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Momoji Kubo

Section

Institute for Materials Research

Job title

Professor

Degree

博士（工学）（東北大学）

researchmap

https://researchmap.jp/momoji

J-GLOBAL ID

200901086869724327

Research History 7

2017/04 - Present

東北大学金属材料研究所計算材料学センター　センター長
2015/03 - Present

東北大学金属材料研究所　教授
2008/01 - 2015/03

東北大学大学院工学研究科　教授
2007/04 - 2007/12

東北大学大学院工学研究科　准教授学校教育法の改正により
2001/04 - 2007/03

東北大学大学院工学研究科　助教授
1997/04 - 2001/03

東北大学大学院工学研究科　助手大学院重点化による配置替え
1992/07 - 1997/03

東北大学工学部　助手

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Education 2

Kyoto University　Graduate School, Division of Engineering　石油化学専攻

- 1992/03
Kyoto University　Faculty of Engineering　石油化学科

- 1990/03

Committee Memberships 75

計算物質科学協議会　運営委員会委員長

2025/04 - Present
計算物質科学協議会　代表

2025/04 - Present
計算物質科学協議会　運営委員会委員

2022/04 - Present
日本トライボロジー学会　トライボロジーハンドブック編集委員会委員

2022/01 - Present
東京大学物性研究所附属物質設計評価施設スーパーコンピュータ共同利用課題審査員会　委員

2020/04 - Present
東京大学物性研究所附属物質設計評価施設スーパーコンピュータ共同利用委員会　委員

2020/04 - Present
東京大学物性研究所附属物質設計評価施設運営委員会　委員

2020/04 - Present
HPCIコンソーシアム　正会員

2017/07 - Present
日本金属学会東北支部　代議員

2017/04 - Present
東京大学物性研究所附属計算物質科学研究センター運営委員会　委員

2016/01 - Present
Journal of Computer, Chemistry, Japan - International Edition　Editorial Advisory Board

2015/05 - Present
触媒学会界面分子変換研究会　世話人

2015/03 - Present
触媒学会コンピュータの利用研究会　事務局

2012/06 - Present
Journal of Information Display　Associate Editor

2011/01 - Present
日本学術振興会未踏・ナノデバイステクノロジー第151委員会ナノ・ハイスループット材料技術分科会　委員

2007/09 - Present
日本トライボロジー学会　分子シミュレーションのトライボロジーへの応用に関する研究会委員

2005/04 - Present
日本コンピュータ化学会　理事

2004/04 - Present
日本エネルギー学会　天然ガス部会科学・反応システム分科会委員

2003/01 - Present
触媒学会　「コンピュータの利用研究会」世話人

1999/01 - Present
計算物質科学協議会　運営委員会副委員長

2024/04 - 2025/03
計算物質科学協議会　副代表

2024/04 - 2025/03
公益財団法人未来工学研究所文部科学省科学技術・学術政策研究所委託「科学技術の中長期的発展と将来社会像に関する調査」における「マテリアル・デバイス・プロセス分科会」　委員

2024/06 - 2024/11
公益財団法人未来工学研究所文部科学省科学技術・学術政策研究所委託「科学技術の中長期的発展と将来社会像に関する調査」における「マテリアル・デバイス・プロセス分科会」　委員

2023/08 - 2024/02
計算物質科学協議会　運営委員会委員長

2021/04 - 2022/03
計算物質科学協議会　代表

2021/04 - 2022/03
計算物質科学協議会　運営委員会副委員長

2020/05 - 2021/03
計算物質科学協議会　副代表

2020/05 - 2021/03
計算物質科学連絡会議　委員

2016/12 - 2020/04
公益財団法人未来工学研究所文部科学省科学技術・学術政策研究所委託「科学技術の中長期的発展と将来社会像に関する調査」における「マテリアル・デバイス・プロセス分科会」　委員

2019/08 - 2020/02
新エネルギー・産業技術総合開発機構技術委員会　委員

2017/01 - 2020/02
日本学術振興会科学研究費委員会　専門委員

2017/12 - 2019/11
公益財団法人未来工学研究所文部科学省科学技術・学術政策研究所委託「科学技術の中長期的発展と将来社会像に関する調査」における「マテリアル・デバイス・プロセス分科会」　委員

2018/09 - 2019/03
日本学術振興会「マテリアルインフォマティックスによるものづくりプラットフォームの戦略的構築」に関する研究開発委員会計算科学・計算化学・Informatics分科会　世話人代表

2017/04 - 2019/03
日本学術振興会「マテリアルインフォマティックスによるものづくりプラットフォームの戦略的構築」に関する研究開発委員会　副委員長

2016/04 - 2019/03
東京大学物性研究所附属物質設計評価施設スーパーコンピュータ共同利用委員会　委員

2017/04 - 2018/03
東京大学物性研究所附属物質設計評価施設スーパーコンピュータ共同利用課題審査委員会　委員

2017/04 - 2018/03
日本機械学会誌企画小委員会　委員

2016/05 - 2016/11
日本学術振興会科学研究費委員会　専門委員

2014/12 - 2016/11
新エネルギー・産業技術総合開発機構技術委員会　委員

2015/12 - 2016/03
公益財団法人未来工学研究所文部科学省「科学技術の中長期的発展に係る俯瞰的予測調査」における分野別委員会　マテリアル・プロセス分野委員

2014/07 - 2015/03
日本化学会学術賞・進歩賞選考委員会　分野別選考委員

2014/07 - 2015/03
日本トライボロジー学会編集委員会　委員長

2013/06 - 2014/05
日本トライボロジー学会倫理委員会　委員

2013/06 - 2014/05
日本トライボロジー学会トライボロジスト将来構想委員会　委員

2012/06 - 2014/05
日本トライボロジー学会　理事

2012/06 - 2014/05
日本化学会学術賞・進歩賞選考委員会　分野別選考委員

2013/07 - 2014/03
公益財団法人三重県産業支援センター　技術アドバイザー

2012/04 - 2014/03
経済産業省、戦略的基盤技術高度化支援事業「グリーンイノベーションを加速するLED向けサファイア基板の革新的高効率加工システムの開発」　推進委員会委員

2011/08 - 2014/03
日本学術振興会科学研究費委員会　専門委員

2011/12 - 2013/11
日本トライボロジー学会編集委員会　副委員長

2012/06 - 2013/05
日本トライボロジー学会広報情報化委員会　副委員長

2012/06 - 2013/05
新エネルギー・産業技術総合開発機構技術委員会　委員

2012/05 - 2013/03
財団法人名古屋産業科学研究所　非常勤所員

2011/05 - 2013/03
NEDO、ナノテク・部材イノベーションプログラム・環境安心イノベーションプログラム、「希少金属代替材料開発プロジェクト、精密研磨向けセリウム使用量低減技術開発及び代替材料開発」　推進委員会委員

2011/04 - 2013/03
経済産業省、地域イノベーション創出研究開発事業「酸化セリウム砥粒高速再生技術及びインプロセス処理装置の開発」　推進委員会委員

2011/03 - 2012/03
財団法人三重県産業支援センター　顧問

2009/06 - 2012/03
Journal of Information Display　Editorial Board

2008/10 - 2010/12
日本化学会　東北支部代議員

2007/11 - 2008/10
財団法人大阪科学技術センター附属ニューマテリアルセンター「合金系水素貯蔵材料の耐久性研究」評価解析ワーキンググループ　委員

2006/01 - 2008/03
科学技術振興機構　さきがけ研究研究員

2003/10 - 2007/03
日本化学会　トピックス委員会委員

2003/04 - 2006/03
触媒学会　「コンピュータの利用研究会」世話人代表

2002/01 - 2004/12
財団法人大阪科学技術センター附属ニューマテリアルセンター「合金系水素貯蔵材料の耐久性研究」評価解析ワーキンググループ　委員

2003/08 - 2004/03
化学技術戦略推進機構ケミカルデバイスWG準備委員会　委員

2003/01 - 2004/03
日本表面科学会　会員増強委員

2002/04 - 2004/03
ゼオライト学会　編集委員会委員

1999/09 - 2003/12
日本エネルギー学会　合成燃料部会委員

2001/01 - 2002/12
化学工学会　CVD特別研究会幹事

1999/04 - 2002/03
化学工学会　マイクロサイエンス&テクノロジー委員会委員

1999/04 - 2002/03
ゼオライト学会　理事

2000/01 - 2001/12
科学技術庁金属材料技術研究所　客員研究官

1997/06 - 2000/12
日本化学会　情報化学部会幹事

1998/04 - 2000/03
新化学発展協会「コンピュータケミストリ基礎講座」編集準備委員会　委員

1997/09 - 1998/03
触媒学会　「コンピュータの利用研究会」世話人

1993/01 - 1996/12
大阪工業技術研究所　非常勤研究員

1995/01 - 1995/03

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Professional Memberships 15

ナノ学会
日本金属学会
Electrochemical Society
Materials Research Society
American Chemical Society
The Japan Society of Vacuum and Surface Science
Japan Association of Zeolite
日本コンピュータ化学会
Japanese Society of Tribologists
The Japan Petroleum Institute
The Electrochemical Society of Japan
The Society of Chemical Engineers, Japan
The Japan Society of Applied Physics
Catalysis Society of Japan
The Chemical Society of Japan

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Research Interests 7

ニューラルネットワーク分子動力学法
反応分子動力学法
大規模計算
スーパーコンピュータ
Quantum Chemical Molecular Dynamics
Multi-Scale Computational Science
Multi-Physics Computational Science

Research Areas 5

Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Machine elements and tribology /
Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Design engineering /
Nanotechnology/Materials / Crystal engineering /
Nanotechnology/Materials / Metallic materials /
Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Catalytic processes and resource chemistry /

Awards 13

科研費審査委員表彰

2016/09　日本学術振興会
日本コンピュータ化学会学会賞

2015/05/29　日本コンピュータ化学会　コンピュータ化学の多様な産業技術への実践的応用と産学連携によるコンピュータ化学の発展に関する多岐にわたる業績
日本化学会学術賞

2013/03/23　日本化学会　量子化学に基づくマルチフィジックスシミュレータの開発と化学反応を制御した機械システムの設計
日本溶射協会2010年度論文賞

2010/07/05　日本溶射協会
STLE's Surface Engineering Technical Committee Best Paper Award

2009/07/01　Society of Tribologists and Lubrication Engineers
日本コンピュータ化学会論文賞（吉田賞）

2008/05/22　日本コンピュータ化学会　不規則性多孔体微細構造最適化のための三次元多孔質シミュレータPOCO²の開発と応用
科学技術分野の文部科学大臣表彰（若手科学者賞）

2006/04/18　文部科学大臣　計算科学分野におけるマルチフィジックスシミュレータの研究
触媒学会奨励賞

2005/03/30　触媒学会　触媒設計のための計算化学プログラムの開発
石油学会奨励賞

2004/05/19　石油学会　コンビナトリアル計算化学システムの開発とその触媒設計への応用
化学工学会奨励賞

2001/04/03　化学工学会　結晶成長シミュレータの開発と低次元構造の原子レベル設計への応用
第５回応用物理学会講演奨励賞

1998/11/26　応用物理学会　粗視化結晶成長分子動力学シミュレーションの理論構築とプログラム開発
Best Poster Award

1998/01/09　XII International Conference on Computers in Chemical Research and Education　Development of Atomistic Crystal Growth Simulator and Its Application to Epitaxial Growth Processes of Metal Oxides
Hindustan Platinum Award

1994/12/24　Catalysis Society of India　Computer Modelling Studies to Locate Porphyrin Complexes inside Microporous Materials

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Papers 514

Reactive molecular dynamics investigation on the interfacial-bond-induced atomic-scale wear process of diamond-like carbon: Effect of carbon hybridization states International-journal International-coauthorship Peer-reviewed

Yiqin Huang, Peng Zhuo, Zhihuang He, Yexin Li, Huajie Xu, Pengfei Shi, Momoji Kubo, Chen Xiao, Steven E. Franklin, Linmao Qian, Yang Wang

Applied Surface Science　696　162924-162924　2025/07
Publisher: Elsevier BV
DOI： 10.1016/j.apsusc.2025.162924 　

ISSN： 0169-4332
Continuous formation and removal mechanism of tribolayer on silicon carbide under water lubricated conditions: A ReaxFF reactive molecular dynamics study International-journal Peer-reviewed

Masayuki Kawaura, Yusuke Ootani, Shogo Fukushima, Yixin Su, Nobuki Ozawa, Koshi Adachi, Momoji Kubo

Tribology International　206　110579-110579　2025/06
Publisher: Elsevier BV
DOI： 10.1016/j.triboint.2025.110579 　

ISSN： 0301-679X
A generalized friction law depicting the thermal effects at chemical bonding interface International-journal International-coauthorship Peer-reviewed

Yang Wang, Yexin Li, Xiao Huang, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Koshi Adachi, Linmao Qian, Wen Wang, Momoji Kubo

Friction　13　9441031　2025/04
Publisher: Tsinghua University Press
DOI： 10.26599/frict.2025.9441031 　

ISSN： 2223-7690

eISSN： 2223-7704
Reactive molecular dynamics simulation study of wear mechanism of SiO2 and TiO2 passive films on MoSiBTiC alloy in high-temperature humid environment International-journal Peer-reviewed

Keaki Watanabe, Mizuho Yokoi, Masayuki Kawaura, Shogo Fukushima, Yixin Su, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

Chemistry Letters　54　(3)　upaf049-upaf049　2025/03/05
Publisher: Oxford University Press (OUP)
DOI： 10.1093/chemle/upaf049 　

ISSN： 0366-7022

eISSN： 1348-0715

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Abstract Amorphous SiO2(a-SiO2)/rutile TiO2 composite films on MoSiBTiC alloy exhibit high wear resistance. However, high-temperature humid environments can accelerate wear. This study examines the wear mechanisms of rutile TiO2(110) and a-SiO2 passive films in a high-temperature humid environment by using molecular dynamics simulation. TiO2 was worn significantly by mechanical deformation and chemical reactions with water, although TiO2 has higher Vickers hardness and chemical stability than SiO2. The remarkable wear of TiO2 is attributed to the exceptionally low shear strength of the rutile TiO2(110) surface.
Suppression of H₂O₂ Formation and Durability of Various Hydrogen Anode Catalysts for Long-Life Fuel Cells International-journal Peer-reviewed

Muhammad Imran, Muhammad Farooq, Wataru Sugimoto, Mitsuharu Chisaka, Waka Nagano, Tatsuya Takeguchi, Nobuki Ozawa, Momoji Kubo, Hanako Nishino, Hiroyuki Uchida

Journal of The Electrochemical Society　172　(3)　034505-034505　2025/03/01
Publisher: The Electrochemical Society
DOI： 10.1149/1945-7111/adbb24 　

ISSN： 0013-4651

eISSN： 1945-7111

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Polymer electrolyte membranes (PEMs) in fuel cells are chemically decomposed by the attack of radicals generated from H₂O₂, which is produced by the reaction of hydrogen adsorbed (H_ad) on the Pt anode supported on carbon black (Pt/CB) with O₂ crossing over through the PEM. We have examined various anode catalysts of PtCo/C_HT (PtCo supported on acetylene-black, followed by a heat treatment), Pt/Ti₄O₇-C (Pt supported on Ti₄O₇ plus amorphous carbon), and commercial Pt/CB (c-Pt/CB) with addition of WO₃ nanoparticles or IrO₂ nanosheets with respect to the H₂O₂ formation rate j(H₂O₂), activity for the hydrogen oxidation reaction (HOR), and durability in an accelerated stress test (AST) consisting of potential changes between 0.02 and 1.0 V in a half-cell with 0.1 M HClO₄ at 80 °C. These catalysts exhibited an excellent suppression of j(H₂O₂) with mass activities (MA) for the HOR comparable to that of c-Pt/CB. The mechanism for suppression of H₂O₂ formation was analyzed by the density functional theory calculation, which demonstrated weakened adsorption of H_ad on Pt surface by an electronic modification effect or an interaction between Pt and oxides. It was found that the PtCo/C_HT catalyst maintained the lowest j(H₂O₂) together with high MA for the HOR over 6000 cycles.
Atomically Dispersed Co–P Moieties via Direct Thermal Exfoliation for Alkaline Hydrogen Electrosynthesis International-journal International-coauthorship Peer-reviewed

Zheng Zhou, Yixin Su, Hao Tan, Yang Wang, Qianwei Huang, Haozhu Wang, Jingyang Wang, Momoji Kubo, Zitao Ni, Yuan Kong, Shenlong Zhao

Journal of the American Chemical Society　147　3994-4004　2025/01/25
Publisher: American Chemical Society (ACS)
DOI： 10.1021/jacs.4c11788 　

ISSN： 0002-7863

eISSN： 1520-5126
Clarification of shear deformation behavior in Fe–Si amorphous alloys by molecular dynamics International-journal Peer-reviewed

Chieko Kuji, Narumasa Miyazaki, Masayoshi Mizutani, Keita Shimada, Nobuki Ozawa, Momoji Kubo, Tsunemoto Kuriyagawa

Materials & Design　249　113566-113566　2025/01
Publisher: Elsevier BV
DOI： 10.1016/j.matdes.2024.113566 　

ISSN： 0264-1275
Environment-dependent tribochemical reaction and wear mechanisms of Diamond-like carbon: A reactive molecular dynamics study International-journal International-coauthorship Peer-reviewed

Jing Zhang, Yang Wang, Qian Chen, Yixin Su, Shandan Bai, Yusuke Ootani, Nobuki Ozawa, Koshi Adachi, Momoji Kubo

Carbon　231　119713-119713　2025/01
Publisher: Elsevier BV
DOI： 10.1016/j.carbon.2024.119713 　

ISSN： 0008-6223
Understanding crack growth within the γ′ Fe4N layer in a nitrided low carbon steel during monotonic and cyclic tensile testing International-journal Peer-reviewed

Rama Srinivas Varanasi, Motomichi Koyama, Mizuho Yokoi, Yusuke Ootani, Momoji Kubo, Kento Tanahara, Osamu Umezawa

Journal of Materials Science　59　(31)　14639-14652　2024/07/28
Publisher: Springer Science and Business Media LLC
DOI： 10.1007/s10853-024-10014-x 　

ISSN： 0022-2461

eISSN： 1573-4803

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Abstract Nitriding is a cost-effective method to realize simultaneous improvements in tensile and fatigue properties and resistance to abrasion and corrosion. Previous studies reported that nitriding pure Fe enhances tensile strength by ~ 70% and fatigue limit by ~ 200%. It is due to the increase in surface hardness caused by the formation of γ′(Fe₄N) and ε(Fe_2-3N) nitrogen-containing intermetallic compound phases. However, the intermetallic compound layer is prone to brittle-like cracking. To better design nitrided steels, it is crucial to identify the crack growth mechanisms via analysis of the microstructural crack growth paths within the ~ 4–6 µm thick nitride layer. In the current work, we statistically evaluate the crack propagation behavior in the γ′ Fe₄N layer during monotonic and cyclic tensile deformation in nitrided low-carbon steel (0.1 wt% C). Since nitriding typically results in the formation of columnar grains, the effect of morphology needs to be clarified. To this end, the steel was shot-peened and subsequently nitrided to promote equiaxed nitride grains morphology (~ 16% increase). Crack growth paths were comparatively evaluated for multiple cracks, and no significant effect of nitride morphology was observed. {100}_γ′ is the predominant transgranular crack path in the monotonic tensile tested specimen, followed by {111}_γ′. It is despite the elastic modulus of {111}_γ′ < {100}_γ′. This contrary behavior is explained by {100}_γ′ plane having the lowest surface energy (density functional theory calculations). In the cyclic tensile loaded specimen, experiments revealed that transgranular cracking along {100}_γ′ (cracking via symmetric dislocation emission) or {111}_γ′ (slip plane cracking) is equally likely. Graphical abstract
Neural network molecular dynamics simulation on friction-induced chemical reactions of Si3N4 in water and ethylene glycol environments International-journal Peer-reviewed

Ryutaro Kudo, Yusuke Ootani, Shogo Fukushima, Nobuki Ozawa, Momoji Kubo

Chemistry Letters　53　(7)　upae114-upae114　2024/07/02
Publisher: Oxford University Press (OUP)
DOI： 10.1093/chemle/upae114 　

ISSN： 0366-7022

eISSN： 1348-0715

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Abstract Silicon nitride (Si3N4) exhibits low friction in aqueous environments due to a tribolayer that is formed through tribochemical reactions. However, the low friction state is not maintained in high contact pressure conditions, where surface-surface contact is dominant at the sliding interface, i.e. the load carrying capacity is low. Recently, it was reported that an ethylene glycol (EG) additive improves the load carrying capacity of Si3N4 in aqueous environments, though their mechanism is still in debate. In this study, we performed friction simulations to analyze the tribochemical reactions of water and an EG additive using a neural network molecular dynamics method which enables large-scale simulation with high accuracy comparable with ab initio molecular dynamics calculations. We found that tribochemical reactions of water produce SiO2 particles. On the other hand, tribochemical reactions of EG produce compounds which consist of carbon, nitrogen, and hydrogen atoms on the Si3N4 surface and the Si3N4 surface is covered by the compounds. Based on this finding, we propose that the compounds covering the Si3N4 surface can improve its load carrying capacity.
Reticular Imine‐linked Coordination Polymers Based on Paddlewheel Diruthenium/Dirhodium Nodes: Synthesis and Metal‐site Dependent Photocatalytic Reduction of CO2 International-journal Peer-reviewed

Chisa Itoh, Masaki Kitada, Mio Kondo, Shigeyuki Masaoka, Haruka Yoshino, Wataru Kosaka, Yusuke Ootani, Junko Matsuda, Momoji Kubo, Toyohiko J. Konno, Hitoshi Miyasaka

ChemSusChem　17　e202400885　2024/06/18
Publisher: Wiley
DOI： 10.1002/cssc.202400885 　

ISSN： 1864-5631

eISSN： 1864-564X

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The paddlewheel‐type dimetal core ([M2]) is a ubiquitous motif in the nodes in coordination polymers (CPs) and metal–organic frameworks (MOFs). However, their preparation has relied on ligand‐substitution‐labile metal ions owing to challenges associated with crystallization. Consequently, examples featuring ligand‐substitution‐inert metal ions, such as Ru or Rh, are scarce. This study presents the synthesis of novel reticular imine‐linked CPs incorporating the paddlewheel‐type diruthenium(II, II) ([Ru2II,II]; 1‐Ru) or dirhodium(II, II) ([Rh2II,II]; 1‐Rh) subunits. The synthetic approach involved a Schiff base dehydration condensation reaction between p‐formylbenzoate‐bridged [Ru2II,II] or [Rh2II,II] precursors (i.e., CHO–Ru and CHO–Rh, respectively) and 2,5‐dimethyl‐1,4‐phenylenediamine in a 1:2 ratio. The catalytic activities of 1‐Ru and 1‐Rh for the photochemical reduction of CO2 in a heterogeneous system depended on the metal site. The 1‐Rusystem exhibited exceptional selectivity, generating 3.0 ´ 104 mmol g‐1 of CO after 24 h of irradiation, whereas the 1‐Rhsystem generated a lower amount of CO (3.2 ´ 103 mmol g‐1). The catalytic activity of 1‐Ru ranked with that of all relevant catalytic systems. This study paves the way for the exploration of [Ru2II,II]‐ or [Rh2II,II]‐based polymers with open metal site‐dependent functional properties.
Unveiling the interaction regimes between atomic oxygen and amorphous carbon surface depending on incident energy International-journal International-coauthorship Peer-reviewed

Pengfei Shi, Lei Chen, Jingxiang Xu, Linmao Qian, Momoji Kubo, Yang Wang

Carbon　226　119229-119229　2024/06
Publisher: Elsevier BV
DOI： 10.1016/j.carbon.2024.119229 　

ISSN： 0008-6223
Direct Oxidation of Methane to Methanol over Transition-Metal-Free Ferrierite Zeolite Catalysts International-journal International-coauthorship Peer-reviewed

Peipei Xiao, Yong Wang, Yao Lu, Kengo Nakamura, Nobuki Ozawa, Momoji Kubo, Hermann Gies, Toshiyuki Yokoi

Journal of the American Chemical Society　146　(14)　10014-10022　2024/04/01
Publisher: American Chemical Society (ACS)
DOI： 10.1021/jacs.4c00646 　

ISSN： 0002-7863

eISSN： 1520-5126
Coarse-grained molecular dynamics simulation of the effect of cross-linking on the wear mechanism of polymer brush International-journal Peer-reviewed

Zhongmin Liu, Yusuke Ootani, Shuichi Uehara, Jing Zhang, Qian Chen, Yang Wang, Nobuki Ozawa, Momoji Kubo

Chemistry Letters　53　(3)　upae035-upae035　2024/03/01
Publisher: Oxford University Press (OUP)
DOI： 10.1093/chemle/upae035 　

ISSN： 0366-7022

eISSN： 1348-0715

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Abstract The effects of a cross-linking layer on the wear resistance of polymer brush were investigated by using molecular dynamics-based sliding simulations. We found that a cross-linking layer improved wear resistance. The cross-linking layer suppressed the interpenetration of polymer chains on the counter surface and thus lowered the frictional force and wear. The degrees of interpenetration decreased as the cross-linking layer closed to the tip of the chain. A cross-linking layer in the tip of the polymer chains was thus found to improve wear resistance most effectively.
Reactive Molecular Dynamics Simulation Study on Atomic-Scale Adhesive Wear Mechanisms of Single Crystalline Body-Centered Cubic Iron International-journal Peer-reviewed

Yusuke Ootani, Masaki Tsuchiko, Masayuki Kawaura, Mizuho Yokoi, Qian Chen, Yuta Asano, Nobuki Ozawa, Momoji Kubo

Tribology Letters　72　(2)　35　2024/03/01
Publisher: Springer Science and Business Media LLC
DOI： 10.1007/s11249-024-01834-8 　

ISSN： 1023-8883

eISSN： 1573-2711

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Abstract The adhesive wear of steel is a crucial issue in many industrial fields because it can lead to serious machine failure. However, the adhesive wear mechanism is still under debate owing to its complexity. Therefore, in this work, we performed reactive molecular dynamics-based sliding simulations of single crystalline body-centered cubic iron and investigated the fundamental atomic-scale adhesive wear mechanism for improving the wear resistance of steel. The effects of surface orientation, sliding direction, and humid atmosphere on the adhesive wear property were analyzed. In the sliding simulation, we observed two adhesive wear types. One is the wear accompanying surface deformation, in which the surface asperities gradually deform by slip and adhere severely. The other is the wear accompanying surface fracture with crack generation. The former can lead to seizures, whereas the latter can lead to wear debris formation. We propose that the rubbing surface orientation and sliding direction alter the atomic-scale adhesive wear type. Wear with surface deformation occurred when the deformation by slip was favorable, whereas wear with surface fracture occurred when slip was not favorable. Understanding the adhesive wear mechanism of iron in humid atmospheres is also important in many industrial fields. When water molecules were present at the sliding interface, both types of adhesive wear were suppressed. At the sliding interface, Fe–OH and Fe–O–Fe groups were formed on the scars through the tribochemical reaction with water. These groups passivated the nascent Fe surfaces and suppressed adhesion to the counter surface, thereby reducing adhesive wear. Therefore, we conclude that the surface orientation and sliding direction determine the atomic-scale adhesive wear type, whereas a humid atmosphere affects the wear amount at the atomic scale.
Methylation of Benzene with Methane Induced by Strong Adsorption of Benzene on Co Ion at α-Position in Zeolite with Moderate Al−Al Distance International-journal Peer-reviewed

Naonobu Katada, Nobuki Ozawa, Etsushi Tsuji, Keigo Kanehara, Akiho Otsuka, Taiga Sakamoto, Kirari Umezawa, Hitoshi Matsubara, Satoshi Suganuma, Momoji Kubo

Microporous and Mesoporous Materials　364　112855-112855　2024/01
Publisher: Elsevier BV
DOI： 10.1016/j.micromeso.2023.112855 　

ISSN： 1387-1811
Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts International-journal Peer-reviewed

Takamasa Saito, Masaki Kubo, Takao Tsukada, Eita Shoji, Gota Kikugawa, Donatas Surblys, Momoji Kubo

The Journal of Chemical Physics　159　(16)　164708　2023/10/27
Publisher: AIP Publishing
DOI： 10.1063/5.0169721 　

ISSN： 0021-9606

eISSN： 1089-7690

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Controlling the dispersion state of nanoparticles in a polymer matrix is necessary to produce polymer nanocomposites. The surface modification of nanoparticles is used to enable their dispersion in polymers. Moreover, molecular dynamics (MD) simulations are useful for revealing the interfacial properties between nanoparticles and polymers to aid in the design of materials. In this study, the effect of surface coverage, modifier length, and polymer species on the interfacial structure and affinity between surface-modified Al2O3 and polymer melts were investigated using all-atom MD simulations. Hexanoic, decanoic, and tetradecanoic acids were used as surface modifiers, and polypropylene (PP), polystyrene (PS), and poly (methyl methacrylate) (PMMA) were used as polymers. The work of adhesion Wadh and the work of immersion Wimm were selected as quantitative measures of affinity. Wadh was calculated using the phantom-wall approach, and Wimm was calculated by simply subtracting the surface tension of polymers γL from Wadh. The results showed that Wadh and Wimm were improved by surface modification with low coverage, owing to a good penetration of the polymer. The effect of modifier length on Wadh and Wimm was small. Whereas Wadh increased in the following order: PP &lt; PS &lt; PMMA, Wimm increased as follows: PMMA &lt; PS &lt; PP. Finally, the trend of Wadh and Wimm was organized using the Flory–Huggins interaction parameter χ between the modifier and the polymer. This study demonstrates that the interfacial affinity can be improved by tuning the surface coverage and modifier species depending on the polymer matrix.
Insights into FinFET Structure Collapse: A Reactive Force Field-Based Molecular Dynamics Investigation International-journal Peer-reviewed

Ryuichi Seki, Naozumi Fujiwara, Masanobu Sato, Yasutoshi Okuno, Momoji Kubo

Solid State Phenomena　346　123-128　2023/08/14
Publisher: Trans Tech Publications, Ltd.
DOI： 10.4028/p-muo0oa 　

eISSN： 1662-9779

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As miniaturization progresses, pattern collapse during the drying step of wet cleaning processes has become a critical issue in the semiconductor industry. In this study, we used reactive molecular dynamics simulations to analyze pattern collapse, with a focus on bondings and reactions. To simulate pattern deformation during the drying process of wet cleaning, we created a FinFET model as a HAR structure. The surface of this model was terminated with hydrogen atoms. The widths between the patterns were changed in order to create a Laplace pressure difference when water molecules were placed on the surface. The model was simulated by placing water molecules up to half the height of the pattern. As a result, the pattern was deformed. Furthermore, by removing water molecules and changing the Laplace pressure balance, it was found that the pattern contacted each other at the tip. The pattern remained in contact when water molecules were removed from the model. In the contact area, the covalent bonds, such as Si-Si and Si-O-Si, were not formed, but instead, hydrogen-to-hydrogen van der Waals bonds were formed between patterns. We calculated the total van der Waals forces between hydrogen atoms at the contact surfaces using the Hamaker equation and calculated the elastic force of the patterns using the beam deflection formula. Our calculations showed that the total van der Waals forces between hydrogen atoms at the contact surfaces were larger than the elastic force of the patterns, indicating that van der Waals forces could be a factor in maintaining the contact of the patterns.
NbTe₄ Phase‐Change Material: Breaking the Phase‐Change Temperature Balance in 2D Van der Waals Transition‐Metal Binary Chalcogenide International-journal Peer-reviewed

Yi Shuang, Qian Chen, Mihyeon Kim, Yinli Wang, Yuta Saito, Shogo Hatayama, Paul Fons, Daisuke Ando, Momoji Kubo, Yuji Sutou

Advanced Materials　35　(39)　2303646　2023/07/30
Publisher: Wiley
DOI： 10.1002/adma.202303646 　

ISSN： 0935-9648

eISSN： 1521-4095

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Abstract 2D van der Waals (vdW) transition metal di‐chalcogenides (TMDs) have garnered significant attention in the nonvolatile memory field for their tunable electrical properties, scalability, and potential for phase engineering. However, their complex switching mechanism and complicated fabrication methods pose challenges for mass production. Sputtering is a promising technique for large‐area 2D vdW TMD fabrication, but the high melting point (typically T_m > 1000 °C) of TMDs requires elevated temperatures for good crystallinity. This study focuses on the low‐T_m 2D vdW TM tetra‐chalcogenides and identifies NbTe₄ as a promising candidate with an ultra‐low T_m of around 447 °C (onset temperature). As‐grown NbTe₄ forms an amorphous phase upon deposition that can be crystallized by annealing at temperatures above 272 °C. The simultaneous presence of a low T_m and a high crystallization temperature T_c can resolve important issues facing current phase‐change memory compounds, such as high Reset energies and poor thermal stability of the amorphous phase. Therefore, NbTe₄ holds great promise as a potential solution to these issues.
Mechanisms of chemical-reaction-induced tensile deformation of an Fe/Ni/Cr alloy revealed by reactive atomistic simulations International-journal International-coauthorship Peer-reviewed

Yang Wang, Haoyu Zhao, Chang Liu, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

RSC Advances　13　(10)　6630-6636　2023/02
Publisher: Royal Society of Chemistry (RSC)
DOI： 10.1039/d2ra07039a 　

eISSN： 2046-2069

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Chemical-reaction-induced deformation mechanism change from FCC-to-HCP to FCC-to-BCC phase transition of high entropy alloy.
Mechanism of superlubricity of a DLC/Si<inf>3</inf>N<inf>4</inf> contact in the presence of castor oil and other green lubricants International-journal International-coauthorship Peer-reviewed

Yun Long, Yang Wang, Volker Weihnacht, Stefan Makowski, Momoji Kubo, Jean Michel Martin, Maria Isabel De Barros Bouchet

Friction　10　(10)　1693-1706　2022/10

DOI： 10.1007/s40544-022-0601-1 　

ISSN： 2223-7690

eISSN： 2223-7704
Definition of Atomic-Scale Contact: What Dominates the Atomic-Scale Friction Behaviors? International-journal International-coauthorship Peer-reviewed

Yang Wang, Jie Qin, Jingxiang Xu, Junhui Sun, Lei Chen, Linmao Qian, Momoji Kubo

Langmuir　38　(38)　11699-11706　2022/09/27

DOI： 10.1021/acs.langmuir.2c01786 　

ISSN： 0743-7463

eISSN： 1520-5827
Effect of Water and Oxygen at Sliding Interface on Friction and Wear of Diamond-like Carbon/Steel: Reactive Molecular Dynamics Simulations International-journal Peer-reviewed

Mizuho YOKOI, Masayuki KAWAURA, Yuta ASANO, Qian CHEN, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

Journal of Computer Chemistry, Japan -International Edition　8　2022-0009　2022/09
Publisher: Society of Computer Chemistry Japan
DOI： 10.2477/jccjie.2022-0009 　

eISSN： 2189-048X
Effect of Pore Size of Carbon Support on Electrode Reaction Activity of Catalyst Layer in Polymer Electrolyte Fuel Cell: Reactive Molecular Dynamics Simulations Peer-reviewed

Tetsuya NAKAMURA, Riku OTSUKI, Shuichi UEHARA, Yuta ASANO, Qian CHEN, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

Journal of Computer Chemistry, Japan　20　(4)　150-154　2022/07
Publisher: Society of Computer Chemistry Japan
DOI： 10.2477/jccj.2022-0008 　

ISSN： 1347-1767

eISSN： 1347-3824
Density-Functional Tight-Binding Molecular Dynamics Simulation of the Bending Mechanism of Molecular Crystals International-journal Peer-reviewed

Yusuke Ootani, Momoji Kubo

The Journal of Physical Chemistry C　126　(25)　10554-10565　2022/06/30
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcc.2c02504 　

ISSN： 1932-7447

eISSN： 1932-7455
Chemical-Reaction-Induced Deformation of Body-Centered Cubic Iron in Supercritical Water Leading to High Risk of Cleavage Fracture: A Reactive Molecular Dynamics Study International-journal International-coauthorship Peer-reviewed

Qian Chen, Jingxiang Xu, Yixin Su, Shuichi Uehara, Shandan Bai, Yang Wang, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

Computational Materials Science　208　111354-111354　2022/06
Publisher: Elsevier BV
DOI： 10.1016/j.commatsci.2022.111354 　

ISSN： 0927-0256
Molecular-Level Elucidation of a Fracture Process in Slide-Ring Gels via Coarse-Grained Molecular Dynamics Simulations International-journal Peer-reviewed

Shuichi Uehara, Yang Wang, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

Macromolecules　55　(6)　1946-1956　2022/03/22
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.macromol.1c01981 　

ISSN： 0024-9297

eISSN： 1520-5835
Three Tribolayers Self-Generated from SiC Individually Work for Reducing Friction in Different Contact Pressures International-journal International-coauthorship Peer-reviewed

Yusuke Ootani, Jingxiang Xu, Fumiya Nakamura, Masayuki Kawaura, Shuichi Uehara, Koki Kanda, Yang Wang, Nobuki Ozawa, Koshi Adachi, Momoji Kubo

The Journal of Physical Chemistry C　126　(5)　2728-2736　2022/02/10
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcc.1c07668 　

ISSN： 1932-7447

eISSN： 1932-7455
Atom-by-Atom and Sheet-by-Sheet Chemical Mechanical Polishing of Diamond Assisted by OH Radicals: A Tight-Binding Quantum Chemical Molecular Dynamics Simulation Study International-journal International-coauthorship Peer-reviewed

Kentaro Kawaguchi, Yang Wang, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

ACS Applied Materials & Interfaces　13　(34)　41231-41237　2021/09/01
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acsami.1c09468 　

ISSN： 1944-8244

eISSN： 1944-8252
Heterogeneous yielding mechanisms of body centered cubic iron for high resistance to chemical reaction-induced deterioration in supercritical water environments: A reactive molecular dynamics study International-coauthorship Peer-reviewed

Qian Chen, Jing Zhang, Zhongmin Liu, Yang Wang, Yusuke Ootani, Jingxiang Xu, Nobuki Ozawa, Momoji Kubo

Scripta Materialia　202　113997-113997　2021/09
Publisher: Elsevier BV
DOI： 10.1016/j.scriptamat.2021.113997 　

ISSN： 1359-6462
Different Etching Mechanisms of Diamond by Oxygen and Hydrogen Plasma: a Reactive Molecular Dynamics Study International-journal International-coauthorship Peer-reviewed

Jingxiang Xu, Kang Lu, Ding Fan, Yang Wang, Shaolin Xu, Momoji Kubo

The Journal of Physical Chemistry C　125　(30)　16711-16718　2021/08/05
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcc.1c03919 　

ISSN： 1932-7447

eISSN： 1932-7455
Selective Wear Behaviors of a Water-Lubricating SiC Surface under Rotating-Contact Conditions Revealed by Large-Scale Reactive Molecular Dynamics Simulations International-journal Peer-reviewed

Yang Wang, Keita Yukinori, Ryo Koike, Yusuke Ootani, Koshi Adachi, Momoji Kubo

The Journal of Physical Chemistry C　125　(27)　14957-14964　2021/07/15
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcc.1c02765 　

ISSN： 1932-7447

eISSN： 1932-7455
Role of OH Termination in Mitigating Friction of Diamond-like Carbon under High Load: A Joint Simulation and Experimental Study International-journal Peer-reviewed

Yang Wang, Kentaro Hayashi, Yusuke Ootani, Shandan Bai, Tomomi Shimazaki, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Maria-Isabel De Barros Bouchet, Jean Michel Martin, Momoji Kubo

Langmuir　37　(20)　6292-6300　2021/05/25
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.langmuir.1c00727 　

ISSN： 0743-7463

eISSN： 1520-5827
Cooperative roles of chemical reactions and mechanical friction in chemical mechanical polishing of gallium nitride assisted by OH radicals: tight-binding quantum chemical molecular dynamics simulations Peer-reviewed

Kentaro Kawaguchi, Yang Wang, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

Physical Chemistry Chemical Physics　23　(7)　4075-4084　2021/02/21

DOI： 10.1039/d0cp05826b 　

ISSN： 1463-9076
Non-Empirical Law for Nanoscale Atom-by-Atom Wear Peer-reviewed

Yang Wang, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Koshi Adachi, Momoji Kubo

ADVANCED SCIENCE　8　(2)　2021/01

DOI： 10.1002/advs.202002827 　

eISSN： 2198-3844
Potential of low-resistivity Cu2Mg for highly scaled interconnects and its challenges International-journal Peer-reviewed

Linghan Chen, Qian Chen, Daisuke Ando, Yuji Sutou, Momoji Kubo, Junichi Koike

Applied Surface Science　537　148035-148035　2021/01
Publisher: Elsevier BV
DOI： 10.1016/j.apsusc.2020.148035 　

ISSN： 0169-4332
Generation of "Graphene Arch-Bridge" on a Diamond Surface by Si Doping: A First-Principles Computational Study Peer-reviewed

Shandan Bai, Jingxiang Xu, Yang Wang, Qi Zhang, Takeshi Tsuruda, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean Michel Martin, Momoji Kubo

Journal of Physical Chemistry C　124　(48)　26379-26386　2020/12/03

DOI： 10.1021/acs.jpcc.0c09716 　

ISSN： 1932-7447

eISSN： 1932-7455
First-Principles Molecular Dynamics Study of Silicon-Based Ceramics: Different Tribochemical Reaction Mechanisms during the Running-in Period of Silicon Nitride and Silicon Carbide Peer-reviewed

Yusuke Ootani, Jingxiang Xu, Koshi Adachi, Momoji Kubo

The Journal of Physical Chemistry C　124　(37)　20079-20089　2020/08/21
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcc.0c04613 　

ISSN： 1932-7447

eISSN： 1932-7455
Corrigendum to “Surface reduction processes of cerium oxide surfaces by H2 using ultra accelerated quantum chemical molecular dynamic study‿ [Catal. Today 164 (1) (2011) 9–15](S0920586110006127)(10.1016/j.cattod.2010.10.011)

Md. Korshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Catalysis Today　353　215　2020/08/15
Publisher: Elsevier B.V.
DOI： 10.1016/j.cattod.2016.01.011 　

ISSN： 0920-5861
Reactive Molecular Dynamics Simulations of Wear and Tribochemical Reactions of Diamond like Carbon Interfaces with Nanoscale Asperities under H2 Gas: Implications for Solid Lubricant Coatings Peer-reviewed

Yang Wang, Yixin Su, Jing Zhang, Qian Chen, Jingxiang Xu, Shandan Bai, Yusuke Ootani, Nobuki Ozawa, Maria-Isabel De Barros Bouchet, Jean Michel Martin, Koshi Adachi, Momoji Kubo

ACS Applied Nano Materials　3　(7)　7297-7304　2020/07/24
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acsanm.0c01775 　

ISSN： 2574-0970

eISSN： 2574-0970
Development of a Transferable ReaxFF Parameter Set for Carbon- and Silicon-Based Solid Systems Peer-reviewed

Yang Wang, Yuqing Shi, Qiang Sun, Kang Lu, Momoji Kubo, Jingxiang Xu

Journal of Physical Chemistry C　124　(18)　10007-10015　2020/05/07

DOI： 10.1021/acs.jpcc.0c01645 　

ISSN： 1932-7447

eISSN： 1932-7455
Self-Formed Double Tribolayers Play Collaborative Roles in Achieving Superlow Friction in an Aqueous Environment Peer-reviewed

Yusuke Ootani, Jingxiang Xu, Naoki Takahashi, Kenta Akagami, Satoshi Sakaki, Yang Wang, Nobuki Ozawa, Takahiro Hatano, Koshi Adachi, Momoji Kubo

The Journal of Physical Chemistry C　124　(15)　8295-8303　2020/04/16
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.jpcc.0c02068 　

ISSN： 1932-7447

eISSN： 1932-7455
Reactive Molecular Dynamics Simulation on Friction-induced Chemical Reactions of SiC in Water Environments Peer-reviewed

Masayuki KAWAURA, Yang WANG, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

Journal of Computer Chemistry, Japan　19　(4)　139-141　2020
Publisher: Society of Computer Chemistry Japan
DOI： 10.2477/jccj.2021-0010 　

ISSN： 1347-1767

eISSN： 1347-3824
Coarse-grained molecular dynamics simulation of the wear mechanism of cyclic polymer brushes Peer-reviewed

Zhongmin Liu, Yusuke Ootani, Shuichi Uehara, Jingxiang Xu, Yang Wang, Narumasa Miyazaki, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

Chemistry Letters　49　(10)　2020

DOI： 10.1246/CL.200323 　

ISSN： 0366-7022

eISSN： 1348-0715
Proposal of a new formation mechanism for hydrogenated diamond-like carbon transfer films: Hydrocarbon-emission-induced transfer Peer-reviewed

Yang Wang, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Koshi Adachi, Momoji Kubo

CARBON　154　7-12　2019/12

DOI： 10.1016/j.carbon.2019.07.090 　

ISSN： 0008-6223

eISSN： 1873-3891
Triboemission of hydrocarbon molecules from diamond-like carbon friction interface induces atomic-scale wear Peer-reviewed

Yang Wang, Naohiro Yamada, Jingxiang Xu, Jing Zhang, Qian Chen, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Maria-Isabel De Barros Bouchet, Jean Michel Martin, Shigeyuki Mori, Koshi Adachi, Momoji Kubo

SCIENCE ADVANCES　5　(11)　eaax9301　2019/11

DOI： 10.1126/sciadv.aax9301 　

ISSN： 2375-2548
Prediction of Macroscopic Properties of Diamond-like Carbon from Atomic-Scale Structure Peer-reviewed

Jingxiang Xu, Yang Wang, Yuxin Cen, Bowen Xing, Xingwei Zheng, Yusuke Ootani, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　123　(40)　24609-24614　2019/10

DOI： 10.1021/acs.jpcc.9b07320 　

ISSN： 1932-7447

eISSN： 1932-7455
A Molecular Dynamics Study on Alumina/Carbon Nanotube Composite: How Does Annealing Affect Mechanical Properties? Peer-reviewed

Yixin SU, Jing ZHANG, Qian CHEN, Yang WANG, Narumasa MIYAZAKI, Yusuke OOTANI, Nobuki OZAWA, Momoji KUBO

Journal of Computer Chemistry, Japan　18　(5)　259-262　2019
Publisher: Society of Computer Chemistry Japan
DOI： 10.2477/jccj.2020-0001 　

ISSN： 1347-1767

eISSN： 1347-3824
Cesium Desorption Mechanism in Cs0.33WO3 by First-Principles Molecular Dynamics Calculations Peer-reviewed

S. Yoshio, K. Adachi, M. Kubo

J. Appl. Phys.　126　073101　2019
Development of Coarse-grained Molecular Dynamics Friction Simulator and Its Application to Bottlebrush Polymer Peer-reviewed

Shuichi Uehara, Zhongmin Liu, Narumasa Miyazaki, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

JOURNAL OF COMPUTER CHEMISTRY-JAPAN　18　(2)　105-107　2019

DOI： 10.2477/jccj.2019-0005 　

ISSN： 1347-1767

eISSN： 1347-3824
Graphitization Dynamics of DLC under Water Lubrication Revealed by Molecular Dynamics Simulation Peer-reviewed

Jing Zhang, Yang Wang, Qian Chen, Yixin Su, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Koshi Adachi, Momoji Kubo

JOURNAL OF COMPUTER CHEMISTRY-JAPAN　18　(2)　103-104　2019

DOI： 10.2477/jccj.2019-0001 　

ISSN： 1347-1767

eISSN： 1347-3824
Molecular Interactions between Pentacene and Imidazolium Ionic Liquids: A Molecular Dynamics Study Peer-reviewed

Ida Bagus Hendra Prastiawan, Jingxiang Xu, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Shingo Maruyama, Yuji Matsumoto, Momoji Kubo

Chemistry Letters　47　(9)　1154-1157　2018/09/05
Publisher: The Chemical Society of Japan
DOI： 10.1246/cl.180450 　

ISSN： 0366-7022

eISSN： 1348-0715
Tribochemical reactions and graphitization of diamond-like carbon against alumina give volcano-type temperature dependence of friction coefficients: A tight-binding quantum chemical molecular dynamics simulation Peer-reviewed

Yang Wang, Jingxiang Xu, Jing Zhang, Qian Chen, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Jean Michel Martin, Koshi Adachi, Momoji Kubo

Carbon　133　350-357　2018/07/01
Publisher: Elsevier Ltd
DOI： 10.1016/j.carbon.2018.03.034 　

ISSN： 0008-6223
Contrasting Roles of Water at Sliding Interfaces between Silicon-Based Materials: First-Principles Molecular Dynamics Sliding Simulations Peer-reviewed

Yusuke Ootani, Jingxiang Xu, Takahiro Hatano, Momoji Kubo

Journal of Physical Chemistry C　122　(19)　10459-10467　2018/05/17
Publisher: American Chemical Society
DOI： 10.1021/acs.jpcc.8b01953 　

ISSN： 1932-7455 1932-7447
First-principles calculation of activity and selectivity of the partial oxidation of ethylene glycol on Fe(0 0 1), Co(0 0 0 1), and Ni(1 1 1) Peer-reviewed

Nobuki Ozawa, Shigeki Chieda, Yuji Higuchi, Tatsuya Takeguchi, Miho Yamauchi, Momoji Kubo

Journal of Catalysis　361　361-369　2018/05/01
Publisher: Academic Press Inc.
DOI： 10.1016/j.jcat.2018.03.017 　

ISSN： 1090-2694 0021-9517

eISSN： 1090-2694
Fracture Process of Double-Network Gels by Coarse-Grained Molecular Dynamics Simulation Peer-reviewed

Yuji Higuchi, Keisuke Saito, Takamasa Sakai, Jian Ping Gong, Momoji Kubo

MACROMOLECULES　51　(8)　3075-3087　2018/04

DOI： 10.1021/acs.macromol.8b00124 　

ISSN： 0024-9297

eISSN： 1520-5835
Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains Peer-reviewed

Hailong Peng, Momoji Kubo, Hayato Shiba

Physical Chemistry Chemical Physics　20　(15)　9796-9805　2018
Publisher: Royal Society of Chemistry
DOI： 10.1039/c8cp00698a 　

ISSN： 1463-9076
Ionic Conductivity in Ionic Liquid Nano Thin Films Peer-reviewed

S. Maruyama, I. B. Hendra P, K. Toyabe, Y. Higuchi, M. Kubo, Y. Matsumoto

ACS Nano　12　10509-10517　2018
Effect of fluorination on friction forces between concentrated polymer brushes in the dry state: All-atom molecular dynamics simulation study Peer-reviewed

Shuichi Uehara, Zhongmin Liu, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

Chemistry Letters　47　(6)　784-786　2018
Publisher: Chemical Society of Japan
DOI： 10.1246/cl.180183 　

ISSN： 1348-0715 0366-7022
Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress Peer-reviewed

Yang Wang, Jingxiang Xu, Yusuke Ootani, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean Michel Martin, Momoji Kubo

ACS APPLIED MATERIALS & INTERFACES　9　(39)　34396-34404　2017/10

DOI： 10.1021/acsami.7b07551 　

ISSN： 1944-8244
Parallel Large-Scale Molecular Dynamics Simulation Opens New Perspective to Clarify the Effect of a Porous Structure on the Sintering Process of Ni/YSZ Multiparticles Peer-reviewed

Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, Momoji Kubo

ACS APPLIED MATERIALS & INTERFACES　9　(37)　31816-31824　2017/09

DOI： 10.1021/acsami.7b07737 　

ISSN： 1944-8244
Structure and Function of Transfer Film Formed from PTFE/PEEK Polymer Blend Peer-reviewed

Tasuku Onodera, Jun Nunoshige, Kenji Kawasaki, Koshi Adachi, Kazue Kurihara, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　121　(27)　14589-14596　2017/07

DOI： 10.1021/acs.jpcc.7b02860 　

ISSN： 1932-7447
Deformation and Fracture Processes of a Lamellar Structure in Polyethylene at the Molecular Level by a Coarse-Grained Molecular Dynamics Simulation Peer-reviewed

Yuji Higuchi, Momoji Kubo

MACROMOLECULES　50　(9)　3690-3702　2017/05

DOI： 10.1021/acs.macromol.6b02613 　

ISSN： 0024-9297

eISSN： 1520-5835
Diamond-like carbon coating under oleic acid lubrication: Evidence for graphene oxide formation in superlow friction Peer-reviewed

Maria Isabel De Barros Bouchet, Jean Michel Martin, Jose Avila, Makoto Kano, Kentaro Yoshida, Takeshi Tsuruda, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo, Maria C. Asensio

SCIENTIFIC REPORTS　7　46394　2017/04

DOI： 10.1038/srep46394 　

ISSN： 2045-2322
Parametrization of Reactive Force Field for Iron-Water System Peer-reviewed

Q. Chen, J. Xu, Y. Ootani, N. Ozawa, M. Kubo

J. Comput. Chem., Jpn.　16　110-111　2017
Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian Peer-reviewed

Takeshi Nishimatsu, Anna Gruenebohm, Umesh V. Waghmare, Momoji Kubo

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN　85　(11)　114714　2016/11

DOI： 10.7566/JPSJ.85.114714 　

ISSN： 0031-9015
Experimental and Quantum Chemical Approaches to Develop Highly Selective Nanocatalysts for CO2-free Power Circulation Peer-reviewed

Miho Yamauchi, Nobuki Ozawa, Momoji Kubo

CHEMICAL RECORD　16　(5)　2249-2259　2016/10

DOI： 10.1002/tcr.201600047 　

ISSN： 1527-8999

eISSN： 1528-0691
Coarse-grained molecular dynamics simulation of the void growth process in the block structure of semicrystalline polymers Peer-reviewed

Yuji Higuchi, Momoji Kubo

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING　24　(5)　055006　2016/06

DOI： 10.1088/0965-0393/24/5/055006 　

ISSN： 0965-0393

eISSN： 1361-651X
Inside Cover: Superionic Conduction in Co-Vacant P2-NaxCoO2 Created by Hydrogen Reductive Elimination (Chem. Asian J. 10/2016) Peer-reviewed

Kenichi Kato, Hidetaka Kasai, Akihiro Hori, Masaki Takata, Hiroshi Tanaka, Susumu Kitagawa, Akira Kobayashi, Nobuki Ozawa, Momoji Kubo, Hidekazu Arikawa, Tatsuya Takeguchi, Masaaki Sadakiyo, Miho Yamauchi

Chemistry – An Asian Journal　11　(10)　1465　2016/05

DOI： 10.1002/asia.201600589 　
Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations Peer-reviewed

Kentaro Kawaguchi, Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

ACS APPLIED MATERIALS & INTERFACES　8　(18)　11830-11841　2016/05

DOI： 10.1021/acsami.5b11910 　

ISSN： 1944-8244
Superionic Conduction in Co-Vacant P2-NaxCoO2 Created by Hydrogen Reductive Elimination Peer-reviewed

Kenichi Kato, Hidetaka Kasai, Akihiro Hori, Masaki Takata, Hiroshi Tanaka, Susumu Kitagawa, Akira Kobayashi, Nobuki Ozawa, Momoji Kubo, Hidekazu Arikawa, Tatsuya Takeguchi, Masaaki Sadakiyo, Miho Yamauchi

CHEMISTRY-AN ASIAN JOURNAL　11　(10)　1537-1541　2016/05

DOI： 10.1002/asia.201600370 　

ISSN： 1861-4728

eISSN： 1861-471X
Tribochemical Degradation of Polytetrafluoroethylene Catalyzed by Copper and Aluminum Surfaces Peer-reviewed

Tasuku Onodera, Takayuki Nakakawaji, Koshi Adachi, Kazue Kurihara, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　120　(20)　10857-10865　2016/05

DOI： 10.1021/acs.jpcc.6b00799 　

ISSN： 1932-7447
Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O-2 plasma Peer-reviewed

Hiroshi Ito, Takuya Kuwahara, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

PHYSICAL CHEMISTRY CHEMICAL PHYSICS　18　(11)　7808-7819　2016/03

DOI： 10.1039/c5cp06515a 　

ISSN： 1463-9076

eISSN： 1463-9084
Origin of Chemical Order in a-SixCyHz: Density-Functional Tight-Binding Molecular Dynamics and Statistical Thermodynamics Calculations Peer-reviewed

Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　120　(5)　2615-2627　2016/02

DOI： 10.1021/acs.jpcc.5b08561 　

ISSN： 1932-7447
19pBF-4 Influence of distance between cross-linked points on mechanical property of double-network gel by coarse-grained molecular dynamics simulation

Saito Keisuke, Nishimatsu Takeshi, Higuchi Yuji, Ozawa Nobuki, Kubo Momoji

Meeting Abstracts of the Physical Society of Japan　71　3165-3165　2016
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.71.1.0_3165 　

ISSN： 2189-079X
19aBF-9 Influence of crystal grain boundary on fracture process of lamellar structure by coarse-grained molecular dynamics simulation

Higuchi Y., Kubo M.

Meeting Abstracts of the Physical Society of Japan　71　3153-3153　2016
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.71.1.0_3153 　

ISSN： 2189-079X
量子分子動力学シミュレーションによる単結晶ダイヤモンド基板研磨プロセスの検討

河口健太郎, 樋口祐次, 尾澤伸樹, 久保百司

精密工学会学術講演会講演論文集　2016　853-854　2016
Publisher: 公益社団法人精密工学会
DOI： 10.11522/pscjspe.2016S.0_853 　

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高効率な単結晶ダイヤモンド基板研磨プロセスの確立のため，量子分子動力学シミュレーションを用いたプロセスの検討を行った。砥粒にSiO2，活性種にOHラジカルを用いて，(111)面と(100)面の異なる面方位が研磨プロセスに及ぼす影響について検討した。(111)面はOHラジカルとの化学反応性が低いのに対して，(100)面はOHラジカルとの化学反応によって基板表面の酸化が観察された。この表面酸化が研磨プロセスに及ぼす影響について発表する。
Theoretical Study on Sintering of Ni Nanoparticles in the Anode of Solid Oxide Fuel Cell under Water Vapor Environment Peer-reviewed

Jingxiang Xu, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

2016 IEEE 16TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO)　884-887　2016
Large-Scale Coarse-Grained Molecular Dynamics Simulation Based on MPI Parallel Computing: Mechanical Properties of Polymers in Molecular Scale Peer-reviewed

Y. Higuchi, M. Kubo

HPCS Series　9-14　2016
Effect of Polarity of a Substrate on ZnO Crystal Growth Process by Molecular Dynamics Simulation Peer-reviewed

S. Kawagishi, J. Xu, Y. Ootani, T. Nishimatsu, Y. Higuchi, N. Ozawa, M. Kubo

J. Comput. Chem., Jpn.　15　244-245　2016
Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation Peer-reviewed

Yuji Higuchi, Takeshi Ishikawa, Nobuki Ozawa, Laurent Chazeau, Jean-Yves Cavaille, Momoji Kubo

CHEMICAL PHYSICS　459　96-101　2015/09

DOI： 10.1016/j.chemphys.2015.08.007 　

ISSN： 0301-0104

eISSN： 1873-4421
Nanoscratching of multi-layer graphene by molecular dynamics simulations Peer-reviewed

Qi Zhang, Dongfeng Diao, Momoji Kubo

TRIBOLOGY INTERNATIONAL　88　85-88　2015/08

DOI： 10.1016/j.triboint.2015.03.004 　

ISSN： 0301-679X

eISSN： 1879-2464
Tribocatalytic Reaction of Polytetrafluoroethylene Sliding on an Aluminum Surface Peer-reviewed

Tasuku Onodera, Kenji Kawasaki, Takayuki Nakakawaji, Yuji Higuchi, Nobuki Ozawa, Kazue Kurihara, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　119　(28)　15954-15962　2015/07

DOI： 10.1021/acs.jpcc.5b01370 　

ISSN： 1932-7447
The reason why thin-film silicon grows layer by layer in plasma-enhanced chemical vapor deposition Peer-reviewed

Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

SCIENTIFIC REPORTS　5　9052　2015/03

DOI： 10.1038/srep09052 　

ISSN： 2045-2322
Chemical mechanical properties of perovskite oxide abrasive grain: First-principles approach

Nobuki Ozawa, Yuji Higuchi, Momoji Kubo

ICPT 2014 - Proceedings of International Conference on Planarization/CMP Technology 2014　203-204　2015/01/20
Publisher: Institute of Electrical and Electronics Engineers Inc.
DOI： 10.1109/ICPT.2014.7017280 　
Kubo Laboratory, Tohoku University

M. Kubo, N. Ozawa, Y. Higuchi, T. Nishimatsu, S. Bai

Toraibarojisuto/Journal of Japanese Society of Tribologists　60　(6)　357-358　2015
Publisher: Japanese Society of Tribologists
ISSN： 0915-1168
17aCU-7 Fracture process of lamellarly-structured polyethylene by coarse-grained molecular dynamics simulation

Higuchi Y., Ozawa N., Kubo M.

Meeting Abstracts of the Physical Society of Japan　70　2925-2925　2015
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.70.2.0_2925 　

ISSN： 2189-079X
19aCU-03 Coarse-grained molecular dynamics simulation for influence of double-network gel structure on mechanical property

Saito Keisuke, Nishimatsu Takeshi, Higuchi Yuji, Ozawa Nobuki, Kubo Momoji

Meeting Abstracts of the Physical Society of Japan　70　3022-3022　2015
Publisher: The Physical Society of Japan (JPS)
DOI： 10.11316/jpsgaiyo.70.2.0_3022 　

ISSN： 2189-079X
量子分子動力学法に基づく化学機械研磨プロセスシミュレータの開発と応用（キーノートスピーチ）

久保百司, 河口健太郎, 樋口祐次, 尾澤伸樹

精密工学会学術講演会講演論文集　2015　375-376　2015
Publisher: 公益社団法人精密工学会
DOI： 10.11522/pscjspe.2015A.0_375 　

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半導体素子のCu配線，GaN膜成長用のGaN基板とα-Al2O3基板の平坦化技術向上には，化学機械研磨(CMP)メカニズムの解明が強く求められている．本研究では，量子分子動力学法に基づくCMPシミュレータを開発し，「化学反応」と「摩擦，応力，拡散，流体」などが複雑に絡み合ったCu表面，GaN表面，α-Al2O3表面のCMPメカニズムを解明することに成功した．
量子化学計算を用いたGaN CMPにおけるOHラジカルの量が化学反応および研磨プロセスに及ぼす影響の解明

河口健太郎, 樋口祐次, 尾澤伸樹, 久保百司

精密工学会学術講演会講演論文集　2015　379-380　2015
Publisher: 公益社団法人精密工学会
DOI： 10.11522/pscjspe.2015A.0_379 　

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難加工材料であるGaN基板の平坦化プロセスにおいて、OHラジカルを活性種として用いた化学機械研磨により、高効率に研磨が可能であることが示唆されている。しかし、摩擦面における化学反応を伴う研磨メカニズムは不明である。本研究は、量子分子動力学法を用いることで、摩擦面における化学反応を伴う研磨プロセスを解明した。さらに、第一原理計算よりGaN基板と作用するOHラジカルの量が化学反応に及ぼす影響について明らかにした。
計算化学手法によるOHラジカル援用GaN化学機械研磨プロセスの検討

河口健太郎, 樋口祐次, 尾澤伸樹, 久保百司

精密工学会学術講演会講演論文集　2015　389-390　2015
Publisher: 公益社団法人精密工学会
DOI： 10.11522/pscjspe.2015S.0_389 　

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活性種としてOHラジカルを用いたSiO₂砥粒によるGaN基板研磨プロセスについて、計算化学手法を用いた解析を行った。その結果、OHラジカルとGaN基板との化学反応により吸着O原子が生成し、摩擦面でO原子が基板内へと押し込まれることでGa-N結合を解離するメカニズムを明らかにした。さらに、摩擦面において基板表面Ga原子と砥粒表面Si原子間でGa-O-Si結合を生成し、砥粒の移動によりGa原子が削り取られる研磨メカニズムを明らかにした。
Recycling Simulation of Used CeO₂ Abrasive Grain for CMP of Glass Surface based on Molecular Dynamics Method

Ozawa Nobuki, Kang Zhou, Kawaguchi Kentaro, Higuchi Yuji, Kubo Momoji

Proceedings of JSPE Semestrial Meeting　2015　395-396　2015
Publisher: The Japan Society for Precision Engineering
DOI： 10.11522/pscjspe.2015S.0_395 　
Atomically mixed Fe-group nanoalloys: catalyst design for the selective electrooxidation of ethylene glycol to oxalic acid Peer-reviewed

Takeshi Matsumoto, Masaaki Sadakiyo, Mei Lee Ooi, Tomokazu Yamamoto, Syo Matsumura, Kenichi Kato, Tatsuya Takeguchi, Nobuki Ozawa, Momoji Kubo, Miho Yamauchi

PHYSICAL CHEMISTRY CHEMICAL PHYSICS　17　(17)　11359-11366　2015

DOI： 10.1039/c5cp00954e 　

ISSN： 1463-9076

eISSN： 1463-9084
Density functional theory study of dopant effect on sintering in the anode of solid oxide fuel cell Peer-reviewed

Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

ECS Transactions　68　(1)　3187-3193　2015
Publisher: Electrochemical Society Inc.
DOI： 10.1149/06801.3187ecst 　

ISSN： 1938-6737 1938-5862
Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method Peer-reviewed

Jingxiang Xu, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, Momoji Kubo

JOURNAL OF MATERIALS CHEMISTRY A　3　(43)　21518-21527　2015

DOI： 10.1039/c5ta05575j 　

ISSN： 2050-7488

eISSN： 2050-7496
Development and Application of a Double-Network Gel Modeling Method for Fracture Process Using a Coarse-Grained Molecular Dynamics Simulation Peer-reviewed

K. Saito, Y. Higuchi, N. Ozawa, M. Kubo

J. Comput. Chem., Jpn.　14　(3)　94-95　2015
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.2015-0053 　

ISSN： 1347-1767

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We examine the mechanism of fracture processes in a double-network (DN) gel model by using a coarse-grained molecular dynamics simulation. Initially, we develop a modeling method for DN gel containing both slightly and highly cross-linked networks, and then stretch the DN gel model. During stretching, the highly cross-linked network begins to dissociate at a strain of 1.0, increasing the stress. At strains from 4.0 to 5.0, the slightly and highly cross-linked networks simultaneously dissociate and the stress decreases. Then, the dissociation of the highly cross-linked network stops and only the slightly cross-linked network dissociates at a strain of 12.0, while the stress remains almost the same. We reveal that characteristics of each type of network gradually appear in the DN gel. Next, we change the polymer chain length to reveal its influence on the mechanical properties of the gel. An increase in the length of the slightly cross-linked network chains improves the strength of the DN gel, whereas that of the highly cross-linked network chains does not affect its strength. An increase in the slightly cross-linked network chain length increases the number of entanglements, leading to the increase in strength.
Tight-Binding Quantum Chemical Molecular Dynamics Simulations of Mechanisms of SiO2 Etching Processes for CF2 and CF3 Radicals Peer-reviewed

Hiroshi Ito, Takuya Kuwahara, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, Seiji Samukawa, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　118　(37)　21580-21588　2014/09

DOI： 10.1021/jp5015252 　

ISSN： 1932-7447
Effect of Tribochemical Reaction on Transfer-Film Formation by Poly(tetrafluoroethylene) Peer-reviewed

Tasuku Onodera, Kenji Kawasaki, Takayuki Nakakawaji, Yuji Higuchi, Nobuki Ozawa, Kazue Kurihara, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　118　(22)　11820-11826　2014/06

DOI： 10.1021/jp503331e 　

ISSN： 1932-7447
Chemical Reaction Mechanism of Polytetrafluoroethylene on Aluminum Surface under Friction Condition Peer-reviewed

Tasuku Onodera, Kenji Kawasaki, Takayuki Nakakawaji, Yuji Higuchi, Nobuki Ozawa, Kazue Kurihara, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　118　(10)　5390-5396　2014/03

DOI： 10.1021/jp412461q 　

ISSN： 1932-7447
Communication: Different behavior of Young's modulus and fracture strength of CeO2: Density functional theory calculations Peer-reviewed

Ryota Sakanoi, Tomomi Shimazaki, Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, Momoji Kubo

JOURNAL OF CHEMICAL PHYSICS　140　(12)　121102　2014/03

DOI： 10.1063/1.4869515 　

ISSN： 0021-9606

eISSN： 1089-7690
Computational study on chemical mechanical polishing properties of perovskite oxide abrasive grain

Nobuki Ozawa, Miho Nakamura, Kentaro Kawaguchi, Takeshi Ishikawa, Yuji Higuchi, Momoji Kubo

5th World Tribology Congress, WTC 2013　3　1915-1916　2014
Publisher: Politecnico di Torino (DIMEAS)
Density functional theory analysis of methanation reaction of CO2 on Ru nanoparticle supported on TiO2 (101) Peer-reviewed

Satoshi Akamaru, Tomomi Shimazaki, Momoji Kubo, Takayuki Abe

APPLIED CATALYSIS A-GENERAL　470　405-411　2014/01

DOI： 10.1016/j.apcata.2013.11.016 　

ISSN： 0926-860X

eISSN： 1873-3875
Tight-binding quantum chemical molecular dynamics simulations of the low friction mechanism of fluorine-terminated diamond-like carbon films Peer-reviewed

Shandan Bai, Hiroki Murabayashi, Yoshihiko Kobayashi, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean Michel Martin, Momoji Kubo

RSC ADVANCES　4　(64)　33739-33748　2014

DOI： 10.1039/c4ra04065a 　

ISSN： 2046-2069
Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-Like Carbon Films: Quantum Chemical Molecular Dynamics Simulation Peer-reviewed

H. Murabayashi, T. Tsuruda, Y. Wang, Y. Kobayashi, S. Bai, Y. Higuchi, N. Ozawa, K. Adachi, M. Kubo

J. Comput. Chem., Jpn.　13　177-178　2014

DOI： 10.2477/jccj.2014-0034 　
Different Crystal Growth Mechanisms of Si(001)-(2 x 1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations Peer-reviewed

Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuld Ozawa, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　117　(30)　15602-15614　2013/08

DOI： 10.1021/jp4021504 　

ISSN： 1932-7447
Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System Peer-reviewed

Jingxiang Xu, Ryota Sakanoi, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　117　(19)　9663-9672　2013/05

DOI： 10.1021/jp310920d 　

ISSN： 1932-7447
Transfer-Film Formation Mechanism of Polytetrafluoroethylene: A Computational Chemistry Approach Peer-reviewed

Tasuku Onodera, Minseok Park, Kenichi Souma, Nobuki Ozawa, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　117　(20)　10464-10472　2013/05

DOI： 10.1021/jp400515j 　

ISSN： 1932-7447
Chemical Reaction Dynamics of SiO2 Etching by CF2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations Peer-reviewed

Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, Seiji Samukawa, Momoji Kubo

JAPANESE JOURNAL OF APPLIED PHYSICS　52　(2)　026502　2013/02

DOI： 10.7567/JJAP.52.026502 　

ISSN： 0021-4922

eISSN： 1347-4065
Nanoscratching of multi-layer graphene by molecular dynamics simulations

Qi Zhang, Dongfeng Diao, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

5th World Tribology Congress, WTC 2013　2　1708-1711　2013
Publisher: Politecnico di Torino (DIMEAS)
Quantum chemical molecular dynamics simulations of mechano-chemical reactions during chemical mechanical polishing processes for semiconductor devices

Kentaro Kawaguchi, Takeshi Ishikawa, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

5th World Tribology Congress, WTC 2013　4　3075-3076　2013
Publisher: Politecnico di Torino (DIMEAS)
Computational chemistry study on tribo-chemical reaction mechanism of polytetrafluoroethylene in various environments

Tasuku Onodera, Kenji Kawasaki, Takayuki Nakakawaji, Yuji Higuchi, Nobuki Ozawa, Kazue Kurihara, Momoji Kubo

5th World Tribology Congress, WTC 2013　4　3362-3364　2013
Publisher: Politecnico di Torino (DIMEAS)
First-principles and tight-binding quantum chemical molecular dynamics studies for low friction mechanism of carbon nitride coatings

Sciichiro Sato, Shandan Bai, Takeshi Ishikawa, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean-Michel Martin, Momoji Kubo

5th World Tribology Congress, WTC 2013　1　678-679　2013
Publisher: Politecnico di Torino (DIMEAS)
Ultralow friction of h and f-terminated DLC films under UHV. A computational study

Shandan Bai, Seiichiro Sato, Takeshi Ishikawa, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Jean Michel Martin, Momoji Kubo

5th World Tribology Congress, WTC 2013　1　745-746　2013
Publisher: Politecnico di Torino (DIMEAS)
Elucidation of mechanical polishing mechanism controlled by chemical reaction: Quantum chemical molecular dynamics simulation and first-principles calculation

Nobuki Ozawa, Kentaro Kawaguchi, Momoji Kubo

Toraibarojisuto/Journal of Japanese Society of Tribologists　58　(9)　616-621　2013

ISSN： 0915-1168
Application of Reaction Time Accelerating Molecular Dynamics to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization Peer-reviewed

H. Takaba, H. Zhong, H. Tsuboi, M. Kubo, A. Miyamoto

J. Comput. Chem. Jpn.　12　(1)　43-51　2013
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.2012-0025 　

ISSN： 1347-1767

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This paper presents an efficient method to integrate chemical reactions into molecular dynamics. The methodology requires no more than the knowledge of the empirical intermolecular potentials for the species at play as well as the elementary reaction path among them. We have applied the method to evaluate the reaction rate of copolymerization of ethylene and 1-butene using C₅(CH₃)₄-Si-(CH₃)₂-N-C₅(CH₃)₃-C-(CH₃)₃-Ti-Cl₂)/methylaluminoxane catalyst, and have successfully demonstrated the propagation dynamics under the same conditions as in the experiment. The reaction rate was estimated from the calculated amount of the polymerized monomers by introducing principles of transition state theory. The calculated reaction rates are comparable with experiment, which illustrates the validity of the method. The simplicity of the RTAMD scheme enables the simulation of large scale systems involving large numbers of simultaneous chemical reactions and the evaluation of the reaction rate.
Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation Peer-reviewed

Shandan Bai, Tasuku Onodera, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY C　116　(23)　12559-12565　2012/06

DOI： 10.1021/jp300937n 　

ISSN： 1932-7447
Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes Peer-reviewed

Takuya Kuwahara, Hiroshi Ito, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　116　(23)　12525-12531　2012/06

DOI： 10.1021/jp3002542 　

ISSN： 1932-7447
Analytical technology - Introduction to atomistic and molecular simulations

Nobuki Ozawa, Momoji Kubo

Toraibarojisuto/Journal of Japanese Society of Tribologists　57　(4)　255-256　2012/04/15

ISSN： 0915-1168
Efficient density functional theory calculations with weak hydrogen quantum effect: Electron density analysis Peer-reviewed

Tomomi Shimazaki, Momoji Kubo

CHEMICAL PHYSICS LETTERS　525-26　134-139　2012/02

DOI： 10.1016/j.cplett.2011.12.059 　

ISSN： 0009-2614

eISSN： 1873-4448
Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study Peer-reviewed

Kentaro Hayashi, Seiichiro Sato, Shandan Bai, Yuji Higuchi, Nobuki Ozawa, Tomomi Shimazaki, Koshi Adachi, Jean-Michel Martin, Momoji Kubo

FARADAY DISCUSSIONS　156　137-146　2012

DOI： 10.1039/c2fd00125j 　

ISSN： 1359-6640

eISSN： 1364-5498
Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between alpha-PtO2-like and beta-PtO2-like structures Peer-reviewed

Tomomi Shimazaki, Toshiya Suzuki, Momoji Kubo

THEORETICAL CHEMISTRY ACCOUNTS　130　(4-6)　1031-1038　2011/12

DOI： 10.1007/s00214-011-1012-y 　

ISSN： 1432-881X

eISSN： 1432-2234
Communication: The reason why +c ZnO surface is less stable than -c ZnO surface: First-principles calculation Peer-reviewed

Seitaro Ito, Tomomi Shimazaki, Momoji Kubo, Hideomi Koinuma, Masatomo Sumiya

JOURNAL OF CHEMICAL PHYSICS　135　(24)　241103　2011/12

DOI： 10.1063/1.3675680 　

ISSN： 0021-9606
Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics Peer-reviewed

Kentaro Hayashi, Kotoe Tezuka, Nobuki Ozawa, Tomomi Shimazaki, Koshi Adachi, Momoji Kubo

JOURNAL OF PHYSICAL CHEMISTRY C　115　(46)　22981-22986　2011/11

DOI： 10.1021/jp207065n 　

ISSN： 1932-7447
Comparison of reactivity on step and terrace sites of Pd(3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study Peer-reviewed

Farouq Ahmed, Ryo Nagumo, Ryuji Miura, Suzuki Ai, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

APPLIED SURFACE SCIENCE　257　(24)　10503-10513　2011/10

DOI： 10.1016/j.apsusc.2011.07.028 　

ISSN： 0169-4332

eISSN： 1873-5584
Computational Study on Carrier Injection in Ca/Poly(9,9 '-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods Peer-reviewed

Itaru Yamashita, Hiroaki Onuma, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　50　(4)　04DK02　2011/04

DOI： 10.1143/JJAP.50.04DK02 　

ISSN： 0021-4922

eISSN： 1347-4065
Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells Peer-reviewed

Sho Hirose, Itaru Yamashita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　50　(4)　04DP05　2011/04

DOI： 10.1143/JJAP.50.04DP05 　

ISSN： 0021-4922
Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode Peer-reviewed

Mari Onodera, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　50　(4)　04DP06　2011/04

DOI： 10.1143/JJAP.50.04DP06 　

ISSN： 0021-4922

eISSN： 1347-4065
Surface reduction processes of cerium oxide surfaces by H-2 using ultra accelerated quantum chemical molecular dynamic study Peer-reviewed

Md Korshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

CATALYSIS TODAY　164　(1)　9-15　2011/04

DOI： 10.1016/j.cattod.2010.10.011 　

ISSN： 0920-5861

eISSN： 1873-4308
Modeling of hydrogen vacancy for dissociative adsorption of H-2 on Pd (111) surface by a quantum chemical molecular dynamics Peer-reviewed

Farouq Ahmed, Md. Khorshed Alam, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

CATALYSIS TODAY　164　(1)　16-22　2011/04

DOI： 10.1016/j.cattod.2010.10.009 　

ISSN： 0920-5861
Analytical energy gradient of Gaussian and Fourier transform (GFT) method for periodic condensed systems Peer-reviewed

Tomomi Shimazaki, Momoji Kubo

Chemical Physics Letters　503　(4-6)　316-321　2011/02/17

DOI： 10.1016/j.cplett.2010.12.089 　

ISSN： 0009-2614
Molecular modeling of supported precious metal catalyst for the reduction of automobile exhaust: A quantum chemical molecular dynamics study

Farouq Ahmed, Ryo Nagumo, Ryuji Muira, Suzuki Ai, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

ACS National Meeting Book of Abstracts　2011

ISSN： 0065-7727
A Computational Chemistry Study on Friction of h-MoS2 Part II Friction Anisotropy Peer-reviewed

Tasuku Onodera, Yusuke Morita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Momoji Kubo, Jean-Michel Martin, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　114　(48)　15832-15838　2010/12

DOI： 10.1021/jp1064775 　

ISSN： 1520-6106
Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics Peer-reviewed

Md. Khorshed Alam, Farouq Ahmed, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

APPLIED SURFACE SCIENCE　257　(5)　1383-1389　2010/12

DOI： 10.1016/j.apsusc.2010.08.028 　

ISSN： 0169-4332

eISSN： 1873-5584
Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study Peer-reviewed

Farouq Ahmed, Md. Khorshed Alam, Ryuji Muira, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

APPLIED SURFACE SCIENCE　256　(24)　7643-7652　2010/10

DOI： 10.1016/j.apsusc.2010.06.021 　

ISSN： 0169-4332
An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method Peer-reviewed

S. Jung, A. Suzuki, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, A. Miyamoto

TOPICS IN CATALYSIS　53　(7-10)　700-706　2010/06

DOI： 10.1007/s11244-010-9508-6 　

ISSN： 1022-5528
Large-scale quantum chemical molecular dynamics study on CO oxidation reaction on precious metal surface Peer-reviewed

Sunho Jung, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

e-Journal of Surface Science and Nanotechnology　8　272-274　2010/05/29

DOI： 10.1380/ejssnt.2010.272 　

ISSN： 1348-0391
The effect of R249S carcinogenic and H168R-R249S suppressor mutations on p53-DNA interaction, a multi scale computational study Peer-reviewed

Shah Md. Abdur Rauf, Mohamed Ismael, Kamlesh Kumar Sahu, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

COMPUTERS IN BIOLOGY AND MEDICINE　40　(5)　498-508　2010/05

DOI： 10.1016/j.compbiomed.2010.03.004 　

ISSN： 0010-4825
Quantum Chemistry Study on Absorption Spectra, Electronic and Electrical Properties of Organic Dye on Anatase(001) Peer-reviewed

Chen Lv, Kei Ogiya, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY　10　(4)　2434-2443　2010/04

DOI： 10.1166/jnn.2010.1398 　

ISSN： 1533-4880
Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on Nascent Iron Surface: A Hybrid Quantum Chemical/Classical Molecular Dynamics Study Peer-reviewed

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY　10　(4)　2495-2502　2010/04

DOI： 10.1166/jnn.2010.1399 　

ISSN： 1533-4880
Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives Peer-reviewed

T. Onodera, R. Miura, A. Suzuki, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, A. Miyamoto

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING　18　(3)　034009　2010/04

DOI： 10.1088/0965-0393/18/3/034009 　

ISSN： 0965-0393
Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+-doped phosphors Peer-reviewed

Hiroaki Onuma, Itaru Yamashita, Kazumi Serizawa, Hiroaki Tanno, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY　18　(4)　301-309　2010/04

DOI： 10.1889/JSID18.4.301 　

ISSN： 1071-0922
Host emission from BaMgAl10O17 and SrMgAl10O17 phosphor: Effects of temperature and defect level Peer-reviewed

Hiroaki Onuma, Hiroaki Tanno, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Ramesh Chandra Deka, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY　18　(3)　211-222　2010/03

DOI： 10.1889/JSID18.3.211 　

ISSN： 1071-0922
Applying ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand protein interactions Peer-reviewed

Kamlesh Kumar Sahu, Mohamed Ismael, Shah Md. Abdur Rauf, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Ramesh Chandra Deka, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

MEDICINAL CHEMISTRY RESEARCH　19　(1)　1-10　2010/02

DOI： 10.1007/s00044-009-9167-y 　

ISSN： 1054-2523
Development of quantum efficiency simulator for phosphors and its application to Eu2+-doped SrS

Hiroaki Onuma, Itaru Yamashita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Proceedings of International Meeting on Information Display　108-109　2010

ISSN： 1738-7558
Computational study on cation effects on emission wavelength of Ca 1-xMxAlSiN3:Eu2+ (M=Li,Na,Mg,Sr,Ba,Y,La)

Hiroaki Onuma, Itaru Yamashita, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Proceedings of International Meeting on Information Display　26-27　2010

ISSN： 1738-7558
Theoretical studies of hydrogen spillover mechanism for developing next generation automobile catalyst: A quantum chemical molecular dynamics study

Farouq Ahmed, Ryuji Muira, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

ACS National Meeting Book of Abstracts　2010

ISSN： 0065-7727
計算化学による生物燃料電池のメディエータの評価

高羽洋充, 小林大, 南雲亮, 三浦隆治, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2010　685-685　2010
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2010f.0.685.0 　
電極の多孔体構造を考慮したイオン拡散経路シミュレーション手法の開発

高羽洋充, 南雲亮, 三浦隆治, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2010　332-332　2010
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2010f.0.332.0 　
膜材料内部における水分子のミクロダイナミクス

南雲亮, 三浦隆治, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2010　901-901　2010
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2010f.0.901.0 　
S1106-1-6 Examination of the low friction mechanism of diamond-like carbon using the quantum chemical molecular dynamics method

HAYASHI Kentaro, OZAWA Nobuki, SHIMAZAKI Tomomi, KUBO Momoji

The proceedings of the JSME annual meeting　2010　73-74　2010
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2010.4.0_73 　

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Diamond-like carbon (DLC) coated surface has a super-low friction feature under the specific conditions. Fontaine et al. reported that the super-low friction coefficient is achieved at the interface between a DLC coated surface and the iron surface in high-vacuum environment [This Solid Films, 482, 99, 2005]. They reported that carbon-transfer film on the iron surface is observed when this interface shows the super-low friction. However, the mechanism of the super-low friction is not clear. This study investigates the mechanism by tight-binding quantum chemical molecular dynamics method. We present significant influences of hydrogen molecule to the super-low friction.
J0802-2-5 Molecular Dynamics and Density Functional Theory (DFT) approach on mechanical and fracture properties of Solid Oxide Fuel Cell (SOFC)

MATSUYAMA Takeo, NAKAMURA Miho, OZAWA Nobuki, SHIMAZAKI Tomomi, KUBO Momoji

The proceedings of the JSME annual meeting　2010　217-218　2010
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemecjo.2010.7.0_217 　

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The solid oxide fuel cell (SOFC) has been expected as not only an efficient and high next-generation power source but also a clean energy conversion technology because of no emission of the greenhouse gases such as carbon dioxide. However, its durability has been preventing the practical use, for example its mechanical weakness causes troubles such as cracks on the fuel cell. In this study, we investigate the mechanical properties of yttria-stabilized zirconia (YSZ), which is frequently employed for SOFC material. We employ the program-package NEW-RYUDO, which is based on molecular dynamics simulation. We also discuss the property based on density functional theory.
Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model Peer-reviewed

Mari Onodera, Kei Ogiya, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　49　(4)　04DP10　2010

DOI： 10.1143/JJAP.49.04DP10 　

ISSN： 0021-4922

eISSN： 1347-4065
A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach Peer-reviewed

Tomaru Ogawa, Masayuki Miyano, Yasuhiro Suzuki, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　49　(4)　04DP11　2010

DOI： 10.1143/JJAP.49.04DP11 　

ISSN： 0021-4922
Quantum Chemistry Study of Surface Structure Effects on Secondary Electron Emission in MgO Protecting Layers for Plasma Displays Peer-reviewed

Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Kazuma Suesada, Masaki Kitagaki, Itaru Yamashita, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　49　(4)　04DJ14　2010

DOI： 10.1143/JJAP.49.04DJ14 　

ISSN： 0021-4922
Development of Computational Method for Analysis of Carrier Transfer in Light-Emitting Polymers Peer-reviewed

Itaru Yamashita, Kazumi Serizawa, Hiroaki Onuma, Ai Suzuki, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　49　(4)　04DK13　2010

DOI： 10.1143/JJAP.49.04DK13 　

ISSN： 0021-4922

eISSN： 1347-4065
Multi-scale theoretical study of sintering dynamics of pt for automotive catalyst Peer-reviewed

Ai Suzuki, Ryo Sato, Katsuyoshi Nakamura, Kotaro Okushi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, Akira Miyamoto

SAE International Journal of Fuels and Lubricants　2　(2)　337-345　2010

DOI： 10.4271/2009-01-2821 　

ISSN： 1946-3952 1946-3960
Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation Peer-reviewed

T. Onodera, T. Kuriaki, S. Bai, R. Nagumo, R. Miura, A. Suzuki, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, A. Miyamoto

Tribology Online　5　(3)　173-180　2010
Publisher: Japanese Society of Tribologists
DOI： 10.2474/trol.5.173 　

ISSN： 1881-2198

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We theoretically investigated influences of film deposition condition on a friction of diamond-like carbon (DLC) film using our developed molecular dynamics method. The method can deal with chemical reactions on the basis of our original stochastic equation. DLC slab model was firstly constructed, and carbon atoms were deposited onto its surface with various kinetic energies (1, 10 and 30 eV) to mimic physical vapor deposition process. Lower sp³ carbon concentration and density were obtained for the 1 eV case and "subplantation" phenomenon was found for each model. The dynamical friction of the deposited DLC film/iron oxide combination was also simulated. The friction coefficient for the deposited film with kinetic energy of 1 eV was much lower than that of 10 and 30 eV cases due to the friction-induced structural change. The simulations provided us an important insight on DLC film preparation to achieve low friction regime.
Development and Application of Sintering Dynamics Simulation for Automotive Catalyst

Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

TOPICS IN CATALYSIS　52　(13-20)　1852-1855　2009/12

DOI： 10.1007/s11244-009-9352-8 　

ISSN： 1022-5528
A graph theoretical approach to the effect of mutation on the flexibility of the DNA binding domain of p53 protein Peer-reviewed

Shah Md. Abdur Rauf, Mohamed Ismael, Kamlesh Kumar Sahu, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

CHEMICAL PAPERS　63　(6)　654-661　2009/12

DOI： 10.2478/s11696-009-0068-9 　

ISSN： 0366-6352
A Computational Chemistry Study on Friction of h-MoS2. Part I. Mechanism of Single Sheet Lubrication Peer-reviewed

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Jean-Michel Martin, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　113　(52)　16526-16536　2009/12

DOI： 10.1021/jp9069866 　

ISSN： 1520-6106
Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study Peer-reviewed

Tasuku Onodera, Takanori Kuriaki, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Clotilde Minfray, Jean-Michel Martin, Akira Miyamoto

APPLIED SURFACE SCIENCE　256　(4)　976-979　2009/11

DOI： 10.1016/j.apsusc.2009.04.205 　

ISSN： 0169-4332
Multi-scale theoretical study of support effect on sintering dynamics of Pt Peer-reviewed

Ai Suzuki, Katsuyoshi Nakamura, Ryo Sato, Kotaro Okushi, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, Akira Miyamoto

SURFACE SCIENCE　603　(20)　3049-3056　2009/10

DOI： 10.1016/j.susc.2009.08.017 　

ISSN： 0039-6028
A DFT study on the carbamates formation through the absorption of CO2 by AMP Peer-reviewed

Mohamed Ismael, Riadh Sahnoun, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Shinkichi Shimizu, Carlos A. Del Carpio, Akira Miyamoto

INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL　3　(5)　612-616　2009/09

DOI： 10.1016/j.ijggc.2009.04.002 　

ISSN： 1750-5836
Dynamics of Hydrogen Spillover on Pt/gamma-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study Peer-reviewed

Farouq Ahmed, Md Khorshed Alam, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY C　113　(35)　15676-15683　2009/09

DOI： 10.1021/jp903606e 　

ISSN： 1932-7447
Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach Peer-reviewed

Zhigang Zhu, Ramesh C. Deka, Arunabhiram Chutia, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS　70　(9)　1248-1255　2009/09

DOI： 10.1016/j.jpcs.2009.07.012 　

ISSN： 0022-3697

eISSN： 1879-2553
Electronic Structure Calculation and QSPR Analysis of Eu2+-doped Oxide Phosphors: Relationship between Emission Wavelength and Crystal Structure

ONUMA HIROAKI, YAMASHITA ITARU, SERIZAWA KAZUMI, LUO YI, SUZUKI AI, SAHNOUN RIADH, TSUBOI HIDEYUKI, HATAKEYAMA NOZOMU, ENDOU AKIRA, TAKABA HIROMITSU, DEL CARPIO CARLOS A, KUBO MOMOJI, MIYAMOTO AKIRA, TANNO HIROAKI, KAJIYAMA HIROSHI, KOYAMA MICHIHISA

Dig Tech Pap SID Int Symp (Soc Inf Disp)　2009　(Book 1)　254-257　2009/06

DOI： 10.1889/1.3256755 　

ISSN： 0097-966X
Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2-Constrained Geometry Catalyst Peer-reviewed

Hema Malani, Shigekazu Hayashi, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

TOPICS IN CATALYSIS　52　(6-7)　724-730　2009/06

DOI： 10.1007/s11244-009-9210-8 　

ISSN： 1022-5528
An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications Peer-reviewed

Hideyuki Tsuboi, Arnabhiram Chutia, Chen Lv, Zigang Zhu, Hiroaki Onuma, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM　903　(1-3)　11-22　2009/06

DOI： 10.1016/j.theochem.2008.11.040 　

ISSN： 0166-1280
Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics Peer-reviewed

Md. Khorshed Alam, Farouq Ahmed, Katsuyoshi Nakamura, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY C　113　(18)　7723-7727　2009/05

DOI： 10.1021/jp8088963 　

ISSN： 1932-7447
Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation Peer-reviewed

Hideyuki Tsuboi, Asami Kato, Hiromi Sato, Fumie Hasekura, Saori Oda, Hiroshi Setogawa, Chie Abe, Arnubhiram Chutia, Chen Lv, Zigang Zhu, Ryuji Miura, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　48　(4)　04C020　2009/04

DOI： 10.1143/JJAP.48.04C020 　

ISSN： 0021-4922
A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach Peer-reviewed

Akira Endou, Hiroaki Onuma, Hiromi Kikuchi, Itaru Yamashita, Kazumi Serizawa, Kenji Inaba, Ryo Sato, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　48　(4)　04C126　2009/04

DOI： 10.1143/JJAP.48.04C126 　

ISSN： 0021-4922
Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces Peer-reviewed

Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Masaki Kitagaki, Itaru Yamashita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　48　(4)　04C145　2009/04

DOI： 10.1143/JJAP.48.04C145 　

ISSN： 0021-4922
Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells Peer-reviewed

Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　48　(4)　04C166　2009/04

DOI： 10.1143/JJAP.48.04C166 　

ISSN： 0021-4922
Development of novel method based on quantum chemistry calculation for analysis of carrier transfer in light emitting layers

Itaru Yamashita, Kazumi Serizawa, Hiroaki Onuma, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Mark C. Williams, Akira Miyamoto

IDW '09 - Proceedings of the 16th International Display Workshops　1　439-442　2009
Development of calculation method for excited energy distribution in photo-excitation equilibrium state

Hiroaki Onuma, Itaru Yamashita, Kazumi Serizawa, Hiroaki Tanno, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

IDW '09 - Proceedings of the 16th International Display Workshops　2　975-978　2009
Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry

Akira Endou, Tasuku Onodera, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

World Tribology Congress 2009 - Proceedings　619　2009
Computational chemistry study on tribochemistry of additive-based solid lubrication

Tasuku Onodera, Takanori Kuriaki, Yusuke Morita, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Clotilde Minfray, Momoji Kubo, Jean-Michel Martin, Akira Miyamoto

World Tribology Congress 2009 - Proceedings　756　2009
Effect of misfit angle on superlubricity of molybdenum disulfide: A computational chemistry study

Yusuke Morita, Tasuku Onodera, Takanori Kuriaki, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto

World Tribology Congress 2009 - Proceedings　258　2009
大規模量子化学計算手法を用いたイオン液体におけるCO2吸収シミュレーション

鈴木信好, Ugur Mart, 鈴木愛, R. Sahnoun, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2009　426-426　2009
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2009.0.426.0 　
膜微細構造の理論解析を目的とした陽電子消滅法シミュレータの開発

高羽洋充, 鈴木愛, Riadh Sahnoun, 古山通久, 坪井秀行, 畠山望, 遠藤明, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2009　167-167　2009
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2009.0.167.0 　
Modeling the carbon dioxide absorption by alkanolamines using ultra-accelerated quantum chemical molecular dynamics technique

Ismael Mohamed, Riadh Sahnoun, Del Carpio Carlos

2009　539-539　2009
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2009.0.539.0 　
Quantum chemical studies for oxidation of morpholine by Cytochrome P450 Peer-reviewed

Abdul Rajjak Shaikh, Riadh Sahnoun, Ewa Broclawik, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JOURNAL OF INORGANIC BIOCHEMISTRY　103　(1)　20-27　2009/01

DOI： 10.1016/j.jinorgbio.2008.08.013 　

ISSN： 0162-0134
Applications of Multi Scale Simulation Based on Ultra Accelerated Quantum Chemical Molecular Dynamics and Sintering Dynamics of Catalysts Peer-reviewed

A. Suzuki, K. Nakamura, R. Sato, K. Okushi, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto

Topics Catal.　52　1852-1855　2009
Fundamental Study of Deposition Mechanism of Cold Sprayed Ni-Base Superalloy Particle by Means of Molecular Dynamics Method Peer-reviewed

S. Onchi, K. Ogawa, M. Kubo

J. Jpn. Thermal Spraying Soc.　46　(4)　116-120　2009
Publisher:
ISSN： 0916-6076
Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH(2)NH)-Ti-Cl(2) Peer-reviewed

Hema Malani, Shigekazu Hayashi, Huifeng Zhong, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

APPLIED SURFACE SCIENCE　254　(23)　7608-7611　2008/09

DOI： 10.1016/j.apsusc.2008.01.121 　

ISSN： 0169-4332
Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS(2) tribofilm Peer-reviewed

Yusuke Morita, Tasuku Onodera, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Takatoshi Shin-yoshi, Noriaki Nishino, Atsushi Suzuki, Akira Miyamoto

APPLIED SURFACE SCIENCE　254　(23)　7618-7621　2008/09

DOI： 10.1016/j.apsusc.2008.01.123 　

ISSN： 0169-4332
Development of porous structure simulator for multi-scale simulation of irregular porous catalysts Peer-reviewed

Michihisa Koyama, Ai Suzuki, Riadh Sahnoun, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

APPLIED SURFACE SCIENCE　254　(23)　7774-7776　2008/09

DOI： 10.1016/j.apsusc.2008.02.039 　

ISSN： 0169-4332
Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure Peer-reviewed

Tatsuya Hattori, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

APPLIED SURFACE SCIENCE　254　(23)　7929-7932　2008/09

DOI： 10.1016/j.apsusc.2008.03.165 　

ISSN： 0169-4332
Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction Peer-reviewed

Hiromitsu Takaba, Shigekazu Hayashi, Huifeng Zhong, Hema Malani, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carrpio, Akira Miyamoto

APPLIED SURFACE SCIENCE　254　(23)　7955-7958　2008/09

DOI： 10.1016/j.apsusc.2008.04.009 　

ISSN： 0169-4332
A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms Peer-reviewed

Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Clotilde Minfray, Jean-Michel Martin, Akira Miyamoto

APPLIED SURFACE SCIENCE　254　(23)　7976-7979　2008/09

DOI： 10.1016/j.apsusc.2008.04.057 　

ISSN： 0169-4332
Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces Peer-reviewed

Xiaojing Wang, Wei Wang, Peilin Han, Momoji Kubo, Akira Miyamoto

APPLIED SURFACE SCIENCE　254　(21)　6991-6999　2008/08

DOI： 10.1016/j.apsusc.2008.05.229 　

ISSN： 0169-4332
Theoretical study on electronic and electrical properties of nanostructural ZnO Peer-reviewed

Zhigang Zhu, Arunabhiram Chutia, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(4)　2999-3006　2008/04

DOI： 10.1143/JJAP.47.2999 　

ISSN： 0021-4922

eISSN： 1347-4065
Development of multiscale simulator for dye-sensitized TiO2 nanoporous electrode based on quantum chemical calculation Peer-reviewed

Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(4)　3010-3014　2008/04

DOI： 10.1143/JJAP.47.3010 　

ISSN： 0021-4922
Effect of surface termination on superlow friction of diamond film: A theoretical study Peer-reviewed

Yusuke Morita, Toshiaki Shibata, Tasuku Onodera, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(4)　3032-3035　2008/04

DOI： 10.1143/JJAP.47.3032 　

ISSN： 0021-4922
Development of a seebeck coefficient prediction simulator using tight-binding quantum chemical molecular dynamics Peer-reviewed

Hideyuki Tsuboi, Kei Ogiya, Arunabhirarn Chutia, Zhigang Zhu, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(4)　3134-3137　2008/04

DOI： 10.1143/JJAP.47.3134 　

ISSN： 0021-4922
Influence of organic functional groups on the electrical properties of carbon black: A theoretical study Peer-reviewed

Arunabhiram Chutia, Zhigang Zhu, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatekeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS　47　(4)　3147-3151　2008/04

DOI： 10.1143/JJAP.47.3147 　

ISSN： 0021-4922
Molecular dynamics of tribochemical reaction with ZDDP

Jean Martin, Tasuku Onodera, Hideyuki Tsuboi, Akira Endou, Michihisa Koyama, Mozomu Hatakeyama, Hiromitsu Takaba, Suzuki Ai, Clotilde Minfray, Momoji Kubo, Akira Miyamoto

Society of Tribologists and Lubrication Engineers - 2008 Annual Meeting and Exhibition, Extended Abstracts　2008
Molecular dynamics and quantum chemical molecular dynamics simulations for the design of MgO protecting layer in plasma display panel

Momoji Kubo, Kazumi Serizawa, Hiromi Kikuchi, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

Proceedings of International Meeting on Information Display　8　1049-1052　2008

ISSN： 1738-7558
Trans-disciplinary approach to molecular modeling and experiment in PDP materials

Hiromitsu Takaba, Kazumi Serizawa, Hiroaki Onuma, Hiromi Kikuchi, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Carlos A. Del Carpio, Momoji Kubo, Hiroshi Kajiyama, Akira Miyamoto

Proceedings of International Meeting on Information Display　8　1441-1444　2008

ISSN： 1738-7558
担持金属触媒表面上の化学反応ダイナミクス解明のための超高速化量子分子動力学法の開発

遠藤明, 鄭善鎬, 大沼宏彰, 鈴木愛, 古山通久, 坪井秀行, 畠山望, 高羽洋充, Del Carpio Carlos, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　735-735　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.735.0 　
超高速化量子分子動力学法を用いた酸化雰囲気におけるPt表面反応解析

鄭善鎬, 鈴木愛, Riadh Sahnoun, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　736-736　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.736.0 　
Theoretical Investigation on Formation of Enantiomerically Pure Compounds using Gold Catalyzed Asymmetric Synthesis

Hema Malani, Riadh Sahnoun, Del Carpio Carlos A

2008　782-782　2008
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2008f.0.782.0 　
Ultra Accelerated Quantum Chemical Molecular Dynamics Study of the Mechanism of Hydrogen Spillover at Pt/γ-Al2O3 Catalyst Surface.

Ahmed Farouq, 鈴木愛, Sahnoun Riadh, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　781-781　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.781.0 　
Study of Carbon Monoxide Oxidation over CeO2 using ultra accelerated quantum chemical molecular dynamics.

Alam Md. Khorshed, Sahnoun Riadh, Del Carpio Carlos A

2008　780-780　2008
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2008f.0.780.0 　
Electronic and Electrical Properties of Carbon Blacks: An Ultra Accelerated Quantum Chemical Molecular Dynamics Study

Chutia Arunabhiram, Ismael Mohamed, Sahnoun Riadh, Del Carpio Carlos A.

2008　529-529　2008
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2008f.0.529.0 　
マルチスケールエレクトロマイグレーションシミュレータの開発とCu配線への応用

坪井秀行, 鈴木愛, Riadh Sanoun, 古山通久, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　528-528　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.528.0 　
Tight-Binding Quantum Chemical Molecular Dynamics Study on the Effect of Dopant on Electrical Mechanism of P-type Transparency Conducting Oxide, SrCu2O2

Riadh Sahnoun, Del Carpio Carlos A

2008　527-527　2008
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2008f.0.527.0 　
量子化学計算を用いた固体潤滑システムの摩擦界面現象の解析

小野寺拓, 森田祐輔, 鈴木愛, Sahnoun Riadh, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　89-89　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.89.0 　
Using QMMD for the Analysis of Catalytic Function of Subtilisin-like Proteinases

Del Carpio Carlos A., Sahnoun Riahd

2008　969-969　2008
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2008f.0.969.0 　
プラズマディスプレイ用MgO保護膜の二次電子放出特性解析のための超高速化量子分子動力学計算

芹澤和実, 大沼宏彰, 菊地宏美, 北垣昌規, 鈴木愛, Riadh Sahnoun, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 梶山博司, 篠田傳, 宮本明

化学工学会研究発表講演要旨集　2008　91-91　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.91.0 　
In silico study on interaction of R249S mutant p53 with DNA by ultra accelerated quantum chemical molecular dynamics program

Shah Rauf, Sahnoun Riadh, Del Carpio Carlos A.

2008　967-967　2008
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2008f.0.967.0 　
結晶構造と発光特性との関連性解明を目的とした酸化物蛍光体の大規模電子状態計算

大沼宏彰, 鈴木愛, Sahnoun Riadh, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　90-90　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.90.0 　
ダイヤモンドライクカーボン膜の物性解析を目的としたマルチスケールシミュレーション

森田祐輔, 小野寺拓, 鈴木愛, Riadh Sahnoun, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　163-163　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.163.0 　
超高速化量子分子動力学法に基づく構造物性予測シミュレータの開発と応用

畠山望, 鈴木愛, Sahnoun Riadh, 古山通久, 坪井秀行, 遠藤明, 高羽洋充, Del Carpio Carlos, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　162-162　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.162.0 　
マルチプロセス化とクラスタリングによる並列分子動力学計算プログラムの開発

三浦隆治, 鈴木愛, Sahnoun R., 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio C. A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　642-642　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.642.0 　
計算化学手法を用いた固体高分子電解質膜内でのOHラジカルによる劣化特性の検討

金寶英, 鈴木愛, Riadh Sahnoun, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　239-239　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.239.0 　
多孔質電極設計支援基盤の開発と応用

古山通久, 金寶英, 扇谷恵, 服部達哉, 呂晨, 鈴木愛, Sahnoun Riadh, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos, 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　241-241　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.241.0 　
三次元多孔質構造を考慮した色素増感型太陽電池TiO2電極の電子拡散シミュレーションの開発と応用

扇谷恵, 呂晨, 鈴木愛, Riadh Sahnoun, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 久保百司, 宮本明

化学工学会研究発表講演要旨集　2008　245-245　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.245.0 　
マルチレベルシミュレーション技術の液相系膜分離への応用

高羽洋充, 鈴木愛, Sahnoun Riadh, 古山通久, 坪井秀行, 畠山望, 遠藤明, Del Carpio Carlos A., 久保百司, 川勝孝博, 宮本明

化学工学会研究発表講演要旨集　2008　844-844　2008
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2008f.0.844.0 　
Modeling the carbon dioxide absorption by alkanolamines using accelerated quantum chemical molecular dynamics method

Ismael Mohamed, Sahnoun Riadh, Del Carpio Carlos

2008　1031-1031　2008
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2008f.0.1031.0 　
A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase Peer-reviewed

T. Onodera, Y. Morita, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, T. Shin-yoshi, N. Nishino, A. Suzuki, A. Miyamoto

Tribology Online　3　(2)　80-85　2008
Publisher: Japanese Society of Tribologists
DOI： 10.2474/trol.3.80 　

ISSN： 1881-2198

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We investigated the decomposition reaction mechanism of a molybdenum dithiocarbamate (MoDTC) molecule using computational chemistry methods: density functional theory and hybrid quantum chemical/classical molecular dynamics methods. The density functional theory results showed that the linkage isomerization reaction of the MoDTC preferentially takes place than its direct decomposition reaction. During a hybrid quantum chemical/classical molecular dynamics simulation, the linkage isomer of MoDTC was observed and subsequently bond weakening of its Mo-O was also observed in the polyalphaolefine phase. From these results, we proposed a new decomposition reaction pathway of the MoDTC molecule: it first forms its linkage isomer as the intermediate in the engine oil phase then decomposes into molybdenum disulfide and monothiocarbamic acid molecules on the rubbing nascent surfaces.
Development of Three-Dimensional Porous Structure Simulator POCO² for Simulations of Irregular Porous Materials Peer-reviewed

M. Koyama, K. Ogiya, T. Hattori, H. Fukunaga, A. Suzuki, R. Sahnoun, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, A. Miyamoto

J. Comp. Chem., Jpn.　7　(2)　55-62　2008
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.H1923 　

ISSN： 1347-1767

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Irregular porous materials with pore sizes of several tens nm to μm are widely used in industrial applications such as automobile catalysts, gas separation filters, fuel cell electrodes, and lithium ion battery electrodes. Current research and development approaches for irregular porous materials can be classified into the three types shown in Figure 1. Compared to material and interface design approaches, the structure design approach is challenging because no effective method to model realistic porous structures is available presently. To counter this issue, the authors have developed a novel porous structure simulator POCO², the basic algorithm of which is shown in Figure 2. The POCO² program is based on an original overlap-allowed particle packing method, where overlaps of particles are allowed up to a certain overlap ratio (Figure 3), and can construct various irregular porous structures as shown in Figure 4. We have also developed tools to quantitatively evaluate microstructures of porous materials, such as cross-sectional area (Figure 5), surface area (Figure 6), pore volume (Figure 7), and triple phase boundary length (Figure 8). In order to investigate the influence of microstructures on the characteristics of irregular porous materials, we have developed a simulator of the overpotential of a solid oxide fuel cell (SOFC) anode (Figure 9). We constructed a model of a Ni-YSZ anode (Figure 10(a)) and confirmed that the overpotential calculated by our simulator agreed well with the experimentally reported value (Figure 10(b)). Finally, we have proposed a scheme for the rational optimization of the microstructure of irregular porous materials (Figure 11(a)) and showed the preliminary results obtained so far (Figure 11(b) and (c)). Based on our preliminary results, we confirmed the potential feasibility of the proposed scheme.
Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate-Iron Oxide Reaction Peer-reviewed

Clotilde Minfray, Thierry Le Mogne, Jean-Michel Martin, Tasuku Onodera, Sayaka Nara, Shuko Takahashi, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

TRIBOLOGY TRANSACTIONS　51　(5)　589-601　2008

DOI： 10.1080/10402000802011737 　

ISSN： 1040-2004
A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach Peer-reviewed

A. Endou, T. Onodera, S. Nara, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, H. Takaba, C. A. Del Carpio, M. Kubo, A. Miyamoto

Tribology Online　3　(5)　280-284　2008
Publisher: Japanese Society of Tribologists
DOI： 10.2474/trol.3.280 　

ISSN： 1881-2198

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We developed a novel ultra-accelerated quantum chemical molecular dynamics simulator and applied it to adsorption dynamics of a diphenyldisulphide molecule on Fe(001) surface. As a result, we observed formation of two Fe-S bonds among the diphenyldisulphide molecule and the Fe(001) surface. In the adsorption state of the molecule on the Fe surface, it was found that two phenyl groups of the molecule were faced parallel to the Fe surface. From the electronic structure analysis, it was clarified that the parallel configuration was induced by the interaction of the 3d atomic orbitals of Fe atoms with the 2p atomic orbitals of carbon atoms as well the formation of Fe-S bonds.
Influences of Both Si Wafer Surface Conditions and Molecular Collision Speeds for Adsorption Behavior by Molecular Simulation

TAKATSUKA Takeshi, MIYAMOTO Akira, KUBO Momoji, ENDOU Akira, KOYAMA Michihisa, GODO Masazumi

Transactions of the Society of Heating, Air-Conditioning and Sanitary Engineers of Japan　32　(129)　25-31　2007/12/05
Publisher: 公益社団法人空気調和・衛生工学会
DOI： 10.18948/shase.32.129_13 　

ISSN： 0385-275X

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We investigated the influences of both the Si(100) wafer surface conditions and the molecular collision speeds for the adsorption behavior by the molecular dynamics method. In this study, we chose four models of Si(100) wafer, such as the hydrogen-terminated surface, the hydroxy-terminated surface, the oxide surface and the hydrogen-terminated surface with the water molecules. Also, the adsorption of the chemical contaminants, such as Docosahexapentadecan (D5), dibutyl phthalate (DBP), dioctyl phthalate (DOP) and 2-propanol (IPA) which were detected in the environment to manufacture the semiconductor devices, were estimated and compared. We used the cvff as the force field of the molecular dynamics method. As the results, it was confirmed that IPA was more difficult to adsorb to Si surface than the other contaminants. That the chemical contaminants adsorbed onto silicon wafer surface showed a tendency to become easy, when the silicon wafer had water molecules on the surface in the room temperature.
Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling Peer-reviewed

Abdul Rajjak Shaikh, Ewa Broclawik, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JOURNAL OF MOLECULAR MODELING　13　(6-7)　851-860　2007/07

DOI： 10.1007/s00894-007-0196-5 　

ISSN： 1610-2940
Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials Peer-reviewed

Akira Miyamoto, Yasunori Kobayashi, Mohamed Elanany, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam

MICROPOROUS AND MESOPOROUS MATERIALS　101　(1-2)　324-333　2007/04

DOI： 10.1016/j.micromeso.2006.12.025 　

ISSN： 1387-1811

eISSN： 1873-3093
Theoretical investigation of the photophysical properties of black dye sensitizer [(H-3-tctpy)M(NCS)(3)](-) (M = Fe, Ru, Os) in dye sensitized solar cells Peer-reviewed

Agalya Govindasamy, Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Mornoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　2655-2660　2007/04

DOI： 10.1143/JJAP.46.2655 　

ISSN： 0021-4922
Development of constraint algorithm for the number of electrons in molecular orbitals consisting mainly 4f atomic orbitals of rare-earth elements and its introduction to tight-binding quantum chemical molecular dynamics method Peer-reviewed

Akira Endou, Hiroaki Onuma, Sun-ho Jung, Ryota Ishimoto, Hideyuki Tsuboi, Michihisa Koyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　2505-2509　2007/04

DOI： 10.1143/JJAP.46.2505 　

ISSN： 0021-4922
Large-scale electronic structure calculation on blue phosphor BaMgAl10O17 : Eu2+ using tight-binding quantum chemistry method implemented for rare-earth elements Peer-reviewed

Hiroaki Onuma, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　2534-2541　2007/04

DOI： 10.1143/JJAP.46.2534 　

ISSN： 0021-4922
Theoretical investigation on electrical and electronic properties of carbon materials Peer-reviewed

Arunabhiram Chutia, Zhigang Zhu, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Mornoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　2650-2654　2007/04

DOI： 10.1143/JJAP.46.2650 　

ISSN： 0021-4922
Theoretical simulation of dielectric breakdown by molecular dynamics and tight-binding quantum chemistry methods Peer-reviewed

Zhigang Zhu, Arunabhiram Chutia, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　1853-1858　2007/04

DOI： 10.1143/JJAP.46.1853 　

ISSN： 0021-4922
Theoretical study on the electronic and electrical properties of p-type transparent conducting metal oxides Peer-reviewed

Chen Lv, Agalya Govindasamy, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　2603-2608　2007/04

DOI： 10.1143/JJAP.46.2603 　

ISSN： 0021-4922
Development of a thermal conductivity prediction simulators based on the effects of electron conduction and lattice vibration Peer-reviewed

Hideyuki Tsuboi, Hiroshi Setogawa, Chutia Arunabhiram, Zhigang Zhu, Chen Lv, Ryuji Miura, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　46　(4B)　2609-2614　2007/04

DOI： 10.1143/JJAP.46.2609 　

ISSN： 0021-4922
Does metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide occur at the morpholine ring? Quantum mechanical and molecular dynamics studies Peer-reviewed

Abdul Rajak Shaikh, Carlos A. Del Carpio, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

MATERIALS TRANSACTIONS　48　(4)　740-744　2007/04

DOI： 10.2320/matertrans.48.740 　

ISSN： 1345-9678

eISSN： 1347-5320
Theoretical study on the ATP hydrolysis mechanism of HisP protein, the ATP-Binding subunit of ABC transporter Peer-reviewed

Qiang Pei, Carlos A. Del Carpio, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Ewa Broclawik, Kazumi Nishijima, Tetsuya Terasaki, Akira Miyamoto

MATERIALS TRANSACTIONS　48　(4)　735-739　2007/04

DOI： 10.2320/matertrans.48.735 　

ISSN： 1345-9678

eISSN： 1347-5320
A DFT study of the heme role in the N-demethylation of theophylline mediated by Compound I of cytochrome P450 Peer-reviewed

Mohamed Ismael, Carlos A. Del Carpio, Abdul Rajjak Shaikh, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

MATERIALS TRANSACTIONS　48　(4)　730-734　2007/04

DOI： 10.2320/matertrans.48.730 　

ISSN： 1345-9678

eISSN： 1347-5320
Investigation of the photo-dissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program "Colors-Excite" Peer-reviewed

Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, Akira Miyamoto

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY　187　(1)　119-126　2007/03

DOI： 10.1016/j.jphotochem.2006.10.004 　

ISSN： 1010-6030
Combinatorial computational chemistry approach for materials design: Applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery Peer-reviewed

Michihisa Koyama, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING　10　(2)　99-110　2007/02

DOI： 10.2174/138620707779940974 　

ISSN： 1386-2073
Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum. chemical molecular dynamics method Peer-reviewed

Xiaojing Wang, Yajun Wang, Chen Lv, Momoji Kubo, Akira Miyamoto

SURFACE SCIENCE　601　(3)　679-685　2007/02

DOI： 10.1016/j.susc.2006.10.043 　

ISSN： 0039-6028
Development of Monta program for material and process design in organic electroluminescence and plasma display panel

Hiromitsu Takaba, Hiroshi Setogawa, Hiromi Kikuchi, Yukie Hayashi, Kei Ogiya, Hiroaki Onuma, Chen Lv, Riadh Sahnoun, Michihisa Koyama, Hidyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

IDW '07: PROCEEDINGS OF THE 14TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　,1101-1104　1101-+　2007
Development of large-scale quantum chemical molecular dynamics simulator and its application to PDP materials

A. Endou, K. Serizawa, K. Ogiya, H. Onuma, T. Onodera, C. Lv, H. Kikuchi, A. Suzuki, H. Tsuboi, M. Koyama, N. Hatakeyama, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda, A. Miyamoto

IDW '07: PROCEEDINGS OF THE 14TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　,177-180　177-+　2007
Computational chemical investigation of CO2 absorption to alkanolamine solutions

Mart Ugur, Mohamed Isamel, Riadh Sahnoun, Del Carpio Carlos

2007　640-640　2007
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2007f.0.640.0 　
Theoretical modeling of the carbon dioxide absorption by alkanolamines

Ismael Mohamed, Mart Ugur, Sahnoun Riadh, Del Carpio Carlos A.

2007　641-641　2007
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/scej.2007f.0.641.0 　
Amount of Adsorbed Water onto Surface of Glass for High-Temperature Poly-Silicon TFT in Low Humidity Environment Peer-reviewed

Takeshi Takatsuka, Shigeo Nagasaka, Masazumi Gohdo, Kunio Miura, Michihisa Koyama, Akira Endou, Momoji Kubo, Akira Miyamoto

Soc. Heat. Air-Cond., Sanitary Eng. Jpn. Ronbunshu　121　25-31　2007
Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study Peer-reviewed

Akira Miyamoto, Hiromi Kikuchi, Hiroaki Onuma, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio

JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY　15　(5)　307-313　2007

DOI： 10.1889/1.2739800 　

ISSN： 1071-0922
Influence of Both Si Wafer Surface Conditions and Molecular Collision Speeds for Adsorption Behavior by Molecular Simulation Peer-reviewed

Takeshi Takatsuka, Akira Miyamoto, Momoji Kubo, Akira Endou, Michihisa Koyama, Masazumi Godo

Soc. Heat. Air-Cond., Sanitary Eng. Jpn. Ronbunshu　129　13-19　2007
Three-dimensional quantitative structure-activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors Peer-reviewed

Abdul Rajjak Shaikh, Mohamed Ismael, Carlos A. Del Carpio, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS　16　(22)　5917-5925　2006/11

DOI： 10.1016/j.bmcl.2006.06.039 　

ISSN： 0960-894X
Tribochemical reaction dynamics of phosphoric ester lubricant additive by using a hybrid tight-binding quantum chemical molecular dynamics method Peer-reviewed

Michihisa Koyama, Jun Hayakawa, Tasuku Onodera, Kosuke Ito, Hideyuki Tsuboi, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　110　(35)　17507-17511　2006/09

DOI： 10.1021/jp061210m 　

ISSN： 1520-6106
First-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membranes in low humidity conditions Peer-reviewed

Michihisa Koyama, Kazunori Bada, Kenji Sasaki, Hideyuki Tsuboi, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　110　(36)　17872-17877　2006/09

DOI： 10.1021/jp060281i 　

ISSN： 1520-6106
Molecular dynamics study on the ligand recognition by tandem SH3 domains of p47(phox), regulating NADPH oxidase activity Peer-reviewed

Yoko Watanabe, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, Eiichiro Ichiishi, Masahiro Kohno, Akira Miyamoto

COMPUTATIONAL BIOLOGY AND CHEMISTRY　30　(4)　303-312　2006/08

DOI： 10.1016/j.compbiolchem.2006.04.004 　

ISSN： 1476-9271

eISSN： 1476-928X
Model first principles molecular dynamics study on the fate of vibrationally excited states in liquid water Peer-reviewed

E Broclawik, AR Shaikh, Q Pei, K Chiba, Y Sasaki, H Tsuboi, M Koyama, M Kubo, K Akutsu, M Hirota, M Kitada, H Hirata, A Miyamoto

MOLECULAR PHYSICS　104　(13-14)　2093-2100　2006/07

DOI： 10.1080/00268970600653019 　

ISSN： 0026-8976
A theoretical study of the effect of Eu ion dopant on the electronic excitations of yttrium oxide and yttrium oxy-sulphide Peer-reviewed

Agalya Govindasamy, Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　45　(7)　5782-5785　2006/07

DOI： 10.1143/JJAP.45.5782 　

ISSN： 0021-4922
Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on gamma-Al2O3 supported Pt catalysts Peer-reviewed

Ryota Ishimoto, Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Mornoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

APPLIED CATALYSIS A-GENERAL　305　(1)　64-69　2006/05

DOI： 10.1016/j.apcata.2006.02.049 　

ISSN： 0926-860X

eISSN： 1873-3875
Interfacial properties of ZrO2 supported precious metal catalysts: A density functional study Peer-reviewed

Changho Jung, Ryota Ishimoto, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Mornoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

APPLIED CATALYSIS A-GENERAL　305　(1)　102-109　2006/05

DOI： 10.1016/j.apcata.2006.02.050 　

ISSN： 0926-860X

eISSN： 1873-3875
The acidic properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A periodic density functional study Peer-reviewed

M Elanany, DP Vercauteren, M Kubo, A Miyamoto

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL　248　(1-2)　181-184　2006/04

DOI： 10.1016/j.molcata.2005.12.026 　

ISSN： 1381-1169
Development of electrical conductivity estimation method based on tight-binding quantum chemical molecular dynamics simulation Peer-reviewed

Hideyuki Tsuboi, Hiroshi Setogawa, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Ewa Bloclawik, Akira Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　45　(4B)　3137-3143　2006/04

DOI： 10.1143/JJAP.45.3137 　

ISSN： 0021-4922
Development of hybrid tight-binding quantum chemical molecular dynamics method and its application to boron implantation into preamorphized silicon substrate Peer-reviewed

T Masuda, H Tsuboi, M Koyama, A Endou, M Kubo, E Broclawik, A Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　45　(4B)　2970-2974　2006/04

DOI： 10.1143/JJAP.45.2970 　

ISSN： 0021-4922
A density functional investigation of charge transfer and structural distortions of cuprous(I) bis-phenanthroline under photo-induced excitation Peer-reviewed

XJ Wang, W Wang, M Koyama, M Kubo, A Miyamoto

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY　179　(1-2)　149-155　2006/04

DOI： 10.1016/j.jphotochem.2005.08.006 　

ISSN： 1010-6030
Investigation of charge transfer and structural distortions during photo-inducted excitation of cuprous bis-2,9-dimethyl-1, 10-phenanthroline complex by density functional theory Peer-reviewed

XJ Wang, C Lv, M Koyama, M Kubo, A Miyamoto

JOURNAL OF ORGANOMETALLIC CHEMISTRY　691　(4)　551-556　2006/02

DOI： 10.1016/j.jorganchem.2005.09.035 　

ISSN： 0022-328X
Different support effect of M/ZrO2 and M/CeO2 (M=Pd and Pt) catalysts on CO adsorption: A periodic density functional study Peer-reviewed

C Jung, H Tsuboi, M Koyama, M Kubo, E Broclawik, A Miyamoto

CATALYSIS TODAY　111　(3-4)　322-327　2006/02

DOI： 10.1016/j.cattod.2005.10.057 　

ISSN： 0920-5861

eISSN： 1873-4308
Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide Peer-reviewed

AR Shaikh, E Broclawik, M Ismael, H Tsuboi, M Koyama, M Kubo, CA Del Carpio, A Miyamoto

CHEMICAL PHYSICS LETTERS　419　(4-6)　523-527　2006/02

DOI： 10.1016/j.cplett.2005.12.015 　

ISSN： 0009-2614
An evolving automaton for RNA secondary structure prediction

Carlos A. M. Del Carpio, Mohamed Ismael, Eichiro Ichiishi, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

IEEE International Conference on Neural Networks - Conference Proceedings　2226-2233　2006
Publisher: Institute of Electrical and Electronics Engineers Inc.
DOI： 10.1109/ijcnn.2006.247018 　

ISSN： 1098-7576
A flexibility index for analysis of bio-molecular complexes

Carlos A. Del Carpio M, Eichiro Ichiishi, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

IEEE International Conference on Neural Networks - Conference Proceedings　2337-2344　2006
Publisher: Institute of Electrical and Electronics Engineers Inc.
DOI： 10.1109/ijcnn.2006.247055 　

ISSN： 1098-7576
A study of polymerization processes as investigated by integrated computational chemistry method

Akira Endou, Shigekazu Hayashi, Huifeng Zhong, Taro Kawarasaki, Malani Hema, Hideyuki Tsuboi, Michihisa Koyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Polymer Preprints, Japan　55　(2)　2693-2694　2006
Theoretical study of ethylene&1-butene co-polymerization on metallocene catalyst system

Huifeng Zhong, Shigekazu Hayashi, Taro Kawarasaki, Hema Malani, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Polymer Preprints, Japan　55　(2)　2699-2700　2006
Co-polymerization reaction of ethylene/α-olefin under high temperature and pressure as investigated by a novel dynamics simulator with chemical reaction extension

Shigekazu Hayashi, Taro Kawarasaki, Hema Malani, Huifeng Zhong, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Polymer Preprints, Japan　55　(2)　2697-2698　2006
Destruction and recrystallization dynamics of MgO protecting layer in plasma display panel by molecular dynamics and quantum chemical molecular dynamics methods

Momoji Kubo, Hiromi Kikuchi, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

IDW '06: PROCEEDINGS OF THE 13TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　13th　(Vol.1)　337-+　2006

ISSN： 1883-2490
A molecular dynamics study on Eu doped BaMgAl10O17: Influence of defects, humidity, and surface on geometrical structure Peer-reviewed

Hiroaki Onuma, Hiroaki Tanno, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

IDW '06: PROCEEDINGS OF THE 13TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　1231-+　2006
Large-scale electronic structure calculation of Eu doped BaMgAl10O17: Effects of defects on its luminescence properties Peer-reviewed

Hiroaki Onuma, Hiroaki Tanno, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

IDW '06: PROCEEDINGS OF THE 13TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　373-+　2006
Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts Peer-reviewed

Y Ito, CH Jung, Y Luo, M Koyama, A Endou, M Kubo, A Imamura, A Miyamoto

APPLIED SURFACE SCIENCE　252　(7)　2598-2602　2006/01

DOI： 10.1016/j.apsusc.2005.05.089 　

ISSN： 0169-4332
Molecular Dynamics Study on the Activation Mechanism of p^47phox in the Auto-Inhibited Form Peer-reviewed

Y. Watanabe, H. Tsuboi, M. Koyama, M. Kubo, C. A. Del Carpio, E. Ichiishi, M. Kohno, A. Miyamoto

J. Comp. Chem. Jpn.　5　(2)　81-92　2006
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.5.81 　

ISSN： 1347-1767

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The phagocyte NADPH oxidase complex plays a crucial role in host defense against microbial infection through the production of reactive oxygen species. Key to the activation of NADPH oxidase is cytoplasmic subunit p47^phox, which includes tandem SH3 domains and the polybasic region (Figure 1). Recently, the crystal structures of the active and inactive states of p47^phox were determined, conformational change that mediates these two structures remains to be elucidated. Our simulations revealed that phosphorylations of Ser303, 304, and 328, which are important for activation of p47^phox, contribute to structural changes in the region that is isolated from these serine residues. Additionally, it is concluded that the ligand exchange of p47^phox in activation of NADPH oxidase is induced by interaction between the membrane subunit p22^phox and N-terminal SH3 domain of p47^phox that was exposed to solvent by phosphorylations.
H-MOR: Density functional investigation for the relative strength of Bronsted acid sites and dynamics simulation of NH3 protonation-deprotonation Peer-reviewed

M Elanany, DP Vercauteren, M Koyama, M Kubo, P Selvam, E Broclawik, A Miyamoto

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL　243　(1)　1-7　2006/01

DOI： 10.1016/j.molcata.2005.08.014 　

ISSN： 1381-1169
Tight-binding quantum chemical molecular dynamics study on first proton transfer process of ORR catalyzed by cobalt-porphyrin complex Peer-reviewed

Kota Kasahara, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

ELECTROCHEMICAL AND SOLID STATE LETTERS　9　(11)　A490-A493　2006

DOI： 10.1149/1.2336985 　

ISSN： 1099-0062
Computational chemistry for industrial innovation Peer-reviewed

Parasuraman Selvam, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

REVIEWS IN CHEMICAL ENGINEERING　22　(6)　377-470　2006

DOI： 10.1515/REVCE.2006.22.6.377 　

ISSN： 0167-8299
Pharmacokinetic simulator with three-dimensional graphical models: Sociotechnological interface of pharmacokinetics for medical personnel, patients, and medicinal chemists Peer-reviewed

Michihisa Koyama, Kotaro Okushi, Hideyuki Tsuboi, Momoji Kubo, Carlos A. Del Carpio, Ewa Broclawik, Kazumi Nishijima, Tetsuya Terasaki, Akira Miyamoto

International Congress Series　1284　296-301　2005/09

DOI： 10.1016/j.ics.2005.06.025 　

ISSN： 0531-5131
Periodic density functional investigation of Lewis acid sites in zeolites: relative strength order as revealed from NH3 adsorption Peer-reviewed

M Elanany, M Koyama, M Kubo, E Broclawik, A Miyamoto

APPLIED SURFACE SCIENCE　246　(1-3)　96-101　2005/06

DOI： 10.1016/j.apsusc.2004.10.052 　

ISSN： 0169-4332
Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon Peer-reviewed

T Masuda, K Sasata, M Elanany, M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　30-33　2005/05

DOI： 10.1016/j.apsusc.2004.10.062 　

ISSN： 0169-4332

eISSN： 1873-5584
Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO2 surface by CeO2 particle Peer-reviewed

A Rajendran, Y Takahashi, M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　34-38　2005/05

DOI： 10.1016/j.apsusc.2004.09.126 　

ISSN： 0169-4332
Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid Peer-reviewed

G Agalya, C Lv, XJ Wang, M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　195-198　2005/05

DOI： 10.1016/j.apsusc.2004.09.139 　

ISSN： 0169-4332
Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study Peer-reviewed

C Lv, XJ Wang, G Agalya, M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　541-545　2005/05

DOI： 10.1016/j.apsusc.2004.09.159 　

ISSN： 0169-4332
Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method Peer-reviewed

M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　598-602　2005/05

DOI： 10.1016/j.apsusc.2004.10.130 　

ISSN： 0169-4332
Density functional theory studies on decomposition of ethyl-palladium complexes: an important role of cationic species Peer-reviewed

R Raharintsalama, H Munakata, M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　631-635　2005/05

DOI： 10.1016/j.apsuse.2004.10.140 　

ISSN： 0169-4332
Development of new kinetic Monte Carlo simulator for hydrogen diffusion process in palladium-silver alloys Peer-reviewed

H Kurokawa, K Bada, M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　636-639　2005/05

DOI： 10.1016/j.apsusc.2004.09.168 　

ISSN： 0169-4332
Computational chemistry study of solid and aqueous solution interface Peer-reviewed

U Mart, CH Jung, M Koyama, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　640-643　2005/05

DOI： 10.1016/j.apsusc.2004.09.169 　

ISSN： 0169-4332
Periodic density functional and tight-binding quantum chemical molecular dynamics study of surface hydroxyl groups on ZrO2(111)-supported Pt catalyst Peer-reviewed

CH Jung, M Koyama, M Kubo, A Imamura, A Miyamoto

APPLIED SURFACE SCIENCE　244　(1-4)　644-647　2005/05

DOI： 10.1016/j.apsusc.2004.10.141 　

ISSN： 0169-4332
Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterization Peer-reviewed

AI Suzuki, P Selvam, T Kusagaya, S Takami, M Kubo, A Imamura, A Miyamoto

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　102　(3)　318-327　2005/04

DOI： 10.1002/qua.20396 　

ISSN： 0020-7608

eISSN： 1097-461X
Tight-binding quantum chemical molecular dynamics study on depth profile prediction in low energy boron implantation process Peer-reviewed

H Tsuboi, A Sagawa, H Iga, K Sasata, T Masuda, M Koyama, M Kubo, E Broclawik, H Yabuhara, A Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　44　(4B)　2288-2293　2005/04

DOI： 10.1143/JJAP.44.2288 　

ISSN： 0021-4922
Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts Invited Peer-reviewed

P Selvam, H Tsuboi, M Koyama, M Kubo, A Miyamoto

CATALYSIS TODAY　100　(1-2)　11-25　2005/02

DOI： 10.1016/j.cattod.2004.12.020 　

ISSN： 0920-5861

eISSN： 1873-4308
Integrated computational chemistry system for the material design of plasma display panel

Akira Miyamoto, Risa Endou, Hiromi Kikuchi, Hideyuki Tsuboi, Michi-hisa Koyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama

IDW/AD '05: PROCEEDINGS OF THE 12TH INTERNATIONAL DISPLAY WORKSHOPS IN CONJUNCTION WITH ASIA DISPLAY 2005, VOLS 1 AND 2　12th　(Vol.1)　423-426　2005

ISSN： 1883-2490
Kinetic Monte Carlo approach to design of MgO protecting layer in plasma display panel

Momoji Kubo, Hiromi Kikuchi, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Carlos A. Del Carpio, Hiroshi Kajiyama, Akira Miyamoto

IDW/AD '05: PROCEEDINGS OF THE 12TH INTERNATIONAL DISPLAY WORKSHOPS IN CONJUNCTION WITH ASIA DISPLAY 2005, VOLS 1 AND 2　12th　(Vol.1)　427-430　2005

ISSN： 1883-2490
A theoretical investigation of the photo-induced intramolecular charge transfer excitation of cuprous (I) bis-phenanthroline by density functional theory Peer-reviewed

XJ Wang, C Lv, M Koyama, M Kubo, A Miyamoto

JOURNAL OF ORGANOMETALLIC CHEMISTRY　690　(1)　187-192　2005/01

DOI： 10.1016/j.jorganchem.2004.09.013 　

ISSN： 0022-328X
Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide Peer-reviewed

Chen Lv, Xiaojing Wang, Agalya Govindasamy, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Hideki Ohkawa, Akira Miyamoto

Jpn. J. Appl. Phys.　44　2806-2809　2005

DOI： 10.1143/JJAP.44.2806 　
Metabolism of Arene Substrates on Iron Site in Cytochrome P450: Quantum Chemical DFT Modeling Peer-reviewed

Ewa Broclawik, Shaikh Abdul Rajjak, Mohamed Ismael, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Lecture Ser. Comp. Comp. Sci.　4　1367-1370　2005
A Graph Theoretical Approach for Analysis of Protein Flexibility Change at Protein Complex Formation Peer-reviewed

C. A. Del Carpio, A. R. Shaikh, E. Ichiishi, M. Koyama, M. Kubo, K. Nishijima, A. Miyamoto

Genome Inform.　16　(2)　148-160　2005
Publisher: Japanese Society for Bioinformatics
DOI： 10.11234/gi1990.16.2_148 　

ISSN： 0919-9454

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Hitherto analyses of protein complexes are frequently confined to the changes in the interface of the protein subunits undergoing interaction, while the holistic picture of the protein monomers' structure transformation, or the pervasive rigidity adopted by the newly formed complex are most often than not improperly evaluated in spite of the multiple and deep insights that they can yield about the interaction process itself at the molecular level, or at the higher level of genomic functional analyses for which relevant systems biological information can be obtained. To address this aspect of protein-protein interaction we propose in this work a newly developed algorithm that is based on graph theoretical instances and makes possible the evaluation of the changes in the flexibility of the interacting molecules and the rigidity adopted at complex formation. Since one can also figure out the opposite process, i.e. that in which the complex decomposes into its constituent subunits, each of which may accomplish another vital role in the organism, the methodology proposed here is also able to address such problem. The algorithm we propose performs a rigidity and/or flexibility evaluation of every node (atom) on the network constituted by the entire set of intra and intermolecular inter-atomic interactions. Comparison of flexible or rigid molecular regions or domains within the complex with those in the respective isolated monomers leads to quantification of the loss (or gain) in the number of degrees of freedom at complex formation and their effects on protein complex formation mechanisms. This index is also valuable in the identification of collective motions within the protein that may play a critical role in the process of complex formation, and the influences they may have in the behavior and function of the complex (as well as the subunits constituting it) within the organism. Furthermore, the methodology, embedded in protein docking algorithms allows the development of a framework for categorizing and ranking decoys output by broadly used grid scoring type algorithms, one of which is the system for protein-protein interaction system MIAX that has been under continuous development in recent years.
Electronic structure of the electrode/electrolyte interface: large-scale tight-binding quantum chemical simulation Peer-reviewed

Y Makino, T Kusagaya, K Suzuki, A Endou, M Kubo, P Selvam, H Ota, F Yonekawa, N Yamazaki, A Miyamoto

SOLID STATE IONICS　175　(1-4)　847-850　2004/11

DOI： 10.1016/j.ssi.2004.09.053 　

ISSN： 0167-2738
A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods Peer-reviewed

XJ Wang, P Selvam, C Lv, M Kubo, A Miyamoto

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL　220　(2)　189-198　2004/10

DOI： 10.1016/j.molcata.2004.04.044 　

ISSN： 1381-1169
Adsorption of water vapor on the AlPO4-based catalysts and reaction mechanism for CFCs decomposition Peer-reviewed

Y Takita, J Moriyama, Y Yoshinaga, H Nishiguchi, T Ishihara, S Yasuda, Y Ueda, M Kubo, A Miyamoto

APPLIED CATALYSIS A-GENERAL　271　(1-2)　55-60　2004/09

DOI： 10.1016/j.apcata.2004.02.046 　

ISSN： 0926-860X
Theoretical calculations on electronic structure and catalytic reaction of organo-f-element complexes Invited Peer-reviewed

Y Luo, P Selvam, M Koyama, M Kubo, A Miyamoto

CHEMISTRY LETTERS　33　(7)　780-785　2004/07

DOI： 10.1246/cl.2004.780 　

ISSN： 0366-7022

eISSN： 1348-0715
Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches Peer-reviewed

M Kubo, T Kubota, CH Jung, M Ando, S Sakahara, K Yajima, K Seki, R Belosludov, A Endou, S Takami, A Miyamoto

CATALYSIS TODAY　89　(4)　479-493　2004/06

DOI： 10.1016/j.cattod.2004.03.055 　

ISSN： 0920-5861

eISSN： 1873-4308
Periodic density functional investigation of Bronsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves Peer-reviewed

M Elanany, M Koyama, M Kubo, P Selvam, A Miyamoto

MICROPOROUS AND MESOPOROUS MATERIALS　71　(1-3)　51-56　2004/06

DOI： 10.1016/j.micromeso.2004.03.018 　

ISSN： 1387-1811
Ligand effect on the periodic properties of trivalent organolanthanide complexes: a density functional study Peer-reviewed

Y Luo, P Selvam, M Koyama, M Kubo, A Miyamoto

INORGANIC CHEMISTRY COMMUNICATIONS　7　(4)　566-568　2004/04

DOI： 10.1016/j.inoche.2004.02.020 　

ISSN： 1387-7003
Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry Invited Peer-reviewed

M Kubo, M Ando, S Sakahara, CH Jung, K Seki, T Kusagaya, A Endou, S Takami, A Imamura, A Miyamoto

APPLIED SURFACE SCIENCE　223　(1-3)　188-195　2004/02

DOI： 10.1016/S0169-4332(03)00912-7 　

ISSN： 0169-4332
Combinatorial computational chemistry approach to the design of metal catalysts for deNO(x) Peer-reviewed

A Endou, CH Jung, T Kusagaya, M Kubo, P Selvam, A Miyamoto

APPLIED SURFACE SCIENCE　223　(1-3)　159-167　2004/02

DOI： 10.1016/S0169-4332(03)00913-9 　

ISSN： 0169-4332
Development of New Molecular Simulation Software for Catalytic Reaction Engineering

Kubo Momoji, Ito Yuki, Jung Changho, Kurokawa Hitoshi, Koyama Michihisa, Miyamoto Akira

Asian Pacific Confederation of Chemical Engineering congress program and abstracts　2004　123-123　2004
Publisher: The Society of Chemical Engineers, Japan
DOI： 10.11491/apcche.2004.0.123.0 　

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Recently, computational chemistry made great impacts on the catalysts research and development. On the other hand, the construction of new research field "Catalysis Reaction Engineering" by the merge of "Catalysis Chemistry" and "Catalysis Engineering" is strongly demanded. Static first-principles calculation has been employed to clarify the catalytic reaction, while molecular dynamics method has been employed to elucidate transport phenomena. However, the above methods cannot simulate both the catalytic reaction and transport phenomena at the same time, since the first-principles calculation cannot deal with the transport phenomena and molecular dynamics method cannot deal with the catalytic reaction. However, in order to establish new research field "Catalytic Reaction Engineering", both the catalytic reaction and transport phenomena should be simulated at the same time. Hence, recently we have succeeded in the development of new simulation program, which realizes the simulations of both the catalytic reaction and transport phenomena for the first time. This new simulation program is based on our original tight-binding quantum chemical molecular dynamics method. This program enables us to establish new research field "Theoretical Catalytic Reaction Engineering". The objective of this review is the introduction of the concept of "Theoretical Catalytic Reaction Engineering" and the characteristics of our new simulation program. Moreover, various successful applications of our new simulation program to the wide range of catalyst systems are also summarized.
Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce1-xCuxO2-delta catalyst and the adsorptions of CH3OH and CH3O on Ce1-xCuxO2-delta Peer-reviewed

Y Luo, Y Ito, HF Zhong, A Endou, M Kubo, S Manogaran, A Imamura, A Miyamoto

CHEMICAL PHYSICS LETTERS　384　(1-3)　30-34　2004/01

DOI： 10.1016/j.cplett.2003.12.008 　

ISSN： 0009-2614
Computational Techniques for Studying the Structure/Acidity Relationship in Zeolites and Zeolite-Type Materials Peer-reviewed

Mohamed Elanany, Akira Endou, Momoji Kubo, Parasuraman Selvam, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　301-304　2004
Theoretical Investigation of the Photocatalysis Processes for Several Chlorinous Organic Compounds on the Anatase TiO₂ Surface Using an Accelerated Quantum Chemical Molecular Dynamics Method Peer-reviewed

Chen Lv, Xiaojing Wang, Tomonori Kusagaya, Akira Endou, Momoji Kubo, Akira Imamura, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　2705-2708　2004
Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Low Energy Boron Implantation Process into Silicon Surface Peer-reviewed

Katsumi Sasata, Naoyuki Isoda, Akira Endou, Momoji Kubo, Akira Imamura, Hidehiko Yabuhara, Masaaki Kanoh, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　691-694　2004
Effect of Metal Oxide Supports on Catalytic Performance of Supported Ultrafine Metal Catalysts: Density Functional and Tight-Binding Quantum Chemical Study Peer-reviewed

Haruhiko Shibayama, Changho Jung, Tomonori Kusagaya, Ryuji Miura, Akira Endou, Momoji Kubo, Akira Imamura, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　3731-3734　2004
Tight-Binding Quantum Chemical Molecular Dynamics Study of the Propylene Polymerization by Ziegler-Natta Catalyst Peer-reviewed

Huifeng Zhong, Xiaojing Wang, Masaki Fushimi, Akira Endou, Momoji Kubo, Parasuraman Selvam, Akira Imamura, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　3735-3738　2004
Chemical Reaction Dynamics of Dioxin Decomposition by Tight-Binding Quantum Chemical Molecular Dynamics Method Peer-reviewed

Ai Suzuki, Tomonori Kusagaya, Akira Endou, Seiichi Takami, Momoji Kubo, Manogaran Sadasivam, Akira Imamura, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　3739-3742　2004
Tight-Binding Quantum Chemical Study of Oxygen Adsorption and Dissociation on Strontium-Doped Lanthanum Manganites Peer-reviewed

Yuki Ito, Takashi Okazaki, Akira Endou, Momoji Kubo, Akira Imamura, Yoshihiko Yamamura, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　3743-3746　2004
Tight-Binding Quantum Chemical Molecular Dynamics Study of CO Adsorption on Pt(111) Surface Peer-reviewed

Changho Jung, Yuki Ito, Haruhiko Shibayama, Akira Endou, Momoji Kubo, Akira Imamura, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　3747-3750　2004
Computational Chemical Study on Palladium Hydrido-Complexes and on Their Roles in Reactions Catalyzed by Palladium Complexes Peer-reviewed

Rado Raharintsalama, Hiroaki Munakata, Akira Endou, Momoji Kubo, Akira Miyamoto

Trans. Mater. Res. Soc. Jpn.　29　3751-3754　2004
Development of Computational Chemistry Programs for Catalyst Design and Their Application to the Large-Scale Catalyst System Invited Peer-reviewed

Akira Miyamoto, Michihisa Koyama, Momoji Kubo

Trans. Mater. Res. Soc. Jpn.　29　23-28　2004
An Accelerated Quantum Molecular Dynamics Study of NH₃ Interaction with the Bronsted Acid in Periodic Zeolite Models Peer-reviewed

Mohamed Elanany, Parasuraman Selvam, Akira Endou, Momoji Kubo, Akira Miyamoto

Stud. Surf. Sci. Catal.　154　1763-1768　2004
Dynamics of Water and Methanol in H-Mordenite Peer-reviewed

Mohamed Elanany, Katsumi Sasata, Parasuraman Selvam, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Stud. Surf. Sci. Catal.　154　2143-2150　2004
Density functional study of the insertion and ring-opening mechanism of MCP over CP2LaH and CP2LuH catalysts Peer-reviewed

Y Luo, P Selvam, A Endou, M Kubo, A Miyamoto

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　125　(52)　16210-16212　2003/12

DOI： 10.1021/ja036636i 　

ISSN： 0002-7863
Quantum-chemical study on the supported precious metal catalyst Peer-reviewed

CH Jung, Y Ito, A Endou, M Kubo, A Imamura, P Selvam, A Miyamoto

CATALYSIS TODAY　87　(1-4)　43-50　2003/11

DOI： 10.1016/j.cattod.2003.09.013 　

ISSN： 0920-5861

eISSN： 1873-4308
Large-Scale Quantum Chemical Calculation on MoS2 Catalyst and the Effects of Supports

Koutaro Seki, Sugako Kaneda, Ryuji Miura, Akira Endou, Momoji Kubo, Tadao Shibuya, Kazuhiro Inamura, Akira Imamura, Akira Miyamoto

ACS Division of Petroleum Chemistry, Inc. Preprints　48　(3)　161-163　2003/09

ISSN： 0569-3799
Theoretical investigation of mixed-ligand lanthanocene complexes, (eta(5)-C5H5)(2)LnX center dot OC4H8 (Ln = La, Gd, Lu; X = F, Cl, Br, I) Peer-reviewed

Y Luo, P Selvam, Y Ito, M Kubo, A Miyamoto

INORGANIC CHEMISTRY COMMUNICATIONS　6　(9)　1243-1245　2003/09

DOI： 10.1016/S1387-7003(03)00244-2 　

ISSN： 1387-7003
Ab initio calculation of F atom desorption in tungsten chemical vapor deposition process using WF6 and H-2 Peer-reviewed

K Nishitani, S Takagi, M Kanoh, T Yokosuka, K Sasata, T Kusagaya, S Takami, M Kubo, A Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　42　(9A)　5751-5752　2003/09

DOI： 10.1143/JJAP.42.5751 　

ISSN： 0021-4922
Development and application of a novel quantum-chemical molecular-dynamics method for degradation dynamics of organic lubricants under high temperatures and pressures Peer-reviewed

H Zhou, P Selvam, K Hirao, A Suzuki, D Kamei, S Takami, M Kubo, A Imamura, A Miyamoto

TRIBOLOGY LETTERS　15　(2)　155-162　2003/08

DOI： 10.1023/A:1024461300715 　

ISSN： 1023-8883
Density functional study of lanthanide complexes (eta(5)-C5H5)(2)LnX center dot OC4H8 (Ln = La-Lu; X F, Cl, Br and I) Peer-reviewed

Y Luo, P Selvam, Y Ito, A Endou, M Kubo, A Miyamoto

JOURNAL OF ORGANOMETALLIC CHEMISTRY　679　(1)　84-92　2003/08

DOI： 10.1016/S0022-328X(03)00517-5 　

ISSN： 0022-328X

eISSN： 1872-8561
Monte Carlo simulation of hydrogen absorption in palladium and palladium-silver alloys Peer-reviewed

KA Hitoshi, T Nakayama, Y Kobayashi, K Suzuki, M Takahashi, S Takami, M Kubo, N Itoh, P Selvam, A Miyamoto

CATALYSIS TODAY　82　(1-4)　233-240　2003/07

DOI： 10.1016/S0920-5861(03)00237-2 　

ISSN： 0920-5861
Combinatorial computational chemistry approach to the high-throughput screening of metal sulfide catalysts for CO hydrogenation process Invited Peer-reviewed

M Kubo, T Kubota, C Jung, K Seki, S Takami, N Koizumi, K Omata, M Yamada, A Miyamoto

ENERGY & FUELS　17　(4)　857-861　2003/07

DOI： 10.1021/ef020245s 　

ISSN： 0887-0624

eISSN： 1520-5029
A study on the excitations of ligand-to-metal charge transfer in complexes Cp2MCl2 (Cp = pi-C5H5, M = Ti, Zr, Hf) by density functional theory Peer-reviewed

XJ Wang, L Chen, A Endou, M Kubo, A Miyamoto

JOURNAL OF ORGANOMETALLIC CHEMISTRY　678　(1-2)　156-165　2003/07

DOI： 10.1016/S0022-328X(03)00475-3 　

ISSN： 0022-328X

eISSN： 1872-8561
Adsorption of NH3, NO2 and NO on copper-aluminate catalyst: an ab initio density functional study Peer-reviewed

XL Yin, HM Han, M Kubo, A Miyamoto

THEORETICAL CHEMISTRY ACCOUNTS　109　(4)　190-194　2003/05

DOI： 10.1007/s00214-002-0404-4 　

ISSN： 1432-881X
Ring opening of methylenecyclopropane over lanthanocene catalyst: A quantum-chemical molecular dynamics simulation study Peer-reviewed

Y Luo, P Selvam, Y Ito, S Takami, M Kubo, A Imamura, A Miyamoto

ORGANOMETALLICS　22　(11)　2181-2183　2003/05

DOI： 10.1021/om030222g 　

ISSN： 0276-7333
Materials design of perovskite-based oxygen ion conductor by molecular dynamics method Peer-reviewed

Y Yamamura, C Ihara, S Kawasaki, H Sakai, K Suzuki, S Takami, M Kubo, A Miyamoto

SOLID STATE IONICS　160　(1-2)　93-101　2003/05

DOI： 10.1016/S0167-2738(03)00154-1 　

ISSN： 0167-2738

eISSN： 1872-7689
Computational chemistry study on the dynamics of lubricant molecules under shear conditions Peer-reviewed

D Kamei, H Zhou, K Suzuki, K Konno, S Takami, M Kubo, A Miyamoto

TRIBOLOGY INTERNATIONAL　36　(4-6)　297-303　2003/04

DOI： 10.1016/S0301-679X(02)00201-3 　

ISSN： 0301-679X
The development of computational chemistry approach to predict the viscosity of lubricants Peer-reviewed

K Konno, D Kamei, T Yokosuka, S Takami, M Kubo, A Miyamoto

TRIBOLOGY INTERNATIONAL　36　(4-6)　455-458　2003/04

DOI： 10.1016/S0301-679X(02)00234-7 　

ISSN： 0301-679X
A theoretical study on the realistic low concentration doping in silicon semiconductors by accelerated quantum chemical molecular dynamics method Peer-reviewed

T Yokosuka, K Sasata, H Kurokawa, S Takami, M Kubo, A Imamura, Y Kitahara, M Kanoh, A Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS　42　(4B)　1877-1881　2003/04

DOI： 10.1143/JJAP.42.1877 　

ISSN： 0021-4922
Quantum chemical molecular dynamics studies on the chemical mechanical polishing process of Cu surface Peer-reviewed

T Yokosuka, K Sasata, H Kurokawa, S Takami, M Kubo, A Imamura, A Miyamoto

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS　42　(4B)　1897-1902　2003/04

DOI： 10.1143/JJAP.42.1897 　

ISSN： 0021-4922
Quantum chemical molecular dynamics simulation on catalytic reaction dynamics of methanol synthesis process

Momoji Kubo, Minako Ando, Satoshi Sakahara, Changho Jung, Kotaro Seki, Tomonori Kusagaya, Akira Endou, Seiichi Takami, Akira Imamura, Akira Miyamoto

ACS Division of Fuel Chemistry, Preprints　48　(1)　82-83　2003/03

ISSN： 0569-3772
A quantum molecular dynamics simulation study of the initial hydrolysis step in sol-gel process Peer-reviewed

Mohamed Elanany, Parasuraman Selvam, Toshiyuki Yokosuka, Seiichi Takami, Momoji Kubo, Akira Imamura, Akira Miyamoto

Journal of Physical Chemistry B　107　(7)　1518-1524　2003/02/20

DOI： 10.1021/jp026816z 　

ISSN： 1089-5647
Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes Peer-reviewed

Katsumi Sasata, Toshiyuki Yokosuka, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Imamura, Tadashi Shinmura, Masaaki Kanoh, Parasuraman Selvam, Akira Miyamoto

Jpn. J. Appl. Phys.　42　1859-1864　2003

DOI： 10.1143/jjap.42.1859 　
Possible Ferroelectricity in SnTiO₃ by First-Principles Calculations Peer-reviewed

Yoshinori Konishi, Michio Ohsawa, Yoshiyuki Yonezawa, Yoshiya Tanimura, Toyohiro Chikyow, Toshiyuki Wakisaka, Hideomi Koinuma, Akira Miyamoto, Momoji Kubo, Katsumi Sasata

MRS Symp. Proc.　748　211-216　2003
The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: a density functional study Peer-reviewed

Y Luo, XH Wan, Y Ito, S Takami, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　202　(3-4)　283-288　2002/12

DOI： 10.1016/S0169-4332(02)00997-2 　

ISSN： 0169-4332
Tight-binding quantum chemical molecular dynamics study of cathode materials for lithium secondary battery Peer-reviewed

K Suzuki, Y Kuroiwa, S Takami, M Kubo, A Miyamoto, A Imamura

SOLID STATE IONICS　152　273-277　2002/12

DOI： 10.1016/S0167-2738(02)00310-7 　

ISSN： 0167-2738
Development and application of nonequilibrium simulation program for ion diffusion in battery Peer-reviewed

CH Jung, H Morito, Y Kobayashi, K Suzuki, S Takami, M Kubo, A Miyamoto

SOLID STATE IONICS　152　279-284　2002/12

DOI： 10.1016/S0167-2738(02)00312-0 　

ISSN： 0167-2738
Computational chemical study on separation of benzene and cyclohexane by a NaY zeolite membrane Peer-reviewed

Y Kobayashi, S Takami, M Kubo, A Miyamoto

DESALINATION　147　(1-3)　339-344　2002/09

DOI： 10.1016/S0011-9164(02)00606-9 　

ISSN： 0011-9164
Theoretical investigation on functionalization of alkanes by a rhodium complex catalyst Peer-reviewed

XH Wan, XJ Wang, Y Luo, S Takami, M Kubo, A Miyamoto

ORGANOMETALLICS　21　(18)　3703-3708　2002/09

DOI： 10.1021/om020112u 　

ISSN： 0276-7333

eISSN： 1520-6041
A density functional theory calculation on lanthanide monosulfides Peer-reviewed

Y Luo, XH Wan, Y Ito, S Takami, M Kubo, A Miyamoto

CHEMICAL PHYSICS　282　(2)　197-206　2002/09

DOI： 10.1016/S0301-0104(02)00716-4 　

ISSN： 0301-0104
Combinatorial computational chemistry approach to the design of metal sulfide catalysts for CO hydrogenation process

Momoji Kubo, Changho Jung, Tsuguo Kubota, Kotaro Seki, Seiichi Takami, Naoto Koizumi, Kohji Omata, Muneyoshi Yamada, Akira Miyamoto

ACS Division of Fuel Chemistry, Preprints　47　(2)　510-511　2002/08

ISSN： 0569-3772
A theoretical study on electronic structures and spectroscopic properties of cyclopropane in ground and excited states Peer-reviewed

XJ Wang, S Takami, M Kubo, A Miyamoto

CHEMICAL PHYSICS　279　(1)　7-14　2002/05

DOI： 10.1016/S0301-0104(02)00386-5 　

ISSN： 0301-0104
Development of new tight-binding molecular dynamics program to simulate chemical-mechanical polishing processes Peer-reviewed

T Yokosuka, H Kurokawa, S Takami, M Kubo, A Miyamoto, A Imamura

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS　41　(4B)　2410-2413　2002/04

DOI： 10.1143/JJAP.41.2410 　

ISSN： 0021-4922
Combinatorial computational chemistry approach as a promising method for design of Fischer-Tropsch catalysts based on Fe and Co

RV Belosludov, S Sakahara, K Yajima, S Takami, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　189　(3-4)　245-252　2002/04

DOI： 10.1016/S0169-4332(01)01018-2 　

ISSN： 0169-4332
Combinatorial computational chemistry approach to the design of methanol synthesis catalyst Peer-reviewed

S Sakahara, K Yajima, R Belosludov, S Takami, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　189　(3-4)　253-259　2002/04

DOI： 10.1016/S0169-4332(01)01019-4 　

ISSN： 0169-4332
Combinatorial computational chemistry approach to the design of cathode materials for a lithium secondary battery Peer-reviewed

K Suzuki, Y Kuroiwa, S Takami, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　189　(3-4)　313-318　2002/04

DOI： 10.1016/S0169-4332(01)01009-1 　

ISSN： 0169-4332
Electronic structures and spectroscopic properties of dimers Cu-2, Ag-2, and Au-2 calculated by density functional theory Peer-reviewed

XJ Wang, XH Wan, H Zhou, S Takami, M Kubo, A Miyamoto

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM　579　221-227　2002/03

DOI： 10.1016/S0166-1280(01)00729-1 　

ISSN： 0166-1280
Non-equilibrium molecular simulation studies on gas separation by microporous membranes using dual ensemble molecular simulation techniques Peer-reviewed

Y Kobayashi, S Takami, M Kubo, A Miyamoto

FLUID PHASE EQUILIBRIA　194　319-326　2002/03

DOI： 10.1016/S0378-3812(01)00690-2 　

ISSN： 0378-3812
Monte Carlo simulation of pyridine base adsorption on heulandite (010) Peer-reviewed

Y Yokoi, G Yelken, Y Oumi, Y Kobayashi, M Kubo, A Miyamoto, M Komiyama

APPLIED SURFACE SCIENCE　188　(3-4)　377-380　2002/03

DOI： 10.1016/S0169-4332(01)00961-8 　

ISSN： 0169-4332
Molecular Dynamics Study of Propylene Polymerization on Ziegler-Natta Catalyst Peer-reviewed

Masashi Fushimi, Minako Ando, Hitoshi Kurokawa, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Imamura, Akira Miyamoto

Jpn. J. Polymer Sci. Technol.　59　224-229　2002

DOI： 10.1295/koron.59.224 　
Computational Methods for the Design of Zeolitic Materials Peer-reviewed

Mohamed Elanany, Katsumi Sasata, Toshiyuki Yokosuka, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Stud. Surf. Sci. Catal.　142　1867-1876　2002
Molecular Dynamics Study on Propylene Polymerization over Ziegler-Natta Catalysts Peer-reviewed

Masashi Fushimi, Minako Ando, Hitoshi Kurokawa, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Akira Imamura

Future Technology for Polyolefin and Olefin Polymerization Catalysis　384-389　2002
Molecular dynamics calculations of CO2/N-2 mixture through the NaY type zeolite membrane Peer-reviewed

K Mizukami, H Takaba, Y Kobayashi, Y Oumi, RV Belosludov, S Takami, M Kubo, A Miyamoto

JOURNAL OF MEMBRANE SCIENCE　188　(1)　21-28　2001/06

DOI： 10.1016/S0376-7388(00)00693-1 　

ISSN： 0376-7388
Adsorption properties of SO2 on ultrafine precious metal particles studied using density functional calculation Peer-reviewed

N Ohashi, K Yoshizawa, A Endou, S Takami, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　177　(3)　180-188　2001/06

DOI： 10.1016/S0169-4332(01)00198-2 　

ISSN： 0169-4332
A theoretical study of interaction of oxygen with noble metal clusters Peer-reviewed

Wan, X, K Yoshizawa, N Ohashi, A Endou, S Takami, M Kubo, A Miyamoto, A Imamura

SCRIPTA MATERIALIA　44　(8-9)　1919-1923　2001/05

DOI： 10.1016/S1359-6462(01)00809-0 　

ISSN： 1359-6462
Theoretical Design of Heterogeneous Catalysts by Combinatorial Computational Chemistry Approach: Application to Fischer-Tropsch Synthesis Peer-reviewed

Rodion Belosludov, Tsuguo Kubota, Satoshi Sakahara, Kenji Yajima, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Proc. SPIE　4281　87-96　2001

DOI： 10.1117/12.424750 　
Design of Most Active Catalysts for Methanol Synthesis: Combinatorial Computational Chemistry Approach Peer-reviewed

Satoshi Sakahara, Kenji Yajima, Rodion Belosludov, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Proc. SPIE　4281　97-102　2001

DOI： 10.1117/12.424751 　
Computational Chemistry Study on Crystal Growth Process of InGaN/GaN Peer-reviewed

Yusaku Inaba, Takayuki Onozu, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Akira Imamura

Jpn. J. Appl. Phys.　40　2991-2995　2001

DOI： 10.1143/JJAP.40.2991 　
Quantum Chemical Calculations of Sulfur Doping Reactions in Diamond CVD Peer-reviewed

Hui Zhou, Yasuto Yokoi, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Mikka N.-Gamo, Toshihiro Ando

Jpn. J. Appl. Phys.　40　2830-2832　2001

DOI： 10.1143/JJAP.40.2830 　
Atomistic Crystal Growth Simulation of Metal Oxide Materials Peer-reviewed

Momoji Kubo, Hitoshi Kurokawa, Yusaku Inaba, Ken Suzuki, Seiichi Takami, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, Hideomi Koinuma

Trans. Mater. Res. Soc. Jpn.　26　989-992　2001
Periodic Density Functional Study on Adsorption Properties of Lubricant Molecules on Clean Metal Surface Peer-reviewed

Hui Zhou, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Akira Imamura

Proc. Intern. Tribo. Conf. Nagasaki 2000　487-491　2001
Effect of S and O on the Growth of CVD Diamond(100) Surfaces Peer-reviewed

Hiroyuki Tamura, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Mikka N.-Gamo, Toshihide Ando

J. Chem. Phys.　115　5284-5291　2001

DOI： 10.1063/1.1396816 　
Theoretical Study on Fe-Based Metal Clusters: Application in Heterogeneous Catalysis Peer-reviewed

Rodion V. Belosludov, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Yoshiyuki Kawazoe

Mater. Trans.　40　2180-2183　2001

DOI： 10.2320/matertrans.42.2180 　
The fate of a cluster colliding onto a substrate: Dissipation of translational kinetic energy Peer-reviewed

Seiichi Takami, Ken Suzuki, Momoji Kubo, Akira Miyamoto

Journal of Nanoparticle Research　3　(2-3)　213-218　2001

DOI： 10.1023/A:1017998707125 　

ISSN： 1388-0764
First-principle study on reactions of diamond (100) surfaces with hydrogen and methyl radicals Peer-reviewed

H Tamura, H Zhou, Y Hirano, S Takami, M Kubo, RV Belosludov, A Miyamoto, A Imamura, MN Gamo, T Ando

PHYSICAL REVIEW B　62　(24)　16995-17003　2000/12

DOI： 10.1103/PhysRevB.62.16995 　

ISSN： 1098-0121

eISSN： 1550-235X
Interaction between SiO2 surface and Au clusters studied by computational chemistry Peer-reviewed

S Takami, K Yajima, K Suzuki, A Endou, M Kubo, A Miyamoto

KAGAKU KOGAKU RONBUNSHU　26　(6)　770-775　2000/11

ISSN： 0386-216X
Density-functional theory of potassium atoms in zeolite International-journal International-coauthorship Peer-reviewed

Keshav N. Shrivastava, Rodion Belosludov, Nurbosyn Zhanpeisov, S. Takami, M. Kubo, Akira Miyamoto

Chemical Physics Letters　325　(1-3)　1-6　2000/07/21
Publisher: Elsevier BV
DOI： 10.1016/s0009-2614(00)00616-3 　

ISSN： 0009-2614

More details Close

We have constructed a model of a zeolite which we have optimized using density-functional theory (DFT) in local-density approximation. We have calculated the energy of the zeolite model with and without one potassium atom. From these calculations the adsorption energy of the K atom is found to be −1.057 eV. We find that the bonds in the zeolite ring show an expansion upon addition of a K atom. We have also calculated the spin-dependent bond energy for two K atoms in a zeolite, from which we predict that ferromagnetic order occurs.
Comparative investigation on the adsorption properties of precious metal clusters toward NO: A density functional study Peer-reviewed

A Endou, N Ohashi, K Yoshizawa, S Takami, M Kubo, A Miyamoto, E Broclawik

JOURNAL OF PHYSICAL CHEMISTRY B　104　(21)　5110-5117　2000/06

DOI： 10.1021/jp000035l 　

ISSN： 1520-6106
Homoepitaxial growth mechanism of ZnO(0001): Molecular-dynamics simulations Peer-reviewed

M Kubo, Y Oumi, H Takaba, A Chatterjee, A Miyamoto, M Kawasaki, M Yoshimoto, H Koinuma

PHYSICAL REVIEW B　61　(23)　16187-16192　2000/06

DOI： 10.1103/PhysRevB.61.16187 　

ISSN： 1098-0121

eISSN： 1550-235X
Periodic density functional study on adsorption properties of organic molecules on clean Al (111) surface Peer-reviewed

H Zhou, H Tamura, S Takami, M Kubo, R Belosloudov, N Zhanpeisov, A Miyamoto

APPLIED SURFACE SCIENCE　158　(1-2)　38-42　2000/05

DOI： 10.1016/S0169-4332(99)00584-X 　

ISSN： 0169-4332
Periodic density-functional study on oxidation of diamond (100) surfaces Peer-reviewed

H Tamura, H Zhou, K Sugisako, Y Yokoi, S Takami, M Kubo, K Teraishi, A Miyamoto, A Imamura, MN Gamo, T Ando

PHYSICAL REVIEW B　61　(16)　11025-11033　2000/04

DOI： 10.1103/PhysRevB.61.11025 　

ISSN： 1098-0121

eISSN： 1550-235X
Combinatorial computational chemistry approach to the design of deNO(x) catalysts Peer-reviewed

K Yajima, Y Ueda, H Tsuruya, T Kanougi, Y Oumi, SSC Ammal, S Takami, M Kubo, A Miyamoto

APPLIED CATALYSIS A-GENERAL　194　183-191　2000/03

DOI： 10.1016/S0926-860X(99)00366-X 　

ISSN： 0926-860X
Tight-Binding Molecular Dynamics Simulation on Silicon Plasma Oxidation Peer-reviewed

Aruba Yamada, Kiyoshi Sugisako, Akira Endou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Masahiro Kitajima

J. Surf. Sci. Soc. Jpn.　21　(4)　188-192　2000
Publisher: Surface Science Society Japan
DOI： 10.1380/jsssj.21.188 　

ISSN： 0388-5321

eISSN： 1881-4743
Nonlinear Susceptibility of Second Harmonic Generation Corresponded to the Diamond(100) Surface Structures Peer-reviewed

Changyong Xiao, Mikka Nishitani-Gamo, Yafei Zhang, Hiroyuki Tamura, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Toshihiro Ando

Jpn. J. Appl. Phys.　39　1845-1848　2000

DOI： 10.1143/JJAP.39.1845 　
Investigation of Initial Growth Process of GaN Film on Sapphire Using Computational Chemistry Peer-reviewed

Takayuki Onozu, Yusaku Inaba, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Yasushi Iyechika, Takayoshi Maeda

Jpn. J. Appl. Phys.　39　2380-2384　2000

DOI： 10.1143/JJAP.39.2380 　
Tight-Binding Molecular Dynamics Study of Hydrogen Molecule inside Silicon Crystal Peer-reviewed

Hiromitsu Takaba, Akira Endou, Aruba Yamada, Momoji Kubo, Kazuo Teraishi, Kazutaka G. Nakamura, Kunie Ishioka, Masahiro Kitajima, Akira Miyamoto

Jpn. J. Appl. Phys.　39　2744-2747　2000

DOI： 10.1143/JJAP.39.2744 　
The adsorption and activation properties of precious metal clusters toward NO: a density functional study Peer-reviewed

A Endou, N Ohashi, S Takami, M Kubo, A Miyamoto, E Broclawik

TOPICS IN CATALYSIS　11　(1-4)　271-278　2000

ISSN： 1022-5528
Investigation of Thermal Annealing Process of GaN Layer on Sapphire by Molecular Dynamics Peer-reviewed

Takayuki Onozu, Ryuji Miura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Yasushi Iyechika, Takayoshi Maeda

Jpn. J. Appl. Phys.　39　4400-4403　2000

DOI： 10.1143/JJAP.39.4400 　
Molecular Dynamics Studies of Surface Difference Effect on Gas Separation by Zeolite Membranes Peer-reviewed

Koichi Mizukami, Yasunori Kobayashi, Hideaki Morito, Seiichi Takami, Momoji Kubo, Rodion V. Belosludov, Akira Miyamoto

Jpn. J. Appl. Phys.　39　4385-4388　2000

DOI： 10.1143/JJAP.39.4385 　
Structural Properties in Li_xMn₂O₄ as Investigated by Molecular Dynamics and Density Functional Theory Peer-reviewed

Ken Suzuki, Yasunori Oumi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Masahiro Kikuchi, Nobuyuki Yamazaki, Muneo Mita

Jpn. J. Appl. Phys.　39　4318-4322　2000

DOI： 10.1143/JJAP.39.4318 　
Molecular Dynamics Simulations of Adhesional Forces via Hydrocarbon Films Peer-reviewed

Hiroyuki Tamura, Hui Zhou, Yusaku Inaba, Ken Suzuki, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys.　39　4425-4426　2000

DOI： 10.1143/JJAP.39.4425 　
Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces Peer-reviewed

Seiichi Takami, Hui Zhou, Hiroyuki Tamura, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys　39　4443-4446　2000

DOI： 10.1143/JJAP.39.4443 　
Potential Energy Surface and Dynamics of Pd/MgO(001) System as Investigated by Periodic Density Functional Calculations and Classical Molecular Dynamics Simulations Peer-reviewed

Akira Endou, Kazuo Teraishi, Kenji Yajima, Kentaro Yoshizawa, Nobumoto Ohashi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Ewa Broclawik

Jpn. J. Appl. Phys.　39　4255-4260　2000

DOI： 10.1143/JJAP.39.4255 　
Molecular Adsorption on Ultrafine Precious Metal Particles Studied by Density Functional Calculation Peer-reviewed

Nobumoto Ohashi, Akira Endou, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys.　39　4261-4265　2000

DOI： 10.1143/JJAP.39.4261 　
Adsorption Properties of CH₃OH on Al(111) and Fe(100) Surfaces: A Periodic First-Principles Investigation Peer-reviewed

Hui Zhou, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Nourbosyn Zhanpeisov, Akira Miyamoto

Jpn. J. Appl. Phys.　39　4275-4278　2000

DOI： 10.1143/JJAP.39.4275 　
Computer-Aided Design of Novel Heterogeneous Catalysts - A Combinatorial Computational Chemistry Approach Peer-reviewed

Kenji Yajima, Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, S. Salai, Cheettu Ammal, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Stud. Surf. Sci. Catal.　130　401-406　2000
Development of dual ensemble Monte Carlo program and its application to the CO2/N-2 separation Peer-reviewed

Y Kobayashi, K Mizukami, Y Oumi, H Takaba, M Kubo, K Teraishi, A Miyamoto

MOLECULAR SIMULATION　25　(3-4)　187-196　2000

ISSN： 0892-7022
Combinatorial Computational Chemistry Approach to the Design of Catalysts Peer-reviewed

Kenji Yajima, Satoshi Sakahara, Yusuke Ueda, Rodion Belosludov, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Proc. SPIE　3941　62-69　2000
Combinatorial Computational Chemistry Approach to the Design of Metal Oxide Electronics Materials Peer-reviewed

Rodion Belosludov, S. Salai, Cheettu Ammal, Yusaku Inaba, Yasunori Oumi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, Hideomi Koinuma

Proc. SPIE　3941　2-10　2000
Investigation of Hydrogen Chemisorption on GaAs(111)A Ga Surface by In Situ Monitoring and Ab Initio Calculation Peer-reviewed

Yuriko Matsuo, Mikihiko Nimura, Akinori Koukitu, Yoshinao Kumagai, Hisashi Seki, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys.　39　6174-6179　2000

DOI： 10.1143/JJAP.39.6174 　
Ab Initio Study for Si-H Bond Vibration on the Surface of Silicon Vacancy Peer-reviewed

Mikihiko Nimura, Aruba Yamada, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys.　39　4292-4294　2000

DOI： 10.1143/JJAP.39.4292 　
Chemical interaction of NF3 with Si (Part II): Density functional calculation studies Peer-reviewed

A Endou, TW Little, A Yamada, K Teraishi, M Kubo, SSC Ammal, A Miyamoto, M Kitajima, FS Ohuchi

SURFACE SCIENCE　445　(2-3)　243-248　2000/01

DOI： 10.1016/S0039-6028(99)01062-6 　

ISSN： 0039-6028
Density functional theory calculations of molecular nitrogen on a ruthenium cluster Peer-reviewed

KN Shrivastava, SSC Ammal, H Tsuruya, S Takami, A Endou, M Kubo, K Teraishi, A Miyamoto, A Ozaki

CHEMICAL PHYSICS LETTERS　313　(1-2)　279-282　1999/11

ISSN： 0009-2614
Integrated computational chemistry system for catalysts design Invited Peer-reviewed

SSC Ammal, S Takami, M Kubo, A Miyamoto

BULLETIN OF MATERIALS SCIENCE　22　(5)　851-861　1999/08

ISSN： 0250-4707
NH3 adsorption on the Bronsted and Lewis acid sites of V2O5(010): A periodic density functional study Peer-reviewed

XL Yin, HM Han, Gunji, I, A Endou, SSC Ammal, M Kubo, A Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　103　(22)　4701-4706　1999/06

DOI： 10.1021/jp990363p 　

ISSN： 1520-6106
Application of integrated computational chemistry system to the design of inorganic membranes Peer-reviewed

H Takaba, K Mizukami, Y Oumi, M Kubo, A Chatterjee, A Fahmi, A Miyamoto

CATALYSIS TODAY　50　(3-4)　651-660　1999/05

DOI： 10.1016/S0920-5861(98)00499-4 　

ISSN： 0920-5861
Use of umbrella sampling in the calculation of the potential of the mean force for silicon surface oxidation Peer-reviewed

K Teraishi, A Endou, Gunji, I, M Kubo, A Miyamoto, M Kitajima

SURFACE SCIENCE　426　(3)　290-297　1999/05

DOI： 10.1016/S0039-6028(99)00214-9 　

ISSN： 0039-6028
Adsorption of H2O on the V2O5(010) surface studied by periodic density functional calculations Peer-reviewed

XL Yin, A Fahmi, HM Han, A Endou, SSC Ammal, M Kubo, K Teraishi, A Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　103　(16)　3218-3224　1999/04

DOI： 10.1021/jp9833395 　

ISSN： 1089-5647
Chemical vapor deposition process on the ZSM-5(010) surface as investigated by molecular dynamics Peer-reviewed

M Kubo, Y Oumi, H Takaba, A Chatterjee, A Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　103　(11)　1876-1880　1999/03

DOI： 10.1021/jp983937j 　

ISSN： 1089-5647
Reactivity of lattice oxygens present in V2O5(010): A periodic first-principles investigation Peer-reviewed

XL Yin, HM Han, A Endou, M Kubo, K Teraishi, A Chatterjee, A Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　103　(8)　1263-1269　1999/02

DOI： 10.1021/jp982641a 　

ISSN： 1089-5647
Molecular dynamics study on vanadium pentoxide Peer-reviewed

XL Yin, A Endou, R Miura, A Fahmi, Gunji, I, R Yamauchi, M Kubo, K Teraishi, A Miyamoto

COMPUTATIONAL MATERIALS SCIENCE　14　(1-4)　114-118　1999/02

DOI： 10.1016/S0927-0256(98)00082-2 　

ISSN： 0927-0256

eISSN： 1879-0801
Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials Peer-reviewed

Yasunori Oumi, Hiromitsu Takaba, S. Salai, Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, Hideomi Koinuma

Jpn. J. Appl. Phys.　38　2603-2605　1999

DOI： 10.1143/JJAP.38.2603 　
Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface Peer-reviewed

Aruba Yamada, Akira Endou, Hiromitsu Takaba, Kazuo Teraishi, S. Salai, Cheettu Ammal, Momoji Kubo, Kazutaka G. Nakamura, Masahiro Kitajima, Akira Miyamoto

Jpn. J. Appl. Phys.　38　2434-2437　1999

DOI： 10.1143/JJAP.38.2434 　
Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Molecular Dynamics Peer-reviewed

Takayuki Onozu, Isao Gunji, Ryuji Miura, S. Salai, Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Yasushi Iyechika, Takayoshi Maeda

Jpn. J. Appl. Phys.　38　2544-2548　1999

DOI： 10.1143/JJAP.38.2544 　
Application of Periodic Density Functional Method to Catalyst Design Peer-reviewed

Akira Endou, Xilin Yin, Yasunori Oumi, Momoji Kubo, Kazuo Teraishi, S. Salai, Cheettu Ammal, Akira Miyamoto

Adv. Sci. Technol.　18　271-278　1999
Molecular Dynamics Simulation of Friction for Hydrocarbon Thin Films Peer-reviewed

Hiroyuki Tamura, Muneo Yoshida, Kenichi Kusakabe, Chung Young-Mo, Ryuji Miura, Momoji Kubo, Kazuo Teraishi, Abhijit Chatterjee, Akira Miyamoto

Langmuir　15　7816-7821　1999

DOI： 10.1021/la9805084 　
Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5 Peer-reviewed

Yusuke Ueda, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, Abhijit Chatterjee, Kazuo Teraishi, Ewa Broclawik, Akira Miyamoto

ACS Symp. Series　721　321-332　1999
Activation of C-H and C-C Bond in the Cracking Reaction over Isomorphously Substituted ZSM-5 - A Density Functional Study Peer-reviewed

Abhijit Chatterjee, Takashi Iwasaki, Takeo Ebina, Hirotaka Tsuruya, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, Akira Miyamoto

Proc. 12th Intern. Zeolite Conf.　489-496　1999
Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO3(001) as investigated by molecular dynamics Peer-reviewed

M Kubo, Y Oumi, R Miura, A Stirling, A Miyamoto, M Kawasaki, M Yoshimoto, H Koinuma

JOURNAL OF CHEMICAL PHYSICS　109　(20)　9148-9154　1998/11

DOI： 10.1063/1.477467 　

ISSN： 0021-9606
Oxidation and stabilization of unreconstructed hydrogen- and fluorine-terminated Si(100) surface: A periodic density functional study Peer-reviewed

A Chatterjee, T Iwasaki, T Ebina, M Kubo, A Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　102　(46)　9215-9223　1998/11

DOI： 10.1021/jp982758z 　

ISSN： 1089-5647
Molecular dynamics simulation on a layer-by-layer homoepitaxial growth process of SrTiO3(001) Peer-reviewed

M Kubo, Y Oumi, R Miura, A Stirling, A Miyamoto, M Kawasaki, M Yoshimoto, H Koinuma

JOURNAL OF CHEMICAL PHYSICS　109　(19)　8601-8606　1998/11

DOI： 10.1063/1.477525 　

ISSN： 0021-9606
Molecular dynamics simulation of enhanced oxygen ion diffusion in strained yttria-stabilized zirconia Peer-reviewed

K Suzuki, M Kubo, Y Oumi, R Miura, H Takaba, A Fahmi, A Chatterjee, K Teraishi, A Miyamoto

APPLIED PHYSICS LETTERS　73　(11)　1502-1504　1998/09

DOI： 10.1063/1.122186 　

ISSN： 0003-6951
Molecular dynamics study of MoS2 catalyst deposited on γ-Al2O3

Ryuji Miura, Isao Gunji, Tomonori Kanougi, Akira Endou, Momoji Kubo, Abhijit Chartterjee, Kazuo Teraishi, Akira Miyamoto, Yasunori Yokomichi, Yutaka Nakazono, Toshikazu Yoneda

ACS Division of Petroleum Chemistry, Inc. Preprints　43　(4)　567-569　1998/08

ISSN： 0569-3799
Quantum chemical study on the oxidation process of a hydrogen terminated Si surface Peer-reviewed

K Teraishi, H Takaba, A Yamada, A Endou, Gunji, I, A Chatterjee, M Kubo, A Miyamoto, K Nakamura, M Kitajima

JOURNAL OF CHEMICAL PHYSICS　109　(4)　1495-1504　1998/07

DOI： 10.1063/1.476700 　

ISSN： 0021-9606
Permeation dynamics of small molecules through silica membranes: Molecular dynamics study Peer-reviewed

H Takaba, K Mizukami, M Kubo, A Fahmi, A Miyamoto

AICHE JOURNAL　44　(6)　1335-1343　1998/06

DOI： 10.1002/aic.690440611 　

ISSN： 0001-1541
Effects of structural characteristics of zeolites on the properties of their bridging and terminal hydroxyl groups Peer-reviewed

A Chatterjee, T Iwasaki, T Ebina, H Tsuruya, T Kanougi, Y Oumi, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　130　555-560　1998/06

DOI： 10.1016/S0169-4332(98)00114-7 　

ISSN： 0169-4332
Periodic density functional study on V2O5 bulk and (001) surface Peer-reviewed

XL Yin, A Fahmi, A Endou, R Miura, Gunji, I, R Yamauchi, M Kubo, A Chatterjee, A Miyamoto

APPLIED SURFACE SCIENCE　130　539-544　1998/06

DOI： 10.1016/S0169-4332(98)00111-1 　

ISSN： 0169-4332

eISSN： 1873-5584
Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5 Peer-reviewed

T Kanougi, H Tsuruya, Y Oumi, A Chatterjee, A Fahmi, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　130　561-565　1998/06

DOI： 10.1016/S0169-4332(98)00115-9 　

ISSN： 0169-4332
Electronic and structural features of Pd-3 cluster on MgO(100) surface cluster Peer-reviewed

R Yamauchi, Gunji, I, A Endou, XL Yin, M Kubo, A Chatterjee, A Miyamoto

APPLIED SURFACE SCIENCE　130　572-575　1998/06

DOI： 10.1016/S0169-4332(98)00117-2 　

ISSN： 0169-4332

eISSN： 1873-5584
Molecular dynamics simulations on oxygen ion diffusion in strained YSZ/CeO(2) superlattice Peer-reviewed

K Suzuki, A Endou, R Miura, Y Oumi, H Takaba, M Kubo, A Chatterjee, A Fahmi, A Miyamoto

APPLIED SURFACE SCIENCE　130　545-548　1998/06

DOI： 10.1016/S0169-4332(98)00112-3 　

ISSN： 0169-4332
Molecular dynamics study on the stability of gamma-Al(2)O(3) surfaces Peer-reviewed

Gunji, I, K Teraishi, A Endou, R Miura, XL Yin, R Yamauchi, M Kubo, A Chatterjee, A Miyamoto

APPLIED SURFACE SCIENCE　130　549-554　1998/06

DOI： 10.1016/S0169-4332(98)00113-5 　

ISSN： 0169-4332
The dynamics study of metallocene catalyst using molecular dynamics Peer-reviewed

T Sato, Y Oumi, H Takaba, M Kubo, A Chatterjee, K Teraishi, A Miyamoto

APPLIED SURFACE SCIENCE　130　501-505　1998/06

DOI： 10.1016/S0169-4332(98)00062-2 　

ISSN： 0169-4332
Hydrogen molecule trapped in silicon crystal Peer-reviewed

KG Nakamura, K Ishioka, M Kitajima, N Fukata, K Murakami, A Endou, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　130　243-247　1998/06

DOI： 10.1016/S0169-4332(98)00058-0 　

ISSN： 0169-4332
Theoretical calculation of hydrogen molecule in silicon Peer-reviewed

KG Nakamura, K Ishioka, M Kitajima, A Endou, M Kubo, A Miyamoto

JOURNAL OF CHEMICAL PHYSICS　108　(8)　3222-3225　1998/02

DOI： 10.1063/1.475718 　

ISSN： 0021-9606
Independent and interdependent atomistic structural features of Pd clusters supported on the MgO(001) surface Peer-reviewed

R Yamauchi, M Kubo, A Miyamoto, R Vetrivel, E Broclawik

JOURNAL OF PHYSICAL CHEMISTRY B　102　(5)　795-803　1998/01

DOI： 10.1021/jp9720350 　

ISSN： 1520-6106
Integrated computational chemistry study for zeolite microporous materials Invited Peer-reviewed

A Miyamoto, A Chatterjee, M Kubo, H Takaba, Y Oumi

RESEARCH ON CHEMICAL INTERMEDIATES　24　(2)　169-181　1998

ISSN： 0922-6168
Application of Integrated Computer Simulation Approach to Solid Surfaces and Interfaces Invited Peer-reviewed

Abhijit Chatterjee, Momoji Kubo, Kazuo Teraishi, Hiromitsu Takaba, Yasunori Oumi, Akira Miyamoto

Catal. Surveys from Jpn.　2　133-154　1998
Ambient atomic force microscopy images of stilbite and their interpretation by molecular simulations Peer-reviewed

M Komiyama, K Tsujimichi, Y Oumi, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　121　543-547　1997/11

DOI： 10.1016/S0169-4332(97)00363-2 　

ISSN： 0169-4332
Atomic control of layer-by-layer epitaxial growth on SrTiO3(001): Molecular-dynamics simulations Peer-reviewed

M Kubo, Y Oumi, R Miura, A Stirling, A Miyamoto, M Kawasaki, M Yoshimoto, H Koinuma

PHYSICAL REVIEW B　56　(20)　13535-13542　1997/11

DOI： 10.1103/PhysRevB.56.13535 　

ISSN： 1098-0121
Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5 Peer-reviewed

A Hirotani, K Mizukami, R Miura, H Takaba, T Miya, A Fahmi, A Stirling, M Kubo, A Miyamoto

APPLIED SURFACE SCIENCE　120　(1-2)　81-84　1997/11

DOI： 10.1016/S0169-4332(97)00222-5 　

ISSN： 0169-4332
Quantum chemical study on SiO desorption from a Si(111) surface Peer-reviewed

A Endou, A Stirling, R Yamauchi, E Broclawik, M Kubo, A Miyamoto, KG Nakamura, M Kitajima

SURFACE SCIENCE　387　(1-3)　59-68　1997/10

DOI： 10.1016/S0039-6028(97)00267-7 　

ISSN： 0039-6028

eISSN： 1879-2758
Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite Peer-reviewed

T Sato, K Sugao, Y Oumi, R Vetrivel, M Chatterjee, A Chatterjee, M Kubo, A Stirling, A Fahmi, A Miyamoto

APPLIED SURFACE SCIENCE　119　(3-4)　346-350　1997/10

DOI： 10.1016/S0169-4332(97)00210-9 　

ISSN： 0169-4332
Adsorption of NO on rhodium and palladium clusters: a density functional study Peer-reviewed

A Endou, R Yamauchi, M Kubo, A Stirling, A Miyamoto

APPLIED SURFACE SCIENCE　119　(3-4)　318-320　1997/10

DOI： 10.1016/S0169-4332(97)00202-X 　

ISSN： 0169-4332
Permeability of Ar and He through an inorganic membrane: a molecular dynamics study Peer-reviewed

K Mizukami, H Takaba, N Ito, M Kubo, A Fahmi, A Miyamoto

APPLIED SURFACE SCIENCE　119　(3-4)　330-334　1997/10

DOI： 10.1016/S0169-4332(97)00203-1 　

ISSN： 0169-4332
Structure of TiO2 surfaces: a molecular dynamics study Peer-reviewed

XL Yin, R Miura, A Endou, Gunji, I, R Yamauchi, M Kubo, A Stirling, A Fahmi, A Miyamoto

APPLIED SURFACE SCIENCE　119　(3-4)　199-202　1997/10

DOI： 10.1016/S0169-4332(97)00207-9 　

ISSN： 0169-4332
Molecular dynamics simulation of the friction between talc (001) surfaces Peer-reviewed

H Tamura, K Tsujimichi, H Yamano, K Shiota, M Kubo, A Fahmi, A Miyamoto

APPLIED SURFACE SCIENCE　119　(3-4)　335-340　1997/10

DOI： 10.1016/S0169-4332(97)00205-5 　

ISSN： 0169-4332
Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane Peer-reviewed

H Takaba, R Koshita, K Mizukami, Y Oumi, N Ito, M Kubo, A Fahmi, A Miyamoto

JOURNAL OF MEMBRANE SCIENCE　134　(1)　127-139　1997/10

DOI： 10.1016/S0376-7388(97)00099-9 　

ISSN： 0376-7388
Periodic density functional studies on Mg(H)(x)-doped GaN semiconductor Peer-reviewed

A Stirling, K Tsujimichi, T Kanougi, A Endou, R Miura, M Kubo, A Miyamoto, Y Iyechika, T Maeda

APPLIED SURFACE SCIENCE　119　(1-2)　107-110　1997/09

DOI： 10.1016/S0169-4332(97)00176-1 　

ISSN： 0169-4332

eISSN： 1873-5584
NO2 adsorption on ion exchanged ZSM-5: a density functional study Peer-reviewed

T Kanougi, K Furukawa, M Yamadaya, Y Oumi, M Kubo, A Stirling, A Fahmi, A Miyamoto

APPLIED SURFACE SCIENCE　119　(1-2)　103-106　1997/09

DOI： 10.1016/S0169-4332(97)00164-5 　

ISSN： 0169-4332
Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics Peer-reviewed

M Kubo, Y Oumi, R Miura, A Fahmi, A Stirling, A Miyamoto, M Kawasaki, M Yoshimoto, H Koinuma

JOURNAL OF CHEMICAL PHYSICS　107　(11)　4416-4422　1997/09

DOI： 10.1063/1.474783 　

ISSN： 0021-9606
Simulation of atomic force microscopy images of cleaved mica surfaces Peer-reviewed

K Tsujimichi, H Tamura, A Hirotani, M Kubo, M Komiyama, A Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY B　101　(21)　4260-4264　1997/05

DOI： 10.1021/jp9637800 　

ISSN： 1089-5647
Electronic structure and adsorption properties of precious metals and their oxides: Density functional calculations Peer-reviewed

E Broclawik, J Haber, A Endou, A Stirling, R Yamauchi, M Kubo, A Miyamoto

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL　119　(1-3)　35-44　1997/05

DOI： 10.1016/S1381-1169(97)80042-8 　

ISSN： 1381-1169
Molecular dynamics simulation for ultrafine gold particles deposited on metal oxides Peer-reviewed

M Kubo, A Stirling, R Miura, R Yamauchi, A Miyamoto

CATALYSIS TODAY　36　(1)　143-151　1997/04

DOI： 10.1016/S0920-5861(96)00207-6 　

ISSN： 0920-5861
The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method Peer-reviewed

M Yamadaya, A Stirling, H Himei, M Kubo, R Vetrivel, E Broclawik, A Miyamoto

CATALYSIS TODAY　35　(1-2)　189-196　1997/03

DOI： 10.1016/S0920-5861(96)00127-7 　

ISSN： 0920-5861

eISSN： 1873-4308
Gamma-point density functional calculations on the adsorption of rhodium and palladium particles on MgO(001) surface and their reactivity Peer-reviewed

A Stirling, Gunji, I, A Endou, Y Oumi, M Kubo, A Miyamoto

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS　93　(6)　1175-1178　1997/03

DOI： 10.1039/a604388g 　

ISSN： 0956-5000
Application of integrated computational chemistry system to the design of inorganic membranes

Hiromitsu Takaba, Koichi Mizukami, Momoji Kubo, Adil Fahmi, Akira Miyamoto

ACS Division of Petroleum Chemistry, Inc. Preprints　42　(1)　82-83　1997/02

ISSN： 0569-3799
Density functional study on the activation of methane over Pd-2, PdO, and Pd2O clusters Peer-reviewed

E Broclawik, R Yamauchi, A Endou, M Kubo, A Miyamoto

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY　61　(4)　673-682　1997/02

DOI： 10.1002/(SICI)1097-461X(1997)61:4<673::AID-QUA9>3.0.CO;2-T 　

ISSN： 0020-7608
Recent developments in surface chemistry

Hiroyuki Tamura, Ryuji Miura, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Japanese Journal of Tribology　42　(9)　1046-1048　1997

ISSN： 1045-7828
Atomic Control of Layer-by-layerEpitaxial Growth on SrTiO₃(001) : Molecular Dynamics Simulations Peer-reviewed

Phys.Rev.B　56　(20)　13535-13542　1997

DOI： 10.1103/PhysRevB.56.13535 　

ISSN： 0163-1829
Atomistic Mechanism of the Adsorption of CFCs in Zeolites as Investigated by Monte Carlo Simulation Peer-reviewed

Koichi Mizukami, Hiromitsu Takaba, Yasunori Oumi, Masahiko Katagiri, Momoji Kubo, Andras Stirling, Akira Miyamoto

Stud. Surf. Sci. Catal.　105　1811-1817　1997
Location and Orientation of Pyrrole and Acetaldehyde Molecules inside Siliceous Faujasite as Predicted by Electronic Structure Calculations Peer-reviewed

Abhijit Chatterjee, Rajappan Vetrivel, Momoji Kubo, Akira Miyamoto

Stud. Surf. Sci. Catal.　105　2339-2346　1997
The structure and electronic characteristics of metallosilicates with ZSM-5 structure Peer-reviewed

Y Oumi, M Yamadaya, T Kanougi, M Kubo, A Stirling, R Vetrivel, E Broclawik, A Miyamoto

CATALYSIS LETTERS　45　(1-2)　21-26　1997

DOI： 10.1023/A:1019047008150 　

ISSN： 1011-372X

eISSN： 1572-879X
Molecular dynamics study of epitaxial growth and cluster formation on MgO(001) Peer-reviewed

M Kubo, Y Oumi, R Miura, A Stirling, A Miyamoto

AICHE JOURNAL　43　(11)　2765-2772　1997

DOI： 10.1002/aic.690431323 　

ISSN： 0001-1541
Quantum Chemical Investigation of Reactants in Selective Reduction of NOx on Ion Exchanged ZSM-5 Peer-reviewed

Michiyuki Yamadaya, Hiroaki Himei, Tomonori Kanougi, Yasunori Oumi, Momoji Kubo, Andras Stirling, Rajappan Vetrivel, Ewa Broclawik, Akira Miyamoto

Stud. Surf. Sci. Catal.　105　1485-1492　1997
The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics Peer-reviewed

H Himei, M Yamadaya, Y Oumi, M Kubo, A Stirling, R Vetrivel, E Broclawik, A Miyamoto

MICROPOROUS MATERIALS　7　(5)　235-242　1996/11

DOI： 10.1016/S0927-6513(96)00051-X 　

ISSN： 0927-6513
The dynamics of surfaces of metallic and monolayer systems: Embedded-atom molecular dynamics study Peer-reviewed

M Katagiri, Y Nozue, O Terasaki, M Kubo, A Miyamoto, B Vessal, TR Coley, YS Li, JM Newsam

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING　217　112-115　1996/10

DOI： 10.1016/S0921-5093(96)10298-7 　

ISSN： 0921-5093
Simulation of atomic force microscopy image variations due to tip apex size: Appearance of half spots Peer-reviewed

M Komiyama, K Tazawa, K Tsujimichi, A Hirotani, M Kubo, A Miyamoto

THIN SOLID FILMS　281　580-583　1996/08

DOI： 10.1016/0040-6090(96)08714-7 　

ISSN： 0040-6090
Molecular dynamics simulation of traction fluid molecules under EHL condition Peer-reviewed

H Yamano, K Shiota, R Miura, M Katagiri, M Kubo, A Stirling, E Broclawik, A Miyamoto, T Tsubouchi

THIN SOLID FILMS　281　598-601　1996/08

DOI： 10.1016/0040-6090(96)08697-X 　

ISSN： 0040-6090
Simulation of AFM/LFM by molecular dynamics: Role of lateral force in contact-mode AFM imaging Peer-reviewed

M Komiyama, K Tsujimichi, K Tazawa, A Hirotani, H Yamano, M Kubo, E Broclawik, A Miyamoto

SURFACE SCIENCE　357　(1-3)　222-227　1996/06

DOI： 10.1016/0039-6028(96)00097-0 　

ISSN： 0039-6028
Molecular simulation of the desorption process on solid surfaces under vacuum and supercritical conditions Peer-reviewed

H Takaba, M Katagiri, M Kubo, R Vetrivel, E Broclawik, A Miyamoto

SURFACE SCIENCE　357　(1-3)　703-707　1996/06

DOI： 10.1016/0039-6028(96)00249-X 　

ISSN： 0039-6028
Forces of a Pt adatom on a Pt(100) surface by the embedded-atom method Peer-reviewed

M Katagiri, M Kubo, K Tsujimichi, A Miyamoto, M Komiyama, Y Nozue, O Terasaki, YS Li, B Vessal

SURFACE SCIENCE　357　(1-3)　900-904　1996/06

DOI： 10.1016/0039-6028(96)00288-9 　

ISSN： 0039-6028
On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations Peer-reviewed

E Broclawik, R Yamauchi, A Endou, M Kubo, A Miyamoto

JOURNAL OF CHEMICAL PHYSICS　104　(11)　4098-4104　1996/03

DOI： 10.1063/1.471222 　

ISSN： 0021-9606

eISSN： 1089-7690
Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity Peer-reviewed

R. Vetrivela, R. C. Deka, A. Chatterjee, M. Kubo, E. Broclawik, A. Miyamoto

Theoretical and Computational Chemistry　3　(C)　509-541　1996

DOI： 10.1016/S1380-7323(96)80052-5 　

ISSN： 1380-7323
Computational studies on the design of synthetic sorbents for selective adsorption of molecules Peer-reviewed

R Vetrivel, H Takaba, R Katagiri, M Kubo, A Miyamoto

ADSORPTION ON NEW AND MODIFIED INORGANIC SORBENTS　99　3-30　1996
Quantum Chemical Study on the Silicon Surface Oxidation Peer-reviewed

Akira Endou, Andras Stirling, Ryo Yamauchi, Ewa Broclawik, Momoji Kubo, Akira Miyamoto, Kazutaka G. Nakamura, Masahiro Kitajima

Proc. Intern. Symp. Mater. Chem. Nuclear Environ.　453-460　1996
Important Interactions in the de-NOx Process by Quantum Chemical Approach Peer-reviewed

Andras Stirling, Isao Gunji, Akira Endou, Yasunori Oumi, Momoji Kubo, Akira Miyamoto

Proc. Intern. Symp. Mater. Chem. Nuclear Environ.　461-469　1996
Effects of Atomic Arrangement at Tip Apex and Tip-Sample Distance on Atomic Force Microscopy Images: A Simulation Study Peer-reviewed

Masaharu Komiyama, Shin'ya Ohkubo, Katsuyuki Tazawa, Kazuya Tsujimichi, Akiyasu Hirotani, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys.　35　2318-2325　1996

DOI： 10.1143/JJAP.35.2318 　
The Effect of Gas Molecule Affinities for the CO₂ Separation Process from the CO₂/N₂ Gas Mixture Using Inorganic Membrane as Investigated by Molecular Dynamics Simulation Peer-reviewed

Hiromitsu Takaba, Koichi Mizukami, Momoji Kubo, Andras Stirling, Akira Miyamoto

J. Membrane Sci.　121　251-259　1996

DOI： 10.1016/S0376-7388(96)00193-7 　
Simulation of the Effects of Tip Apex Geometries on Atomic Force Microscopy Images Peer-reviewed

Masaharu Komiyama, Katsuyuki Tazawa, Kazuya Tsujimichi, Akiyasu Hirotani, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys.　35　4101-4104　1996

DOI： 10.1143/JJAP.35.4101 　
Crystal structure and dynamics of 12-heteropoly compounds as investigated by molecular dynamics Peer-reviewed

K Tsujimichi, M Kubo, R Vetrivel, A Miyamoto

JOURNAL OF CATALYSIS　157　(2)　569-575　1995/12

DOI： 10.1006/jcat.1995.1321 　

ISSN： 0021-9517
Molecular simulation of thermal destruction processes in aluminophosphates Invited Peer-reviewed

H Yamano, Y Oumi, M Kubo, R Vetrivel, A Miyamoto

KAGAKU KOGAKU RONBUNSHU　21　(6)　1140-1146　1995/11

DOI： 10.1252/kakoronbunshu.21.1140 　

ISSN： 0386-216X
ATOMIC-SCALE FORMATION OF ULTRASMOOTH SURFACES ON SAPPHIRE SUBSTRATES FOR HIGH-QUALITY THIN-FILM FABRICATION Peer-reviewed

M YOSHIMOTO, T MAEDA, T OHNISHI, H KOINUMA, O ISHIYAMA, M SHINOHARA, M KUBO, R MIURA, A MIYAMOTO

APPLIED PHYSICS LETTERS　67　(18)　2615-2617　1995/10

DOI： 10.1063/1.114313 　

ISSN： 0003-6951
STUDY OF THE ACTIVITY OF GA-ZSM-5 IN THE DE-NOX PROCESS BY A COMBINATION OF QUANTUM-CHEMISTRY, MOLECULAR-DYNAMICS, AND COMPUTER-GRAPHICS METHODS Peer-reviewed

H HIMEI, M YAMADAYA, M KUBO, R VETRIVEL, E BROCLAWIK, A MIYAMOTO

JOURNAL OF PHYSICAL CHEMISTRY　99　(33)　12461-12465　1995/08

DOI： 10.1021/j100033a015 　

ISSN： 0022-3654
DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE REACTION PATHWAY FOR METHANE ACTIVATION ON A GALLIUM SITE IN METAL EXCHANGED ZSM-5 Peer-reviewed

E BROCLAWIK, H HIMEI, M YAMADAYA, M KUBO, A MIYAMOTO, R VETRIVEL

JOURNAL OF CHEMICAL PHYSICS　103　(6)　2102-2108　1995/08

DOI： 10.1063/1.469685 　

ISSN： 0021-9606
MECHANISM OF THE FORMATION OF ULTRAFINE GOLD PARTICLES ON MGO(100) AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

M KUBO, R MIURA, R YAMAUCHI, R VETRIVEL, A MIYAMOTO

APPLIED SURFACE SCIENCE　89　(2)　131-139　1995/06

DOI： 10.1016/0169-4332(95)00029-1 　

ISSN： 0169-4332
THEORETICAL-STUDIES ON THE AFFINITY OF CO2 AND N-2 MOLECULES TO SOLID-SURFACES Peer-reviewed

H TAKABA, M KATAGIRI, M KUBO, R VETRIVEL, E BROCLAWIK, A MIYAMOTO

ENERGY CONVERSION AND MANAGEMENT　36　(6-9)　439-442　1995/06

DOI： 10.1016/0196-8904(95)00039-G 　

ISSN： 0196-8904
ATOMIC PROCESSES IN THE THERMAL-DESTRUCTION OF ZEOLITES AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

Y OUMI, H YAMANO, M KUBO, R VETRIVEL, A MIYAMOTO

CATALYSIS TODAY　23　(4)　417-423　1995/04

DOI： 10.1016/0920-5861(94)00158-X 　

ISSN： 0920-5861
SELECTIVE T-SITE SUBSTITUTION AS A CAUSE OF THE ANISOTROPY OF LATTICE EXPANSION IN TITANOSILICATE-1 INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

Y OUMI, K MATSUBA, M KUBO, T INUI, A MIYAMOTO

MICROPOROUS MATERIALS　4　(1)　53-57　1995/04

DOI： 10.1016/0927-6513(94)00084-9 　

ISSN： 0927-6513
P18 シアニン色素のテニオライトへの包接

藤田武敏, 井伊伸夫, 近江靖則, 山田谷導幸, 久保百司, 宮本明

粘土科学討論会発表論文抄録　39　156-157　1995
Publisher: 日本粘土学会
DOI： 10.11362/cssj2.39.0_156 　
MOLECULAR DESIGN OF CARBON NANOTUBES FOR THE SEPARATION OF MOLECULES Peer-reviewed

H TAKABA, M KATAGIRI, M KUBO, R VETRIVEL, A MIYAMOTO

MICROPOROUS MATERIALS　3　(4-5)　449-455　1995/01

DOI： 10.1016/0927-6513(94)00058-4 　

ISSN： 0927-6513
COMPUTER-ASSISTED STUDY OF NANOSTRUCTURED MICROPOROUS MATERIALS Invited Peer-reviewed

A MIYAMOTO, M KATAGIRI, M KUBO, R VETRIVEL

RESEARCH ON CHEMICAL INTERMEDIATES　21　(2)　151-166　1995

ISSN： 0922-6168
The Role of Structural and Electronic States of GaZSM-5 in deNOx Reaction Peer-reviewed

Rajappan Vetrivel, Momoji Kubo, Hiroaki Himei, Eiji Maruya, Masahiko Katagiri, Ewa Broclawik, Akira Miyamoto

Stud. Surf. Sci. Catal.　92　233-238　1995
Development of RYUGA for Three-Dimensional Dynamic Visualization of Molecular Dynamics Results Peer-reviewed

Ryuji Miura, Hideo Yamano, Ryo Yamauchi, Masahiko Katagiri, Momoji Kubo, Rajappan Vetrivel, Akira Miyamoto

Catal. Today　23　409-416　1995

DOI： 10.1016/0920-5861(94)00157-W 　
Simulation of Atomic Force Microscopy Image Variations along the Surface Normal: Presence of Possible Resolution Limit in the Attractive Force Range Peer-reviewed

Masaharu Komiyama, Kazuya Tsujimichi, Shin'ya Ohkubo, Katsuyuki Tazawa, Momoji Kubo, Akira Miyamoto

Jpn. J. Appl. Phys.　34　L789-L792　1995

DOI： 10.1143/jjap.34.L789 　
Atomic Control of Ultrafine Gold Particles on MgO(100) as Investigated by Molecular Dynamics and Computer Graphics Peer-reviewed

Momoji Kubo, Ryuji Miura, Ryo Yamauchi, Masahiko Katagiri, Rajappan Vetrivel, Ewa Broclawik, Akira Miyamoto

Jpn. J. Appl. Phys.　34　6873-6877　1995

DOI： 10.1143/JJAP.34.6873 　
Molecular Dynamics Simulations of Metal Clusters and Metal Deposition on Metal Surfaces Peer-reviewed

Masahiko Katagiri, Momoji Kubo, Ryo Yamauchi, Akira Miyamoto, Yasuo Nozue, Osamu Terasaki, Terry R. Corley, Yongsheng S. Li, John M. Newsam

Jpn. J. Appl. Phys.　34　6866-6872　1995

DOI： 10.1143/JJAP.34.6866 　
Aluminum Reflow Behavior in Via-Hole Filling Investigated by Molecular Dynamics Simulation and Computer Graphics Peer-reviewed

Ryo Yamauchi, Akira Endou, Masahiko Katagiri, Momoji Kubo, Andras Stirling, Akira Miyamoto, Tadahiro Ohta

Jpn. J. Appl. Phys.　34　6842-6845　1995

DOI： 10.1143/JJAP.34.6842 　
FORMATION PROCESSES OF ULTRAFINE METAL PARTICLES ON MGO(100) AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

M KUBO, R YAMAUCHI, R VETRIVEL, A MIYAMOTO

APPLIED SURFACE SCIENCE　82-3　559-564　1994/12

DOI： 10.1016/0169-4332(94)90275-5 　

ISSN： 0169-4332
THEORETICAL ESTIMATION OF ORDERED METAL SPECIES IN ZEOLITE PORES Peer-reviewed

H HIMEI, E MARUYA, M KUBO, R VETRIVEL, A MIYAMOTO

APPLIED SURFACE SCIENCE　82-3　543-547　1994/12

DOI： 10.1016/0169-4332(94)90272-0 　

ISSN： 0169-4332
STERIC AND ELECTRONIC INTERACTIONS BETWEEN SOURCE GAS AND SUBSTRATE SURFACE DURING THE AL-CVD/AL SELECTIVE EPITAXY PROCESS AS INVESTIGATED BY QUANTUM-CHEMICAL CALCULATIONS Peer-reviewed

R VETRIVEL, R YAMAUCHI, H YAMANO, M KUBO, A MIYAMOTO, T OHTA

APPLIED SURFACE SCIENCE　82-3　516-522　1994/12

DOI： 10.1016/0169-4332(94)90267-4 　

ISSN： 0169-4332
COMPUTER-AIDED-DESIGN OF ACTIVE CATALYSTS FOR THE REMOVAL OF NITRIC-OXIDE Invited Peer-reviewed

A MIYAMOTO, H HIMEI, Y OKA, E MARUYA, M KATAGIRI, R VETRIVEL

CATALYSIS TODAY　22　(1)　87-96　1994/12

DOI： 10.1016/0920-5861(94)80094-4 　

ISSN： 0920-5861
S1 吸脱着の計算機シミュレーション

宮本明, 丸屋英二, 姫井浩明, 久保百司, Vetrivel Rajappan

粘土科学討論会発表論文抄録　38　8-9　1994
Publisher: 日本粘土学会
DOI： 10.11362/cssj2.38.0_8 　
ATOMIC PROCESSES IN THE DEPOSITION AND SINTERING OF ULTRAFINE METAL PARTICLES ON MGO(001) AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

A MIYAMOTO, R YAMAUCHI, M KUBO

APPLIED SURFACE SCIENCE　75　51-57　1994/01

DOI： 10.1016/0169-4332(94)90135-X 　

ISSN： 0169-4332
The Micro Structural and Electronic Changes on Pd/MgO(100) Catalysts at High Temperatures Peer-reviewed

Rajappan Vetrivel, Ryo Yamauchi, Ryuji Miura, Masahiko Katagiri, Momoji Kubo, Akira Miyamoto

Proc. Intern. Workshop Catal. Combustion　104-107　1994
Structure and Dynamics of Ion-Exchanged Zeolites as Investigated by Molecular Dynamics and Computer Graphics Peer-reviewed

Akira Miyamoto, Momoji Kubo

Stud. Surf. Sci. Catal.　83　117-124　1994
Structure and Dynamics of Exchanged Cations in Zeolites as Investigated by Molecular Dynamics and Computer Graphics Peer-reviewed

Akira Miyamoto, Hiroaki Himei, Eiji Maruya, Masahiko Katagiri, Rajappan Vetrivel, Momoji Kubo

Stud. Surf. Sci. Catal.　90　217-227　1994
Dynamic Processes in the Sintering of Ultrafine Palladium Particles Supported over MgO(100) as Investigated by Molecular Dynamics and Computer Graphics Invited Peer-reviewed

Akira Miyamoto, Ryo Yamauchi, Masahiko Katagiri, Rajappan Vetrivel, Momoji Kubo

Trans. Mater. Res. Soc. Jpn.　15A　71-74　1994
Dynamics of Clay and Adsorption Process of Organic Molecules inside Zeolites as Investigated by Molecular Dynamics and Computer Graphics Invited Peer-reviewed

Hiroaki Himei, Eiji Maruya, Michiyuki Yamadaya, Momoji Kubo, Rajappan Vetrivel, Akira Miyamoto

J. Clay Sci. Soc. Jpn.　34　125-133　1994

DOI： 10.11362/jcssjnendokagaku1961.34.125 　
Atomistic Role of Entrainer Molecules in the Supercritical Extraction Process as Visualized by Molecular Dynamics and Computer Graphics Peer-reviewed

Hiromitsu Takaba, Masahiko Katagiri, Koichi Mizukami, Ryuji Miura, Ewa Broclawik, Momoji Kubo, Akira Miyamoto

Proc. Intern. Conf. Solvo-Thermal React.　41-44　1994
Application of Computer Graphics and Molecular Dynamics to the Investigation of Heterogeneous Catalysis Invited Peer-reviewed

Akira Miyamoto, Momoji Kubo

Sekiyu Gakkaishi (Journal of the Japan Petroleum Institute)　36　(4)　282-290　1993

DOI： 10.1627/jpi1958.36.282 　

ISSN： 0582-4664
DEPOSITION AND SINTERING OF ULTRAFINE METAL PARTICLES ON METAL-OXIDE SUPPORT AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

A MIYAMOTO, T HATTORI, M KUBO, T INUI

COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2　1021-1024　1993
LATTICE-CONSTANTS OF PEROVSKITE-TYPE METAL-OXIDES AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

A MIYAMOTO, K MATSUBARA, T HATTORI, M KUBO, T INUI

COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2　1017-1020　1993
DISTRIBUTIONS OF AL AND NA IONS IN NA-ION-EXCHANGED MORDENITES AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

A MIYAMOTO, K KAGAWA, M KUBO, K MATSUBA, T INUI

COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2　1013-1016　1993
ROLE OF ZEOLITE FRAMEWORK IN CU-ION-EXCHANGED ZEOLITES FOR THE DECOMPOSITION OF NO AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

A MIYAMOTO, M KUBO, K MATSUBA, T INUI

COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2　1025-1028　1993
DYNAMIC BEHAVIOR OF NAA ZEOLITE IN THE DIFFUSION AND SEPARATION PROCESSES OF O2 AND N2 AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

M KUBO, A MIYAMOTO

COMPUTER AIDED INNOVATION OF NEW MATERIALS II, PTS 1 AND 2　295-298　1993
Dynamic Behaviors in the Diffusion of Adsorbed Molecules in the Micropore of Zeolites as Investigated by Molecular Dynamics and Computer Graphics Peer-reviewed

Momoji Kubo, Tomoyuki Inui, Akira Miyamoto

Studies in Surface Science and Catalysis　80　(C)　333-340　1993/01/01

DOI： 10.1016/S0167-2991(08)63532-6 　

ISSN： 0167-2991
MECHANISM OF LAYER-BY-LAYER HOMOEPITAXIAL GROWTH OF SRTIO3(100) AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

A MIYAMOTO, K TAKEICHI, T HATTORI, M KUBO, T INUI

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS　31　(12B)　4463-4464　1992/12

DOI： 10.1143/JJAP.31.4463 　

ISSN： 0021-4922
Structure and Dynamics of Heterojunction in Epitaxial Films as Investigated by Molecular Dynamics and Computer Graphics Peer-reviewed

Akira Miyamoto, Momoji Kubo

Proc. 6th Intern. Conf. Ferrites　876-881　1992
STRUCTURES AND DYNAMICS OF ALKALI ION-EXCHANGED ZSM-5 AS INVESTIGATED BY MOLECULAR-DYNAMICS AND COMPUTER-GRAPHICS Peer-reviewed

A MIYAMOTO, K MATSUBA, M KUBO, K KAWAMURA, T INUI

CHEMISTRY LETTERS　(11)　2055-2058　1991/11

DOI： 10.1246/cl.1991.2055 　

ISSN： 0366-7022

eISSN： 1348-0715

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Misc. 323

センター長挨拶 Invited

久保百司

計算材料学センターだより　41　1-2　2024/06
分子動力学法による高分子材料のトライボロジーシミュレーション ―ポリマーブラシの摩耗メカニズムの解析― Invited

樋口祐次, 高桑諒, 大谷優介, 久保百司

トライボロジスト　69　195-202　2024/03
研究室紹介「東北大学金属材料研究所計算材料学研究部門（久保研究室）」 Invited

大谷優介, 久保百司

フロンティア　5　280-287　2023/10
センター長挨拶

久保百司

計算材料学センターだより　39　1-2　2023/06
今、研究室では Invited

久保百司

金窓会会報　75　6-6　2023/04
解析編分子シミュレーションへの導入 Invited

大谷優介, 久保百司

トライボロジスト　68　546-547　2023
センター長挨拶

久保百司

計算材料学センターだより　37　1-2　2022
水環境における炭化ケイ素の摩擦・摩耗シミュレーション―水潤滑を利用した低摩擦システムの実用化に向けて― Invited

川浦正之, 大谷優介, 久保百司

セラミックス　56　690-693　2021
ウルトラファインバブルを活用した化学機械研磨プロセスの反応分子動力学シミュレーション Invited

尾澤伸樹, 木村颯太, 久保百司

砥粒加工学会誌　65　463-466　2021
摩擦界面において力学的に誘起される化学反応がもたらす摩耗の分子動力学シミュレーション Invited

大谷優介, 王楊, 足立幸志, 久保百司

フロンティア　3　74-80　2021
センター長挨拶

久保百司

計算材料学センターだより　35　1-2　2021
分子動力学シミュレーションと摩擦実験のインタープレイ―水中におけるケイ素系セラミックスの超低摩擦メカニズムの解明 Invited

大谷優介, 足立幸志, 久保百司

トライボロジスト　66　288-293　2021
データ駆動型科学による材料開発―マテリアルズインフォマティクスの展開～開発・実例編～ Invited

久保百司

機能材料　40　(11)　3-4　2020/11
データ駆動型科学による材料開発―マテリアルズインフォマティクスの展開～手法編～巻頭言 Invited

久保百司

機能材料　40　(10)　3-3　2020/10
スーパーコンピュータが果たすべきミッション Invited

久保百司

Journal of Computer Chemistry, Japan　19　A1-A2　2020
センター長挨拶

久保百司

計算材料学センターだより　33　1-2　2020
高耐久性ダイヤモンドライクカーボンの設計指針を提案 Invited

久保百司

IMR ニュース　91　7-7　2020
センター長挨拶

久保百司

計算材料学センターだより　31　2-3　2019
“MASAMUNE-IMR”による分野の融合・強調を目指して Invited

久保百司

IMRニュース　87　4-5　2018
研究室紹介計算材料学研究部門 Invited

久保百司

研友　75　32-33　2018
東北大学金属材料研究所久保研究室 Invited

久保百司

月刊トライボロジー　370　72-72　2018
センター長挨拶

久保百司

計算材料学センターだより　29　1-2　2018
センター長挨拶

久保百司

計算材料学センターだより　27　1-2　2017
金研便り Invited

久保百司

金窓会会報　69　16-16　2017
マルチスケールシミュレーションによる燃料電池設計

許競翔, 樋口祐次, 尾澤伸樹, 久保百司

日本機械学会誌　119　(1176)　608-611　2016
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmemag.119.1176_608 　

ISSN： 0021-4728
WeB-1-3 NANOTRIBOLOGY ON RESIN/METAL INTERFACE : A COMPUTATIONAL CHEMISTRY APPROACH

Onodera Tasuku, Kawasaki Kenji, Nakakawaji Takayuki, Higuchi Yuji, Ozawa Nobuki, Kurihara Kazue, Kubo Momoji

Proceedings of ... JSME-IIP/ASME-ISPS Joint Conference on Micromechatronics for Information and Precision Equipment : IIP/ISPS joint MIPE　2015　"WeB-1-3-1"-"WeB-1-3-3"　2015/06/14
Publisher: The Japan Society of Mechanical Engineers

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A tribochemical reaction mechanism between aluminum and polytetrafluoroethylene (PTFE) resin, which is widely used as bearing material, was investigated by a computational chemistry method. A catalytic effect of aluminum surface and its influence on wear behavior of PTFE were especially focused. The result suggested that the tribo-catalytically-formed aluminum fluoride causes wear of PTFE because of less transfer film formation which is necessary phenomena for lowering friction and wear. It was inferred that preventing the catalytic effect of metallic surface is one of the ways to suppress the PTFE wear.
東北大学久保研究室

久保百司

トライボロジスト　60　357-358　2015
研究室紹介計算材料学研究部門「化学反応」と「摩擦、衝撃、応力、流体、光、電子、熱、電場」などが複雑に絡み合ったマルチフィジックス現象の計算科学

久保百司

IMR NEWS KINKEN　17　4-4　2015
東北大学金属材料研究所計算材料学研究部門（久保研究室）

樋口祐次, 尾澤伸樹, 久保百司

アンサンブル　17　185-188　2015
Tribology Simulation

久保百司

月刊トライボロジー　336　23-23　2015
ダイヤモンドライクカーボンの水潤滑プロセスにおけるトライボケミカル反応シミュレーション

白珊丹, 尾澤伸樹, 樋口祐次, 久保百司

NEW DIAMOND　119　23-26　2015
東北大学金属材料研究所久保百司研究室

久保百司

触媒　57　405-405　2015
量子化学に基づくマルチフィジックスシミュレータの開発と「化学反応を積極的に活用した機械工学分野」の開拓

久保百司

翠巒　(28)　9-13　2014
化学反応による高分子の劣化と半結晶高分子の破壊プロセス

樋口祐次, 久保百司

アンサンブル　67　181-187　2014

DOI： 10.11436/mssj.16.181 　
分子動力学法（MD法）

久保百司

ペトロテック　37　604-604　2014
大学研究室における室内物品地震対策ガイドラインの策定

本間誠, 三上恭訓, 吉岡敏明, 斉藤宏秋, 久保百司, 源栄正人

環境と安全　5　131-141　2014

DOI： 10.11162/daikankyo.14C0801 　
「化学機械研磨の最新技術」特集号発刊によせて

久保百司

トライボロジスト　59　736-736　2014
量子分子動力学シミュレーションによる難加工材料の化学機械研磨メカニズムの解明

河口健太郎, 會澤豪大, 樋口祐次, 尾澤伸樹, 久保百司

トライボロジスト　59　(12)　780-786　2014
Publisher: 日本トライボロジー学会 ; 1989-
DOI： 10.18914/tribologist.59.12_780 　

ISSN： 0915-1168
スーパーコンピュータ

伊藤聡, 久保百司, 高木亮治, 鞆津典夫, 大野隆央

ペトロテック　37　558-570　2014
「宮本明先生退職記念号」の発刊に寄せて

久保百司

Journal of Computer Chemistry, Japan　12　A1-A2　2013
第一原理分子動力学法とTight-Binding量子分子動力学法によるダイヤモンドライクカーボンの摩擦化学反応と低摩擦機構の解明

久保百司

Journal of Computer Chemistry, Japan　12　(1)　A3-A13　2013
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.2012-0022 　

ISSN： 1347-1767

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The low friction mechanism of diamond-like carbon (DLC) was investigated by first-principles molecular dynamics and tight-binding quantum chemical molecular dynamics methods. We found that under a load of 1 GPa low friction of H-terminated DLC is realized by hydrogen-hydrogen repulsion. Furthermore, H₂ formation reaction occurs at the friction interface and it leads to the further decrement of the friction coefficient. On the other hand, we found that under a high load of 7 GPa C–C bond formation reaction occurs and it significantly increases the friction coefficient. A text book of mechanical engineering states that the friction coefficient does not depend on the load. However, our simulation results show that when chemical reactions occur at the friction interface the friction coefficient depends on the load. This means that our present outcomes rewrite the textbook of mechanical engineering. Furthermore, we also propose that OH-termination of the DLC surface can solve the increment of the friction coefficient under a high load of 7 GPa and it can be realized by tribochemical reactions under methanol environments.
化学反応に支配された機械研磨メカニズムの解明：量子分子動力学シミュレーションと第一原理計算

尾澤伸樹, 河口健太郎, 久保百司

トライボロジスト　58　(9)　616-621　2013
Publisher: 日本トライボロジー学会 ; 1989-
ISSN： 0915-1168
燃料電池材料の高性能化・高耐久化を目指したマルチフィジックスシミュレーション

尾澤伸樹, 中村耕輔, 樋口祐次, 久保百司

表面科学　34　(12)　656-661　2013
Publisher: 日本表面科学会
DOI： 10.1380/jsssj.34.656 　

ISSN： 0388-5321
第一原理分子動力学法に基づくマルチフィジックスシミュレータの開発と低炭素化機械システムの設計

久保百司

東北大学機械系同窓会ニュース　17　2-2　2012
原子・分子論的シミュレーションへの導入

尾澤伸樹, 久保百司

トライボロジスト　57　255-256　2012
量子分子動力学法に基づくマルチフィジックスシミュレータの開発とエレクトロニクスシステムの電子・原子レベル設計

久保百司

パナソニック技報　58　(3)　199-203　2012
Publisher: パナソニックコーポレートR&D戦略室
ISSN： 1883-115X
「なじみ・焼付き」と量子化学

久保百司

トライボロジスト　57　779-779　2012
ガラス研磨の計算科学シミュレーション：酸化セリウムに代わる代替研粒の設計指針の提案

尾澤伸樹, 中村美穂, 久保百司

精密工学会誌　78　(11)　941-946　2012
Publisher: The Japan Society for Precision Engineering
DOI： 10.2493/jjspe.78.941 　

ISSN： 0912-0289
量子分子動力学法に基づくマルチフィジックスシミュレータの開発と低炭素化機械システムへの応用

久保百司

Journal of Computer Chemistry, Japan　11　A3-A9　2012
CeO₂砥粒によるWet環境下でのSiO₂の研磨加工シミュレーション

尾澤伸樹, 石川宗幸, 中村美穂, 久保百司

表面科学　33　(6)　351-356　2012
Publisher: 日本表面科学会
DOI： 10.1380/jsssj.33.351 　

ISSN： 0388-5321
第一原理分子動力学法に基づくマルチフィジックスシミュレータの開発と低炭素化機械システムの設計

久保百司

化学工学　76　193-196　2012
24aPS-10 Crazing of polymeric glass with chemical reactions studied by molecular dynamics simulation

Higuchi Yuji, Ozawa Nobuki, Kubo Momoji

Meeting abstracts of the Physical Society of Japan　66　(2)　340-340　2011/08/24
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
A Large Scale Quantum Chemistry Study on the Pt/Support Interaction

JUNG Sunho, NAGUMO Ryo, MIURA Ryuji, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

53　(2)　111-113　2011/03/10
Publisher: 触媒学会
ISSN： 0559-8958
13th International Conference on Theoretical Aspects of Catalysis (ICTAC-13)

久保百司

触媒技術の動向と展望2011　343-344　2011
密度汎関数理論（DFT）に基づいたRu/TiO₂触媒の反応解析に関する理論研究～CO₂ベンド吸着構造～

島崎智実, 赤丸悟士, 阿部孝之, 久保百司

富山大学水素同位体科学研究センター研究報告　31　1-5　2011
Publisher: 富山大学水素同位体科学研究センター
ISSN： 1346-3675
Tribology Simulation

久保百司

月刊トライボロジー　25　(9)　24-24　2011
Development of Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method and Oxidation Simulation of Silicon Surfaces

TSUBOI Hideyuki, INABA Kenji, ISE Mariko, HAYASHI Yukie, SUZUKI Yuka, SATO Hiromi, OBARA Yukiko, NAGUMO Ryou, MIURA Ryuji, SUZUKI Ai, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

IEICE technical report　110　(274)　41-43　2010/11/04
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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The automated system of ultra-accelerated quantum chemical molecular dynamics method (UA-QCMD) has been developed. The new UA-QCMD simulator consisted of continuous combination of the following two parts. The first part consists of our original tight-binding quantum chemical simulator "Colors" and the second part is also our classical molecular dynamics simulator "NEW- RYUDO". Using this simulator, we have investigated the initial process for dry, wet and radical oxidation reaction of silicon surface.
Development of Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method and Its Application to Silicon/Insulator Interface Formation Technologies

TSUBOI Hideyuki, INABA Kenji, ISE Mariko, HAYASHI Yukie, SUZUKI Yuka, SATO Hiromi, OBARA Yukiko, NAGUMO Ryou, MIURA Ryuji, SUZUKI Ai, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　110　(241)　67-68　2010/10/14
Publisher: The Institute of Electronics, Information and Communication Engineers

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The automated system of ultra-accelerated quantum chemical molecular dynamics method (UA-QCMD) has been developed. The new UA-QCMD simulator consisted of continuous combination of the following two parts. The first part consists of our original tight-binding quantum chemical simulator "Colors" and the second part is also our classical molecular dynamics simulator "NEW-RYUDO". We have investigated the initial oxidation process for silicon/insulator interface.
Dry, Wet and Radical Oxidation Simulation of Silicon Surface Using Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method

TSUBOI Hideyuki, ISE Mariko, HAYASHI Yukie, SUZUKI Yuka, SATO Hirimi, OBARA Yukiko, INABA Kenji, NAGUMO Ryou, MIURA Ryuji, SUZUKI Ai, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　110　(241)　69-70　2010/10/14
Publisher: The Institute of Electronics, Information and Communication Engineers

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Using our newly developed automated system of ultra-accelerated quantum chemical molecular dynamics method, we have investigated the initial process for dry, wet and radical oxidation reaction of silicon surface. In this report, we have analyzed the behavior of reactant molecules during the surface chemical reaction.
Study on Electron Transfer in Light-Emitting Polymer/Cathode Interface by Luminescence Computational Chemistry

YAMASHITA Itaru, ONUMA Hiroaki, NAGUMO Ryo, MIURA Ryuji, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　110　(241)　35-36　2010/10/14
Publisher: The Institute of Electronics, Information and Communication Engineers

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To improve the luminescence efficiencies of polymer-light emitting diodes, it is necessary to control the carrier injection from electrode to polymer layers. In this study, we simulated the electron transfer from a Ca layer to blue light emitting polymer by using carrier transfer simulation method. Two types of interfacial structures, which have different polymer orientations, were used to compare the carrier injection properties. Then, we searched the structures which have good carrier injection properties.
Emission Property Prediction of Eu^<2+>-doped Phosphors from Crystal Structures : Material Informatics Study

ONUMA Hiroaki, YOSHIHARA Daiki, YAMASHITA Itaru, NAGUMO Ryo, MIURA Ryuji, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMATO Akira

Technical report of IEICE. SDM　110　(241)　37-38　2010/10/14
Publisher: The Institute of Electronics, Information and Communication Engineers

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Relationships between crystal structures and emission properties of Eu^<2+>-doped phosphors were investigated using informatics methods. A good prediction rule for emission peak energies from stoichiometry of Eu^<2+>-doped phosphors was obtained by using decision tree analysis. We predicted emission and excitation wavelengths of Eu^<2+>-doped phosphors from their crystal structures by using multi-regression analysis. These rules were simple and it is concluded that we established the selection criteria of host crystal for Eu^<2+>-emission in a first stage of developments of Eu^<2+>-doped phosphors.
Theoretical Study on Carrier Transfer in Si/SiC Quantum Dot Solar Cells

HIROSE Sho, YAMASHITA Itaru, NAGUMO Ryo, MIURA Ryuji, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　110　(241)　39-40　2010/10/14
Publisher: The Institute of Electronics, Information and Communication Engineers

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Quantum dot solar cells are expected as high-efficiency solar cells. However, reported efficiencies are lower than the half of the ideal value. To improve the efficiency, optimization of the cell structure is necessary. Particularly, in Si/SiC type solar cells, Si/SiC interface defects are a big problem. In this study, we investigated the effect of the interface defects on electronic structure and carrier transfer. Moreover, we also researched the effect of type of SiC crystal structure on them.
222 Promotion of methane steam reforming reaction using spectrally controlled thermal radiation

MAEGAMI Yuriko, IGUCHI Fumitada, KUBO Momoji, YUGAMI Hiroo

2010　(45)　244-245　2010/03/12
Publisher: The Japan Society of Mechanical Engineers
色素増感型太陽電池デバイスの量子論に基づくマルチスケールデバイスシミュレータの開発と応用

久保百司, 扇谷恵, 小野寺真理, 鈴木愛, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 宮本明

CICSJ Bulletin　27　119-123　2010

DOI： 10.11546/cicsj.27.119 　
量子分子動力学法に基づくマルチフィジックスシミュレータの開発と応用

久保百司

CMD Newsletter　44　12-13　2010
日本コンピュータ化学会2009秋季年会実施報告

久保百司

The Journal of Computer Chemistry, Japan　8　S41-S42　2009/12
Oxy-nitridation Simulation of Silicon Surface Using Automated System of Ultra-Accelerated Quantum Chemical Molecular Dynamics Method

TSUBOI Hideyuki, SUZUKI Ai, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　109　(257)　75-76　2009/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers

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Using our newly developed automated system of ultra-accelerated quantum chemical molecular dynamics method, we have investigated the initial process for oxydation and oxy-nitridation reaction of silicon clean surface. In this report, we have analyzed the behavior of O_2 molecules and NO molecule during the surface chemical reaction and the change of atomic charges and the binding energies.
An Analysis of Carrier Transfer in Conjugated Polymers by Luminescence Computational Chemistry

YAMASHITA Itaru, SERIZAWA Kazumi, ONUMA Hiroaki, SUZUKI Ai, MIURA Ryuji, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　109　(257)　37-38　2009/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers

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To improve the optical property of organic light emitting diodes, it is necessary to investigate the relationship between geometric structure and carrier transfer properties of light emitting polymers. In this study, we analyzed the carrier transfer pathway in a poly-fluorene derivative which was recognized as a blue light emitting polymer by using quantum chemistry calculation and Monte Calro method. We tried to investigate the relationship between geometric structure and carrier transfer properties in atomistic scale.
Computational Simulation for High Performance Protecting Layer of Plasma Displays

SERIZAWA Kazumi, ONUMA Hiroaki, KIKUCHI Hiromi, SUESADA Kazuma, KITAGAKI Masaki, YAMASHITA Itaru, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, KAJIYAMA Hiroshi, MIYAMATO Akira

Technical report of IEICE. SDM　109　(257)　39-40　2009/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers

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In order to reduce the power requirement of plasma display panel, it is effective to increase the secondary electron emission coefficient (γ value) of MgO protecting layer. We computationally analyzed geometries and electronic structures of several MgO surfaces. By using the calculated electronic structure, we estimated γ values. In the γ estimation, we additionally considered two characters of surface electron traps. The estimated γ values had good agreements with experimental values.
Prediction of emission peak wavelength of Eu^<2+>-doped phosphors using quantum chemistry and QSPR method

ONUMA Hiroaki, YAMASHITA Itaru, SERIZAWA Kazumi, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMATO Akira

Technical report of IEICE. SDM　109　(257)　41-42　2009/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers

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We computationally investigated the relationship between the crystal structure and the emission peak wavelength (EPW) of the Eu^<2+>-doped phosphor. Quantum chemistry calculation indicated that the both oxygen and alkaline-earth would affect on the emission wavelength. Using quantitative structure-property relationship analysis, we could predict the EPW from host crystals. Our results also suggested a scheme to control the emission wavelength of the Eu^<2+>-doped phosphors.
Influence Analysis of Marangoni Convection on Nanoskeleton Formation

HATAKEYAMA Nozomu, HATA Hokuto, ONODERA Mari, HAYASHI Yukie, SATO Yusuke, OKUSHI Kotaro, MIURA Ryuji, SUZUKI Ai, TSUBOI Hideyuki, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, SAKAI Toshio, ENDO Takeshi, SAKAI Hideki, ABE Masahiko, HANYU Naoto, FUKUI Hiroshi, YAMAMOTO Eiko, KOSHIKAWA Naokiyo, MIYAMOTO Akira

26　(4)　360-360　2009/10/19

ISSN： 0915-3616
Multiscale Simulation Based on Experiment-Integrated Computational Chemistry for Nanoskeleton Synthesis

HATAKEYAMA Nozomu, OKUSHI Kotaro, ONODERA Mari, HATA Hokuto, HAYASHI Yukie, SATO Yusuke, MIURA Ryuji, SUZUKI Ai, TSUBOI Hideyuki, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, SAKAI Toshi, ENDO Takeshi, SAKAI Hideki, ABE Masahiko, HANYU Naoto, FUKUI Hiroshi, YAMAMOTO Eiko, KOSHIKAWA Naokiyo, MIYAMOTO Akira

26　(4)　361-361　2009/10/19

ISSN： 0915-3616
123 Tribochemical Reaction Dynamics Simulation by SCF-Tight-Binding Quantum Chemical Molecular Dynamics

KUBO Momoji, ONODERA Tasuku, HAYASHI Kentaro, SHIMAZAKI Tomomi, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, MIYAMOTO Akira

The Computational Mechanics Conference　2009　(22)　696-697　2009/10/10
Publisher: The Japan Society of Mechanical Engineers
ISSN： 1348-026X

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Our original SCF-Tight-Binding quantum chemical molecular dynamics method was applied to the tribochemical reaction dynamics of the additives in the automotive engine oil. We successfully elucidated the chemical reaction dynamics of the Zn-DTP and Mo-DTC additives under the friction condition. Both the formation dynamics and function of the Zn-DTP and Mo-DTC tribofilm were investigated and the effects of both the friction and the nascent Fe surface on the chemical reaction dynamics were well clarified on electronic- and atomic-scale.
計算化学の応用展開

高羽洋充, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, 久保百司, 宮本明

膜（MEMBRANE）　34　(4)　212-219　2009/07
Publisher: 日本膜学会
DOI： 10.5360/membrane.34.212 　

ISSN： 0385-1036

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Computational chemistry technique has been applied to the study of functional materials including membrane sep-aration medium for the past a decade. These studies have provided important findings regarding to separation mech-anism as well as the detail structure of membranes from the microscopic point of view. We have recently proposed"combinatorial computational chemistry", "multiscale computational chemistry"and "multi–physics computationalchemistry"as new concepts for useful tool to develop novel functional materials. Combinatorial computational chem-istry is a methodology for theoretical material screening to seek optical membrane for particular separation system.Multiscale computational chemistry and multi–physics computational chemistry are concept combing different theo-retical methods that are validated only for individual time or size scales, which is useful for seamless understandingof interested phenomena from micro-scale to macro–scale. In this paper, some theoretical studies based on this newconcept are presented. The applications to membrane characterization of dialysismembranes, theoretical screeningmethodology for porous membranes for specific gas purification, degradation mechanism of polymer electrolytemembranes in fuel cell, and modeling of fouling in water purification system are discussed.
新しい計算化学的アプローチによる機能性分離材料のシミュレーション Invited

高羽洋充, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, Del Carpio C, 久保百司, 宮本明

分離技術　39　(3)　27-32　2009
マルチフィジックス計算科学分野の開拓を目指して

久保百司

青葉工業会ニュース　45　15-15　2009
燃料電池の理論評価のための実験融合マルチスケール計算化学手法の開発

高羽洋充, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, 久保百司, 宮本明

燃料電池　9　(2)　18-23　2009
Publisher: 燃料電池開発情報センター
ISSN： 1346-6623
機械工学分野におけるコンピュータ化学の役割と今後の発展

久保百司

The Journal of Computer Chemistry, Japan　8　A67-A67　2009
Structure Analysis of Phosphors Materials by Experiment Integrated Computational Chemistry

ONUMA Hiroaki, YAMASHITA Itaru, SERIZAWA Kazumi, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMATO Akira

Technical report of IEICE. SDM　108　(236)　33-34　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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We analyzed fine structure of blue phosphor, BaMgAl_<10>O_<17>:Eu^<2+>(BAM:Eu^<2+>), by using the "Experiment Integrated Computational Chemistry". We developed the "MD-XRD method", which combine molecular dynamics (MD) and X-ray diffraction (XRD) simulation. This method directly include the atomic vibrations, thus, we can estimate XRD patterns corresponding to experimental data. The MD and XRD pattern simulations inferred that the BR site, which is one of the three reported sites, is dominant Eu site in the BAM:Eu_<2+>.
Development of Ultra-accerelated Quantum Chemical Molecular Dynamics Method for Ferroelectric Properties of Perovskite BaTiO_3

XIAO HongJun, HIRAI Takashi, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　108　(236)　35-36　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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Barium titanate is a kind of strong dielectric materials that have perovskite structure, which shows wide applications in many fields. In this research, based on the large-scale model for ferroelectrics obtained from the ultraaccerlater quantum chemical calculation, we successfully investigated the spontaneous polarization and the change of system of crystallization of barium titanate induced by the temperature change.
Tight-Binding Quantum Chemistry Study on Excitation Properties of Perylene with Acrylic Acid on Anatase(001) Surface

LV Chen, OGIYA Kei, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　108　(236)　21-22　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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The dye-sensitize solar cell (DSSCs) attracted considerable attentions because of potentially low cost. Organic dye sensitizers have been recognized as one of the most important parts for DSSCs to reduce the cost and improve the performance. In addition, computational predication in advance and subsequent synthesis of the ultimately tailor dye sensitizers is also an alternative approach to reduce the cost. However, the high computational cost of conventional computational method limited the study on large-scale DSSCs. Hence, tight-binding quantum chemistry method was developed to challenge electronic properties and excitation spectra of the complicated dye-sensitized TiO_2 systems.
Computational Study on Friction Behavior and Nanostructure of Diamond-like Carbon (DLC)

KURIAKI Takanori, MORITA Yusuke, ONODERA Tasuku, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　108　(236)　19-20　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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Industrially, diamond-like carbon (DLC) is one of the useful tribological materials with low friction and anti-wear characteristics. However, the detailed relationship between its structure and low friction characteristics has not been revealed. Therefore, to obtain insights into the relationship, it is essential to analyze nanostructure on atomic scale by using computational techniques. In this study, we modeled DLC structures with various sp^2:sp^3 ratio by molecular dynamics program which can treat chemical reaction. Then, the nanostructure of DLC was analyzed by an instrumental analytical simulator. Furthermore, we estimated the friction behavior of DLC.
Electron Transport Simulation of Dye-sensitized TiO_2 Electrode based on 3D Porous Structure

OGIYA Kei, LV Chen, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　108　(236)　29-30　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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Dye-sensitized solar cells are a promising future solar cell, and the research has expanded to improve the conversion efficiency. For designing the TiO_2 photoelectrode, which determines the conversion efficiency, it is important to estimate the relationship between the microstructure and the electron transfer property using the computational study. In this study, we investigated about the relationship between the disordered porous structure composed of TiO_2 nanoparticles and the electron transfer property. We ran the simulation focusing on the porosity and the size of neck of TiO_2 particles (the overlap ratio), and showed that the trapping time of electron is decreased with the increase in overlap ratio, and as a result, electron transport have an advantage.
A Computational Study on Secondary Electron Emission property of Protecting Layer for Plasma Display Panels

SERIZAWA Kazumi, YAMASHITA Itaru, ONUMA Hiroaki, KIKUCHI Hiromi, KITAGAKI Masaki, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos, KUBO Momoji, KAJIYAMA Hiroshi, MIYAMATO Akira

Technical report of IEICE. SDM　108　(236)　23-24　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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In order to reduce the power requirement of plasma display panel, it is effective to increase the secondary electron emission coefficient of MgO protecting layer. Therefore, by using computational methods, we analyzed structure and electronic structure both of which are difficult for experimental study to solve at the same time. From our study, it is clarified that control of surface structure and electronic trap states is important factor for MgO protecting layer.
A Computational Chemistry Study on Structure and Carrier Transport Property of Light Emitting Materials

YAMASHITA Itaru, ONUMA Hiroaki, SERIZAWA Kazumi, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMATO Akira

Technical report of IEICE. SDM　108　(236)　31-32　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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To improve the optical property of light emitting materials, it is important to analyze the relationship between structure and carrier transport properties. In this study, we analyzed fine structure of a blue light emitting material, BaMgAl_<10>O_<17>:Eu^<2+>(BAM:Eu^<2+>), with X-ray diffraction simulator. Based on the quantum chemistry, we also simulated the behavior of carriers in BAM and obtained their pathways. We succeeded in determining the Eu site and carrier transport pathways in this material.
Development of A Multi-Scale Simulator of Interconnect lifetime and its application to Cu lines

TSUBOI Hideyuki, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　108　(236)　17-18　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers

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Using our newly developed device scale electromigration simulator based on kinetic Monte Carlo method, the failure of Cu interconnection has been successfully simulated and the predicted lifetime has been shown to be in good agreement with experimental values. Furthermore, in order to understand the electromigration phenomena at the atomic scale, an electromigration simulator has been developed. In this simulator, we considered the electron wind force evaluated by atomic scale spatial distribution of electron flow density obtained from our original electrical conductivity simulator. This atomic scale simulator has successfully reproduced the movement of atomic vacancy.
Development of characterization/spectroscopic simulators based on ultra-accelerated quantum chemical molecular dynamics method and its application to Si semiconductors

ENDOU Akira, YAMASHITA Itaru, SERIZAWA Kazumi, ONUMA Hiroaki, ONODERA Tasuku, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

IEICE technical report　108　(236)　25-28　2008/10/02
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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More precise methods for characterization are strongly demanded upon both miniaturization and integration of silicon semiconductors. In this paper, the development of our novel ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) method based on our original tight-binding approximation is reported. The development of novel characterization simulators, vibrational spectroscopy simulator, atomic force microscope simulator, and scanning tunneling microscope simulator, which are based on our UA-QCMD method, and their applications to the filed of semiconductor are also reported.
固体高分子形燃料電池触媒層に対するマルチスケール計算化学アプローチ

古山通久, 金寶英, 服部達哉, 鈴木愛, サヌーンリアド, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, デルカルピオカルロス, 久保百司, 宮本明

伝熱　47　(201)　14-19　2008/10
Development and application of the 3D-sintering simulator for predicting aging degradation characteristics of multi-component automobile catalysts

SUZUKI Ai, SATO Ryo, NAKAMURA Katsuyoshi, OKUSHI Kotaro, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

50　(6)　499-501　2008/09/10
Publisher: 触媒学会
ISSN： 0559-8958
Development of ultra-accelerated quantum chemical molecular dynamics method for analysis of dynamics on surfaces of catalysts

ENDOU Akira, INABA Kenji, NAKAMURA Katsuyoshi, SUZUKI Ai, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

50　(6)　571-573　2008/09/10
Publisher: 触媒学会
ISSN： 0559-8958
SCF-Tight-Binding量子分子動力学計算プログラムColorsの開発とマルチフィジックス現象ダイナミクスへの応用

久保百司, 古山通久, 宮本明

ペトロテック　31　(3)　213-219　2008/03
Publisher: 石油学会
ISSN： 0386-2763
量子論に基づくMgO保護膜の電子放出特性・二次電子放出係数の予測シミュレータの開発

遠藤明, 芹澤和実, 大沼宏彰, 坪井秀行, 古山通久, 高羽洋充, 久保百司, 梶山博司, 篠田傅, 宮本明

月刊ディスプレイ　14　19-23　2008
Analysis of Frictional Property of Diamond-like Carbon by New Molecular Dynamics Method

MORITA Yusuke, AODUN Qimuge, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　7-8　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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Diamond-like carbon (DLC) films attract the special interest of its applications as surface coatings in electronics devices, automotive engines, and so on. This is because they show excellent characteristics such as super-low friction, good wear resistance, hardness and air-tightness. Functions of DLC films are greatly influenced by the atomic scale structure, which depends on the formation process and conditions. It is therefore important to best optimize the atomic-scale structure and composition of DLC films to obtain desired functions for each application. In this study, we developed a novel classical molecular dynamics program with chemical reaction extension, NEW-RYUDO-CR. We have applied the developed method to study the structure and frictional properties of DLC films.
Tight-Binding Quantum Chemical Molecular Dynamics Study on Interfacial Electron Transfer in Dye-Sensitized Anatase (001) Surface

LV Chen, GOVINDASAMY Agalya, OGIYA Kei, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CAEPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　27-28　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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Titanium dioxide surfaces have attracted considerable interest in recent year due to their fundamental properties and wide area of technological application, such as solar cell. The stoichiometric O-bridge termination of anatase (001) is the most reactive among anatase index surfaces. The interfacial electron transfer in dye-sensitized anatase (001) plays a principal role in variety of photoinduced reactions. However, the fundamental step involves the surface effect on the electron transfer from an adsorbate molecule into the most reactive anatase (001) host substrate is still poorly understood even a lot of research efforts reported in recent years. In the present study, a theoretical approach was employed to explore the surface effect on the electronic and electrical properties of anatase (001) surface.
A Computational Study on Electron Emission from MgO Protecting Layer for Plasma Display Panel

SERIZAWA Kazumi, ONUMA Hiroaki, KIKUCHI Hiromi, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos, KAJIYAMA Hiroshi, SHINODA Tsutae, MIYAMATO Akira

Technical report of IEICE. SDM　107　(245)　5-6　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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In order to reduce the operating power of plasma display panel, it is necessary to improve the efficiency of electron emission from the MgO protecting layer in the luminescence cells. However, it is difficult to measure it by experimental methods. We estimated the electron emission efficiency by employing our original tight-binding quantum chemical molecule dynamics simulator "Colors". In the results, it was shown that the electron emission efficiency depends on oxygen vacancy of MgO surface.
A Quantum Chemical Molecular Dynamics Study on Formation Process of Diamond-Like carbon

QIMUGE Aodun, MORITA Yusuke, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　29-30　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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Diamond-like carbon (DLC) films are widely used as the coating materials in sliding parts. Because they show low friction and good wear resistance. In order to design DLC films which can be utilized to various usages and purposes, it is necessary to evaluate its characteristics caused by the difference of film quality. We have developed molecular dynamics method with chemical reaction which was used to prepare the DLC model. However, the investigations by the quantum theory are also needed for the analysis of the tribochemical reaction between the carbon atoms. From the point of this view, in this study we have prepared a DLC film using the first principle calculation program CASTER In addition, we study the DLC Formation process by using the molecular dynamics method with chemical reaction NEW-RYUDO-CR and the tight-binding quantum molecular dynamics method developed in this laboratory.
Development of Multi-Scale Electrical Conductivity Simulator with the Joule Heating Module and its Application to Polycrystalline SiO_2

YACAPIN John Paul, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michichisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　17-18　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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This work presents the development of a multi-scale electrical conductivity simulator with the effect of Joule heating to investigate the generation of heat and change in electrical conductivity in polycrystalline SiO_2. Electrical conductivity estimation is based on our original tight-binding quantum chemical molecular dynamics program "Colors" combined with the Monte Carlo algorithm.
Influence of Chemical Topology on the Electrical Properties of Carbon Black : A Theoretical Study

CHUTIA Arunabhiram, ZHU Zhigang, SUZUKI Ai, SAHNOUN Riadh, TSUBOI Hideyuki, KOYAMA Michihisa, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　9-10　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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Present investigation is focused on the investigation of the dependence of electrical properties of carbon black on the arrangements of organic functional groups on their basic structural units.
Theoretic Study of Electronic and Electrical Properties for Nano-Structural ZnO

ZHU Zhigang, CHUTIA Arunabhiram, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　25-26　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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The electronic and electrical properties of ZnO semiconductor single wall nanotube have been investigated using a periodic supercell approach within density functional theory combined with tight-binding quantum chemistry method. Armchair (10, 10) and zigzag (10, 0) nanotubes are considered. The band gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are calculated by means of two methods. It is predicted that band gaps of nanotube ZnO are larger than that of bulk phase ZnO, and are not significantly influenced by the diameter and charity. From the electrical conductivity calculation, the non-defect bulk and nanotube ZnO are calculated to be insulators, while the insulator properties shift to semiconductor when oxygen vacancies are introduced in these structures.
Destruction Dynamics and Theoretical Design of MgO Protecting Layer in Plasma Display Panel

KUBO Momoji, SERIZAWA Kazumi, KIKUCHI Hiromi, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KAJIYAMA Hiroshi, SHINODA Tsutae, MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　1-2　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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Increment of stability of MgO protecting layer under the plasma condition is strongly demanded for the development of next-generation plasma display panel. Hence, in the present study, we employed our molecular dynamics program to investigate the destruction process of MgO protecting layer. Our simulation results suggest that the destruction dynamics of the MgO protecting layer strongly depends on its surface Miller index.
Theoretical Prediction of Kinetic Properties of MgO by Molecular Dynamics Method

ONUMA Hiroaki, SERIZAWA Kazumi, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO C. A., KAJIYAMA Hiroshi, SHINODA Tsutae, MIYAMATO Akira

Technical report of IEICE. SDM　107　(245)　3-4　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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Theoretical predictions of kinetic properties under interfaces and extreme conditions, such as high electric field or high pressure, are very effective for the device designing because of difficulty of experimental determinations under such extreme conductions. In this study, to estimate the kinetic properties of MgO, we carried out the molecular dynamics (MD) simulation and estimated the atomistic behaviors of MgO. Our estimated Poisson's ratio was 0.2 and it was in good agreement with that obtained by experiment. Moreover, we also carried out the MD simulation considered the forces corresponding to the electric field and could predate the MgO deformation under electric field.
Development of Multi-Scale Simulator for Dye-Sensitized Solar Cells

OGIYA Kei, LV Chen, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　39-40　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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Dye-sensitized solar cells are a promising future solar cell because the low-cost production and high performance are potentially expected. However, the problem for practical application is that their conversion efficiency is not as high as Si-based solar cells, which is major in solar cell system. The computational study is very effective approach for designing the new materials to improve the conversion efficiency. The purpose of this study is to develop the multi-scale simulator for the dye-sensitized TiO_2 porous electrode based on the quantum chemical calculation.
Development of Multi-Scale Tunnel Current Simulator

TSUBOI Hideyuki, SERIZAWA Kazumi, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., KAJIYAMA Hiroshi, SHINODA Tsutae, MIYAMOTO Akira

Technical report of IEICE. SDM　107　(245)　15-16　2007/09/27
Publisher: The Institute of Electronics, Information and Communication Engineers

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When developing electronic devices for display, nano-scale materials, information on their electron emission at the quantum chemistry level is of the utmost relevance. Here we present the newly developed electron emission simulator based on the Monte Carlo method that uses outputs of tight-binding quantum chemical molecular dynamics to infer the Fowler-Nordheim tunnel current and direct tunnel current from surface of electronic devices materials.
Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics

TSUBOI Hideyuki, OGIYA Kei, CHUTIA Arunabhiram, ZHU Zhigang, LV Chen, SAHNOUN Riadh, KOYAMA Michihisa, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

2007　610-611　2007/09/19
Theoretical Study on Electronic and Electrical Properties of Nano Structural ZnO

ZHU Zhigang, CHUTIA Arunabhiram, SAHNOUN Riadh, TSUBOI Hideyuki, KOYAMA Michihisa, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

2007　140-141　2007/09/19
Development of the multi-scale simulator for the dye-sensitized TiO_2 nanoporous electrode based on quantum chemical calculation

OGIYA Kei, LV Chen, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

2007　144-145　2007/09/19
Computational Chemistry Study of Diamond-like Carbon : Functions and Structure Control by Frictional Force

MORITA Yusuke, SHIBATA Toshiaki, ONODERA Tasuku, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

2007　788-789　2007/09/19
Development of reaction time accelerated molecular dynamics for investigating catalytic reaction in large systems

TAKABA Hiromitsu, HAYASHI Shigekazu, ZHONG Huifeng, MALANI Hema, SAHNOUN Riadh, KOYAMA Michihisa, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

49　(6)　509-511　2007/09/05
Publisher: 触媒学会
ISSN： 0559-8958
量子分子動力学法に基づくトライボロジーシミュレータの開発とトライボケミカル反応ダイナミクスへの応用

小野寺拓, 古山通久, 久保百司, 宮本明

52　488-494　2007/07
Development of Accelerated Electronic Structure Calculation Method for Large-Scale Rare Earth Materials

ENDOU Akira, JUNG Sun-ho, OGIYA Kei, ONUMA Hiroaki, TSUBOI Hideyuki, KOYAMA Michihisa, HATAKEYAMA Nozomu, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

(50)　70-71　2007/05/10

ISSN： 0910-2205
Investigation of Rare-Earth Blue Phosphor BaMgAl_<10>O_<17>:Eu^<2+> Using Tight-Binding Quantum Chemistry Method

ONUMA H., OGIYA K., TSUBOI H., KOYAMA M., HATAKEYAMA N., ENDOU A., TAKABA H., KUBO M., DEL CARPIO C. A., MIYAMOTO A.

(50)　72-73　2007/05/10

ISSN： 0910-2205
Development of electrical conductivity prediction simulator for large-scale complex systems and its application to catalyst materials

TSUBOI Hideyuki, OGIYA Kei, CHUTIA Arunabhiram, ZHU Zhigang, LV Chen, KOYAMA Michihisa, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

49　(2)　99-101　2007/03/10
Publisher: 触媒学会
ISSN： 0559-8958
分子シミュレーション手法によるSiウェハ表面へのDBP吸着速度の推定

高塚威, 宮本明, 久保百司, 遠藤明, 古山通久, 神戸正純, 三浦邦夫

応用物理学会学術講演会講演予稿集　68th　(2)　2007
固体高分子形燃料電池用プロトン伝導性電解質の計算化学

古山通久, 佐々木賢治, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 久保百司, Carlos A. Del Carpio, 宮本明

膜　32　(2)　89-94　2007
Publisher: THE MEMBRANE SOCIETY OF JAPAN
DOI： 10.5360/membrane.32.89 　

ISSN： 0385-1036

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Toward the practical application of polymer electrolyte fuel cell (PEFC), it is important to achieve the low humidity operation for easier water management of the system, rapid start-up, and higher load following properties. For this purpose, the development of polymer electrolyte working in low humidity condition is essential. To design the new polymer electrolyte with higher proton conductivity in low humidity condition, fundamental understandings of electrolyte materials at the atomistic and molecular level are important. In this manuscript, we reviewed recent research activities on polymer electrolyte for PEFC by using the computational chemistry approach.
量子分子動力学法と多孔質シミュレータによる固体高分子形燃料電池電極の理論設計

古山通久, 服部達哉, 鍾慧峰, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 久保百司, Carlos A. Del Carpio, 宮本明

電気化学および工業物理化学　75　(5)　411-417　2007
Publisher: The Electrochemical Society of Japan
DOI： 10.5796/electrochemistry.75.411 　

ISSN： 1344-3542
シミュレーションによる材料設計技術

高羽洋充, 古山通久, 坪井秀行, 畠山望, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

化学工学　71　504-508　2007
タンパク質間相互作用推定および評価のためのコンピュータシステムMIAXの応用

Carlos A. Del Carpio, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 久保百司, 一石英一郎, 宮本明

生体の科学　58　(5)　342-346　2007
Publisher: 金原一郎記念医学医療振興財団
DOI： 10.11477/mf.2425100059 　

ISSN： 0370-9531
液相系膜分離における計算化学の応用展開

高羽洋充, 坪井秀行, 古山通久, 畠山望, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

膜　32　(2)　80-88　2007
Publisher: THE MEMBRANE SOCIETY OF JAPAN
DOI： 10.5360/membrane.32.80 　

ISSN： 0385-1036

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Computational chemistry studies on a liquid separation using the membranes were reviewed. There are several types of membranes classified by their pore size, and different computational simulation methods were applied. Computational fluid dynamics (CFD) is an efficient approach to study a colloidal rejection or cake formation on the membrane surface in the microfiltration (MF) and ultrafiltration (UF). The advantage of a CFD is to evaluate the effect of various forces acting on the colloidal particle with the consideration of fluid dynamics. CFD revealed the detail mechanism of the particle deposition on MF and UF with providing the better understanding of the effect of hydrodynamic and electrostatic interactions. In addition to CFD, a kinetic Monte Carlo approach is used to study a formation of cake structure. Nanofiltration (NF) membranes and the membranes having smaller pore have been investigated by molecular simulation techniques such as a molecular dynamics or non-equilibrium Monte Carlo. These techniques reveal the atomistic behavior of solvent and solute, and enable to predict the permeation rate and separation factor based on the atomistic interaction parameters. Some studies on the pervaporation in zeolite membranes and pressure-driven liquid permeation in NF were introduced. Computational chemistry will be useful tool to design the membrane system.
計算化学によるトライボロジー現象の解明

宮本明, 森田祐輔, 小野寺拓, 坪井秀行, 古山通久, 畠山望, 遠藤明, 高羽洋充, 久保百司, デルカルピオ・カルロス

第52回トライボロジー先端講座教材　49-63　2007
Theoretical study on the electrical properties of conducting carbon based materials

CHUTIA Arunabhiram, ZHU Zhigang, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　39-40　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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Introduction: Carbon blacks (CB) are widely used in applications such as electrodes for fuel cells, electrical and electronic components in cars, etc. However, not many theoretical studies have been carried on the electronic and electrical properties of CB. In this work we have theoretically investigated the influence of surface chemistry on the electrical conductivity and electronic properties of CB.
Dielectric Breakdown Simulation by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

ZHU Zhigang, CHUTIA Arunabhiram, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　13-14　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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The dielectric breakdown of an insulator film in the electronics industry is a serious concern, and has been an important topic both technically and theoretically for a long history. We reported here a dielectric breakdown simulation on amorphous SiO_2 at an atomic scale employing a novel methodology based on classical molecular dynamics in conjunction with tight-binding quantum chemical theory method. We found that the electrical conductivity of non-defect amorphous SiO_2 shift from insulator to metallic under very high electric field, due to the change of electronic structure induced by the destroy of geometry. The effect of hydrogen on the amorphous SiO_2 breakdown was also investigated.
A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide

LV Chen, GOVINDASAMY Agalya, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　41-42　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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In the present study, we reported a theoretical study on the electronic and electrical properties for p-type transparent conducting metal oxide, Zn-doped In_2O_3 (IZO). The geometries of IZO were optimized using the density functional theory (DFT) method. Based on these optimized structures, the density of states, frontier molecular orbital contours, and electrical conductivity of the IZO were calculated by combining the tight-binding quantum chemical molecular dynamics program, "Colors" and Monte Carlo method. Comparing the electrical conductivity of IZO with that of its parent material, In_2O_3, it was found that the electrical conductivity increased significant when Zn-dopant was introduced to the In_2O_3. The higher electrical conductivity of IZO was considered to be attributed to the impurity state and the p-type conductivity.
Destruction Dynamics and Recrystallization Process of MgO Protecting Layer in Plasma Display Panel

KUBO Momoji, KIKUCHI Hiromi, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　51-52　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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Increment of stability of MgO protecting layer under the plasma condition is strongly demanded for the development of next-generation plasma display panel. Hence, in the present study, we employed our tight-binding quantum chemical molecular dynamics and molecular dynamics programs to investigate the destruction process of MgO protecting layer. We found that H_2O and CO_2 molecules adsorbed on the MgO surface prohibit the recrystalization of MgO protecting layer and lead to the formation of amorphous phase. We concluded that the mechanism of the degradation process of the MgO protecting layer and the effect of H_2O and CO_2 molecules on the destruction process were successfully clarified.
Development of Constraint Algorithm for Electron Number for Rare Earth Materials and Its Application to Tight-Binding Quantum Chemical Molecular Dynamics Calculations

ENDOU Akira, ONUMA Hiroaki, TSUBOI Hideyuki, KOYAMA Michihisa, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　49-50　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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To realize the improvement of performances of rare earth phosphors which are used in colors plasma display panels, a theoretical design of more effective rare earth phosphors based on the electronic and atomic levels is a critical issue. To this end, the development of a novel simulation method which is able to treat with realistic large-scale models is strongly desired. Such a large-scale model is also indispensable to consider the structural defects in rare earth phosphors. However, the conventional first-principles quantum chemical methods are impossible to apply to large-scale models due to its extremely expensive cost of computations. Hence, we developed a novel algorithm to give a constraint condition for the number of electrons occupying to molecular orbitals of rare earth phosphor systems and implemented it to our original accelerated quantum chemical molecular dynamics method.
Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells

GOVINDAMSAY Agalya, LV Chen, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hinomitsu, DELCARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　43-44　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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The effect of pH on the electronic and optical properties of black dye was simulated using TDDFT method. The blue shift in the absorption spectrum upon deprotonation, which was observed experimentally, was well reproduced by our calculation.
Development a New Quantum Chemistry Method for Theoretical Design of Rare Earth Phosphors and Application for Electronic Structure Calculation of Blue Phosphor BaMgAl_<10>O_<17>:Eu^<2+>

ONUMA Hiroaki, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, CALROS Del Carpio, MIYAMATO Akira

IEICE technical report　106　(277)　45-47　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We developed a new quantum chemistry method for 4f orbitals of rare earth element and calculated the electronic structure of blue phosphor BaMgAl_<10>O_<17>:Eu^<2+> (BAM). Electronic structures of the ideal crystal of BAM obtained by present study were in good agreement with those obtained by the density functional theory calculation and by experiment. We also calculated the electronic structure of oxygen defected model of BAM to investigate the effects on luminescence properties of BAM. It was suggested that oxygen defect near Eu atom and far Eu atom caused red-shift of luminescence color and decreasing of quantum efficiency, respectively.
Carrier Mobility Estimation of Anatase TiO_2 Using Accelerated Quantum Chemical Molecular Dynamics Method

OGIYA Kei, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　37-38　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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In this study, we calculated the carrier mobility of anatase TiO_2 using our original tight-binding quantum chemical molecular dynamics program. For the bulk model, the calculated electron mobility is larger than the hole mobility, which agreed with the experimental observation. The calculated electron mobility in [101] direction is the largest on the TiO_2(101) surface. We compared the carrier mobility for the bulk and (101) surface models and found that the carrier is easy to move along the surface.
Application of Electrical Conductivity Inference to the Evaluation of Electrical Conductivity of Electronic Devices and the Computation of Thermal Conductivity based on Wiedemann-Franz Law

TSUBOI Hideyuki, SUZUKI Hideto, OGIYA Kei, ARUNABIHIRAM Chutia, ZHU Zhigang, LV Chen, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　55-56　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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When developing nano-scale materials, information on their electrical and thermal conductivities at the quantum chemistry level is of the utmost relevance. Here we present the application of a novel electrical conductivity simulator based on the Monte Carlo method that uses outputs of tight-binding quantum chemical molecular dynamics to infer electrical conductivities of electronic devices materials as well as to evaluate the thermal conductivity based on Wiedemann-Franz Law.
Molecular Dynamics Simulation on the Growth and Properties of Diamond Like Carbon

SHIBATA Toshiaki, TAKAHASHI Shuko, MIURA Ryuji, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　106　(277)　53-54　2006/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers

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Classical molecular dynamics can be applied to large-scale calculation, however it cannot deal with the chemical reaction due to its theoretical limitation. To study the chemical reaction dynamics of large system, we have developed a classical molecular dynamics program with chemical reaction extension, which can stochastically deal with the bond formation and dissociation. This program was used to simulate the growth of diamond like carbon and we calculated the friction coefficient dependent on the difference of the structures.
Molecular Dynamics and Quantum Chemical Molecular Dynamics Approach to Design of MgO Protecting Layer in Plasma Display

KUBO Momoji, KIKUCHI Hiromi, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKADA Hiromitsu, DEL CARPIO Carlos A., KAJIYAMA Hiroshi, MIYAMOTO Akira

2006　1078-1079　2006/09/13
Development of New Calculation Method for Rare Earth Element and Large Scale Electronic Structure Calculation of Blue Phosphor BaMgAl_<10>O_<17>:Eu^<2+>

ONUMA Hiroaki, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKADA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., SELVAM Parasuraman, MIYAMOTO Akira

2006　1082-1083　2006/09/13
Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells

GOVINDASAMY Agalya, LV Chen, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKADA Hinomitsu, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

2006　748-749　2006/09/13
Theoretical Investigation of Electrical and Electronic Properties of Carbon Materials

CHUTIA Arunabhiram, ZHU Zhigang, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, DEL CARPIO Carlos A., SELVAM Parasuraman, MIYAMOTO Akira

2006　314-315　2006/09/13
Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

ZHU Zhigang, CHUTIA Arunabhiram, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., SELVAM Parasuraman, MIYAMOTO Akira

2006　426-427　2006/09/13
Development of A Combined Thermal Conductivity Prediction Simulator Including Conduction Electron and Lattice Vibration Effects

TSUBOI Hideyuki, ARUNABHIRUN Chutia, ZHU Zhigang, LV Chen, KOYAMA Michihisa, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

2006　730-731　2006/09/13
Theoretical Study on the Electronic and Structural Properties of p-Type Transparent Conducting Metal Oxides

LV Chen, WANG Xiaojing, GOVINDASAMY Agalya, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, TAKADA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., SELVAM Parasuraman, MIYAMOTO Akira

2006　720-721　2006/09/13
Development of Accelerated Large-Scale Electronic Structure Calculation Program for Designing of Rare Earth Phosphors

ENDOU Akira, ONUMA Hiroaki, LV Chen, GOVINDASAMY Agalya, TSUBOI Hideyuki, KOYAMA Michihisa, TAKABA Hiromitsu, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

2006　712-713　2006/09/13
産業革新のためのコンピュータ化学 : 現状と将来展望

宮本明, 坪井秀行, 古山通久, 遠藤明, 久保百司, Del Carpio Carlos A.

講演論文集　2006　(41)　1-6　2006/03/14
Publisher: 一般社団法人日本機械学会
Theoretical Investigation on the Syndiospecific Polymerization of Styrene by Group 3 (Sc and Y) Half-metallocene Catalysts

48　(2)　150-150　2006/03/10

ISSN： 0559-8958
三次元多孔質構造モデルの開発と固体酸化物燃料電池燃料極特性評価への応用

古山通久, 大串巧太郎, 服部達哉, 佐々木賢治, 坪井秀行, 遠藤明, 久保百司, DEL CARPIO Carlos A., 宮本明

触媒 = Catalysts & Catalysis　48　(2)　107-109　2006/03/10
Publisher: 触媒学会
ISSN： 0559-8958
低湿度雰囲気における液晶用ガラス基板表面への吸着水分量

高塚威, 永坂茂之, 古山通久, 遠藤明, 久保百司, 宮本明

応用物理学会学術講演会講演予稿集　67th　(2)　2006
41485 Amount of Adsorbed Water on Surface of Glass for High Temperature Poli-Silicon TFT in Low Humidity Environment

TAKATSUKA Takeshi, NAGASAKA Shigeyuki, GOHDO Masazumi, MIURA Kunio, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, MIYAMOTO Akira

Summaries of technical papers of Annual Meeting Architectural Institute of Japan. D-2, Environmental engineering II, Heat, moisture, thermal comfort, natural energy, air flow, ventilation, smoke exhaustion, computational fluid dynamics, indoor air quality heating, cooling and air-conditioning heat and cold sources, piping systems application of building services　987-988　2006
Publisher: Architectural Institute of Japan
ISSN： 1341-450X
日本再生のためのコンビナトリアル計算化学

久保百司, 坪井秀行, 古山通久, 遠藤明, 宮本明

ケミカルエンジニヤリング　51　130-138　2006
基礎講座：統合化計算化学手法による燃料電池材料設計第3回：SCF-Tight-Binding量子分子動力学法の基礎と固体高分子形燃料電池電極反応への応用

古山通久, 坪井秀行, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

燃料電池　5　(3)　104-108　2006
Publisher: 燃料電池開発情報センター
ISSN： 1346-6623
計算化学が拓く新しい材料－多分野での応用例と展望

古山通久, 坪井秀行, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

未来材料　6　(3)　8-15　2006
ものづくりのためのマルチスケール・マルチフィジックスコンビナトリアル計算化学

古山通久, 坪井秀行, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

材料マニュアル　23　20-25　2006
実践的マルチスケール計算化学のための3次元多孔質シミュレータの開発と応用

古山通久, 坪井秀行, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

材料マニュアル　23　26-30　2006
基礎講座：統合化計算化学手法による燃料電池材料設計第4回：電子状態を考慮した分子動力学法の基礎と燃料電池触媒反応現象解析への応用

徳増崇, 坪井秀行, 古山通久, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

燃料電池　5　(4)　111-116　2006
Publisher: 燃料電池開発情報センター
ISSN： 1346-6623
基礎講座：統合化計算化学手法による燃料電池材料設計第5回：SCF-Tight-Binding量子分子動力学法に基づく電気伝導特性・熱伝導特性の定量予測の基礎と応用

古山通久, 坪井秀行, 遠藤明, 高羽洋充, 久保百司, Carlos A. Del Carpio, 宮本明

燃料電池　6　(1)　114-118　2006
Publisher: 燃料電池開発情報センター
ISSN： 1346-6623
基礎講座：統合化計算化学手法による燃料電池材料設計第6回：三次元多孔質シミュレータに基づくマルチスケール計算化学への展開

古山通久, 服部達哉, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 久保百司, Carlos A. Del Carpio, 宮本明

燃料電池　6　(2)　151-154　2006
Publisher: 燃料電池開発情報センター
ISSN： 1346-6623
書評ナノシミュレーション技術ハンドブック

久保百司

まてりあ　45　914-914　2006
Investigation of the Electrical and Electronic Properties of Semiconductor Oxide Gas Sensors by Tight-Binding Quantum Calculations

ZHU Zhigang, CHUTIA Arunabhiram, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, DEL CARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　105　(318)　41-42　2005/10/07
Publisher: The Institute of Electronics, Information and Communication Engineers

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Zinc oxide and tin oxide typify a class of materials that can be developed as sensors for detecting various gases. We reported here theoretical studies on electronic structures and electrical conductivities of ZnO as well as SnO_2 by using our original tight-binding quantum chemical method. The calculated electronic structures for perfect zinc oxide and tin oxide are in good agreement with previous theoretical calculations and experimental results. The effect of different intrinsic and extrinsic dopants on the physical properties of these oxides was investigated. It was found that the calculated electrical conductivities are enhanced significantly due to the formation of defect level for the doped oxides. The importance of defects in these oxides can be demonstrated by our method.
Computational Analysis about Doping Process into Preamorphized Silicon Substrate by using Hybrid Quantum Chemical Molecular Dynamics Method

MASUDA Tsuyoshi, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　105　(318)　31-32　2005/10/07
Publisher: The Institute of Electronics, Information and Communication Engineers

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We successfully developed a hybrid tight-binding quantum chemical molecular dynamics program for investigating ion implantation process. We applied this program to boron implantation process into preamorphized silicon substrate. By using this hybrid program, atomic dynamics of implanted atom and amorphous Si atoms wer analyzed.
Theoretical simulation on the excited state properties : Effect of lanthanide ion dopant in yttrium oxide and yttrium oxy-sulphide

GOVINDASAMY Agalya, LV Chen, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, DELCARPIO Carlos A., KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　105　(318)　33-34　2005/10/07
Publisher: The Institute of Electronics, Information and Communication Engineers

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Recently, lanthanide ion doped yttrium oxide (Y_2O_3) compounds have been attracting attention in applications concerning opto-electronic materials such as laser devices and field-emission displays. Consequently study on the excited state of lanthanide ion doped yttrium oxide is of major significance. In the present work we report studies performed on the electronic excited states of pure, Eu^<3+> and Er^<3+> doped Y_2O_3 as well as Y_2O_2S clusters using time dependent density functional theory method to unveil the influence of lanthanide ion in yttrium oxide compounds.
Development of the Classical Molecular Dynamics Program that Implemented the Chemical Reaction Function

MIURA Ryuji, TSUBOI Hideyuki, KOYAMA Michihisa, ENDO Akira, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

IEICE technical report　105　(318)　27-29　2005/10/07
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have implemented a new function to change automatically the electric charge of every atom and potentials between atoms based on pre-established probability during a calculation, within a classical molecular dynamics calculation program, in order to carry out molecular simulation considering chemical reactions. We have developed an exclusive source code for every chemical reaction mechanism of interest. The probability of reaction depends on the distance between atoms. As a result, the new molecular dynamics simulation considering chemical reaction in large-scale systems has been enabled without decreasing computing speed. Furthermore, we have expanded this function to implement the proton conduction when there is a H^+ interchange between water molecules. Consequently, the molecular dynamics calculation for the proton conduction allows to calculate the ion conductivity that agree with experiment results.
Study on the Role of Oxygen Vacancies of Indium Tin Oxide by Density Functional Theory and Accelerated Quantum Chemical Molecular Dynamics Method

LV Chen, WANG Xiaojing, GOVINDASAMY Agalya, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　105　(318)　37-38　2005/10/07
Publisher: The Institute of Electronics, Information and Communication Engineers

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We report a theoretical study on the electronic structures and band structure of indium oxide (In_2O_3) and indium tin oxide (ITO) with and without oxygen vacancy. The geometries of indium oxide and ITO with and without oxygen vacancies were optimized using density functional theory under DMol^3 package. Based on these optimized structures, the electronic and optical properties of indium oxide and ITO with oxygen vacancy and without oxygen vacancy were calculated by using accelerated quantum chemical molecular dynamics program "Colors". Moreover, carrier concentration, mobility and electrical conductivity of indium oxide and ITO with oxygen vacancy are calculated by theoretical method at the first time.
Theoretical investigation on the electronic properties of conjugated double and triple bond linear carbon chains

CHUTIA Arunabhiram, ZHU Zhigang, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　105　(318)　39-40　2005/10/07
Publisher: The Institute of Electronics, Information and Communication Engineers

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We focus on the electronic properties of conjugated polymers with narrow HOMO-LUMO energy gaps to design polymers with higher electric conductivity. In this work we have performed a theoretical investigation the electronic properties of linear carbon chains with conjugated double and triple bonds. Relationship between energy gaps, electric conductivity and chain lengths is discussed.
Theoretical Investigation on Degradation Process of MgO Protecting Layer in Plasma Display and Design of New MgO Protecting Layer

KUBO Momoji, KIKUCHI Hiromi, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　105　(318)　35-36　2005/10/07
Publisher: The Institute of Electronics, Information and Communication Engineers

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Increment of stability of MgO protecting layer under the plasma condition is strongly demanded for the development of next-generation plasma display. Hence, in the present study, we employed our tight-binding quantum chemical molecular dynamics and molecular dynamics programs to investigate the degradation process of MgO protecting layer under the Xe irradiation condition. We found that the elucidation of the recrystalization process of MgO protecting layer is important in addition to its destruction process. Moreover, we pointed out that the different recrystalzation processes occur on the MgO(001), (011) and (111) surfaces.
Development of Novel Electric Conductivity Evaluation Method Based on Quantum Chemical Molecular Dynamics and Its Application to Materials for Silicon Devices

TSUBOI Hideyuki, ARUNABIHIRAM Chutia, ZHU Zhigang, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, DEL CARPIO Carlos A., MIYAMOTO Akira

Technical report of IEICE. SDM　105　(317)　7-8　2005/10/06
Publisher: The Institute of Electronics, Information and Communication Engineers

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In the development of nano-scale materials, particularly those including impurities, defects, surface and hetero interface, estimation of their electric conductivities based on quantum chemistry, provides extremely important information. Here we present a novel electric conductivity simulator based on the Monte Carlo method using output by the tight-binding quantum chemical molecular dynamics program. We have applied the developed method to the estimation of C, Si, Ge, and Sn, which show good agreement with experimental data. Moreover, we have investigated electric conductivity for Si surface.
A Theoretical Study : Effect of Eu and Er ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide

GOVINDASAMY Agalya, LV Chen, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, BROCLAWIK Ewa, MIYAMOTO Akira

2005　724-725　2005/09/13
A Theoretical Study on Influence of Oxygen Vacancies on the Electronic Properties of Indium Oxide and Indium Tin Oxide

LV Chen, WANG Xiaojing, GOVINDASAMY Agalya, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, BROCLAWIK Ewa, MIYAMOTO Akira

2005　726-727　2005/09/13
Theoretical Design of MgO Protecting Layer in Plasma Display by New Kinetic Monte Carlo Simulator

KUBO Momoji, KIKUCHI Hiromi, MASUDA Tsuyoshi, TSUBOI Hideyuki, KOYAMA Michihisa, ENDOU Akira, KAJIYAMA Hiroshi, MIYAMOTO Akira

2005　728-729　2005/09/13
Development of Electric Conductivity Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics

TSUBOI Hideyuki, SETOGAWA Hiroshi, KOYAMA Michihisa, ENDOU Akira, KUBO Momoji, BLOCLAWIK Ewa, MIYAMOTO Akira

2005　272-273　2005/09/13
各種担持貴金属触媒における貴金属安定性及び反応性に関する量子化学的検討

鄭昌鎬, 坪井秀行, 古山通久, 久保百司, 今村詮, 宮本明

触媒 = Catalysts & Catalysis　47　(2)　96-98　2005/03/01
Publisher: 触媒学会
ISSN： 0559-8958
量子分子動力学法に基づく化学機械研磨プロセスシミュレータの開発

久保百司, 坪井秀行, 古山通久, 宮本明

砥粒加工学会誌　49　366-369　2005
半導体プロセスにおける化学反応の電子・原子レベル制御－量子分子動力学法に基づくマルチフィジックスシミュレータの開発

久保百司, 坪井秀行, 古山通久, 宮本明

応用物理　74　(8)　1052-1059　2005
Publisher: 応用物理学会
ISSN： 0369-8009
基礎講座：統合化計算化学手法による燃料電池材料設計－第一回：分子動力学法の基礎と燃料電池への応用

古山通久, 坪井秀行, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

燃料電池　5　(1)　102-106　2005
基礎講座：統合化計算化学手法による燃料電池材料設計－第二回：量子化学計算の基礎と固体高分子形燃料電池電解質への応用

古山通久, 坪井秀行, 遠藤明, 久保百司, Carlos A. Del Carpio, 宮本明

燃料電池　5　(2)　107-112　2005
計算化学を活用したプラズマディスプレイ用保護膜の理論設計：ナノドット構造形成による性能向上の予測

久保百司, 坪井秀行, 古山通久, 宮本明

ナノ学会会報　4　(1)　31-37　2005
Publisher: ナノ学会
ISSN： 1347-8028
Elucidation of the Low energy Boron Implantation Dynamics by Hybrid Quantum Chemical Molecular Dynamics Method

SAGAWA Ai, SATO Miki, IGA Hideki, SASATA Katsumi, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, IMAMURA Akira, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　9-10　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers

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In order to realize the investigation of low energy B implantation process dynamics, we have developed "Hybrid-Colors" program, which is a hybrid program of an accelerated quantum chemical molecular dynamics program, "Colors", and a classical molecular dyanmics program, "New-Ryudo". By using the developed Hybrid-Colors program, we have successfully simulated the B implantation process dynamics using Si surface model with the thickness of 300 Å. We have proved that Hybrid-Colors program is an effective tool in the clarification of low energy B implantation dynamics.
Development of New Kinetic Monte Carlo Method for Large-Scale Dynamics Simulation under Electric Field Condition

KUBO Momoji, KUROKAWA Hitoshi, TSUBOI Hideyuki, KOYAMA Michihisa, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　11-12　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers

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We succeeded in the development of new kinetic Monte Carlo program for large-scale dynamics simulation under electric field condition. In the present study, we applied the above program to the theoretical design of MgO protecting layer in the plasma display in order to solve its destruction problem under the electric field condition. In detail, we predict that the MgO nano-dot structure with (111) orientation has the highest stability against the electric field. We also suggested that the grain boundary may increase the stability of the MgO(111) surface.
Accelerated Quantum Chemical Molecular Dynamics Study on the Properties of Organic Light-Emitting Diodes

LV Chen, WANG Xiaojing, GOVINDASAMY Agalya, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　31-32　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers

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We report a theoretical study on the electronic properties of the indium oxide (In_2O_3) and indium-tin oxide (ITO) by using our original accelerated quantum chemical molecular dynamics program "Colors", which can perform large-scale periodic model calculations with the same accuracy as first-principle method. The calculated band gap of the In_2O_3 is in good agreement with the experimental result. Moreover, the density of states analysis shows that the calculated electronic structure of In_2O_3 also agrees well with our first-principles calculations. The electronic structure of the ITO is well analyzed and discussed. Finally, we confirmed that our new methodology is very effective and accurate to investigate the electronic structures of materials related to organic light emitting diodes.
Tight-Binding Quantum Chemical Molecular Dynamics Study on Band Calculation of Large-Scale Silicon Model

TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　13-14　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers

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It was recently found that hole mobility of MOS-FET fabricated on Si (110) substrate is drastically improved compared to that of fabricated conventionally on Si (100) substrate. However the mechanism on electronic level is not understood yet. Since hole is considered to drift Si layer near interface with SiO_2, detailed understanding of the band structure of the Si layer near the interface is needed. In this study, large-scale simulation of Si band structure was investigated by tight-binding quantum chemical molecular dynamics program "Colors".
Atomistic and Electronic Investigation of Chemical Mechanical Polishing Process by Accelerated Quantum Chemical Molecular Dynamics Method

KOYAMA Michihisa, ARIVZHAGAN Rajendran, TSUBOI Hideyuki, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　33-34　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers

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In the processing of electronics devices, global planarization by chemical mechanical polishing (CMP) process is important. However, there has been no method to clarify the mechanism of CMP process on the atomic and the electronic levels so far. Authors have developed an accelerated quantum chemical molecular dynamics method to investigate its mechanism and clarified the mechanism for SiO_2 surface polishing by CeO_2 particle.
Quantum Chemical Study on Chemical Reactivity of Silicon Surface

CHIBA Keiko, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, NII Keiichi, TERAMOTO Akinobu, OHMI Tadahiro, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　21-22　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers

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Hydrogen termination on silicon surface has been used for surface stabilization. However, the chemical reactions occurring at the surface is still unclear, and information on atomic and electronic level is important for better silicon surface modification process. In this study, we investigated surface radical reactions on the silicon surface. Our results revealed that surface hydrogen could be easily dissociated by radical existence.
Preamorphization Process on Shallow Drain of Silicon Surface by Irradiating Low-Energy Si, Ge Atom

MASUDA Tsuyoshi, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　7-8　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We successfully developed a hybrid tight-binding quantum chemical molecular dynamics program for investigating ion implantation process. We applied this program for preamorphization process which suppress channeling tail. By using of this hybrid program, Si or Ge atom ,whose initial kinetic energy is 1.0 keV, was implanted into silicon substrate and preamorphization process was analyzed.
Excited State Study of Europium Oxide and Europium Sulphide using Quantum Chemical Method

AGALYA Govindasamy, LV Chen, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　104　(337)　29-30　2004/10/15
Publisher: The Institute of Electronics, Information and Communication Engineers

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In this study we mainly tackled the excited state study of europium oxide and europium sulphide using quantum chemical calculation in order to clarify the influence of europium ion in phosphors-based devices. Differential (self-consistent-field)-based density functional method was applied to study the excitation energies. Many possible electronic transitions were obtained by exciting the electrons from various high lying occupied molecular orbital levels to the lowest unoccupied molecular orbital. The density of state analysis was done to figure out the nature of the orbital overlap.
Depth Profile Prediction on Low Energy Boron Implantation Process by Tight-Binding Quantum Chemical Molecular Dynamics

TSUBOI Hideyuki, SAGAWA Ai, IGA Hideki, SASATA Katsumi, KOYAMA Michihisa, KUBO Momoji, YABUHARA Hidehiko, MIYAMOTO Akira

2004　478-479　2004/09/15
Theoretical Investigation of the Electronic Properties of PEDOT : PSS Conducting Polymer on Indium Tin Dioxide (ITO) Surface : an Accelerated Quantum Chemical Molecular Dynamics Method

LV Chen, WANG Xiaojing, GOVINDASAMY Agalya, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

2004　170-171　2004/09/15
Theoretical Study of Chemical Mechanical Polishing of SiO_2 Surface

RAJENDRAN Arivazhagan, TAKAHASHI Yasufumi, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

2004　472-473　2004/09/15
Quantum Chemical Molecular Dynamics Simulation of Boron Diffusion and Si Implantation into Silicon Surface

MASUDA Tsuyoshi, TSUBOI Hideyuki, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

2004　468-469　2004/09/15
Development of New Kinetic Monte Carlo Simulator for Theoretical Design of MgO Protecting Layer in Plasma Display

KUBO Momoji, MASUDA Tsuyoshi, TSUBOI Hideyuki, KOYAMA Michihisa, KAJIYAMA Hiroshi, MIYAMOTO Akira

2004　118-119　2004/09/15
Development of New Theoretical Chemistry Program for Large-scale Simulation of Catalyst Sintering Process and Its Application

KUBO Momoji, JUNG Changho, KUROKAWA Hitoshi, TSUBOI Hideyuki, KOYAMA Michihisa, MIYAMOTO Akira

Catalysts and Catalysis　46　(6)　486-488　2004/09/10
Publisher: 触媒学会
ISSN： 0559-8958
Density functional study of heteropolyoxometalate acid catalysed reaction : Reaction mechanism of dialkylether formation from alcohol

MUNAKATA Hiroaki, KUBO Momoji, MISONO Makoto, MIYAMOTO Akira

46　(2)　112-114　2004/03/10
Publisher: 触媒学会
ISSN： 0559-8958
Quantum chemical investigation of excited state and photo-induced catalysis

WANG Xiaojing, LV Chen, KOYAMA Michihisa, KUBO Momoji, MIYAMOTO Akira

46　(2)　161-163　2004/03/10
Publisher: 触媒学会
ISSN： 0559-8958
計算化学によるトライボロジーへの新しいアプローチ

大山高裕, 遠藤明, 久保百司, 宮本明

トライボロジスト　49　4-8　2004
量子分子動力学法に基づく化学反応対応型連成現象シミュレータの開発

久保百司, 古山通久, 宮本明

化学工業　55　(9)　663-671　2004
Publisher: 化学工業社
ISSN： 0451-2014
コンビナトリアル計算化学

久保百司, 古山通久, 宮本明

表面科学　25　690-698　2004

DOI： 10.1380/jsssj.25.690 　
Ziegler-Natta触媒の量子分子動力学計算

久保百司, 鐘慧峰, 坪井秀行, 古山通久, 宮本明

触媒　46　(8)　650-655　2004
Publisher: 触媒学会
ISSN： 0559-8958
Large-Scale Electronic Structure Calculations as investigated by Accelerated Quantum Chemical Molecular Dynamics Method

SASAKI Yumiko, UCHIDA Shouko, CHIBA Keiko, ENDOU Risa, SUGAWARA Kentaro, CHIDA Asako, MATSUURA Jun, IGA Hideaki, ISODA Naoyuki, SASATA Katsumi, YOKOSUKA Toshiyuki, ENDOU Akira, KUBO Momoji, IMAMURA Akira, MIYAMOTO Akira

Technical report of IEICE. SDM　103　(374)　1-3　2003/10/21
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Since the advancement of the modern integrated circuits requires the understanding of manufacturing processes on the semiconductor materials, computational chemistry approach has become more important in order tc analyze Si materials in the electronic and atomic levels. We have developed an novel accelerated quantum chemica molecular dynamics code "Colors", which can perform electronic structure calculations with employing the realistic large-scale simulation models. In this study, the electronic structure calculations for the Si semiconductor surfaces were conducted using our "Colors" code, in order to elucidate the electronic structures of Si surfaces with various sizes.
A Hydrogen Termination Process on Silicon Surface as investigated by Computational Chemistry

IGA Hideki, CHIBA Keiko, UCHIDA Shouko, SASAKI Yumiko, ENDOU Risa, SUGAWARA Kentaro, MATSUURA Jun, ISODA Naoyuki, SASATA Katsumi, YOKOSUKA Toshiyuki, ENDOU Akira, KUBO Momoji, IMAMURA Akira, NII Keiichi, TERAMOTO Akinobu, OHMI Tadahiro, MIYAMOTO Akira

Technical report of IEICE. SDM　103　(374)　5-7　2003/10/21
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have already succeeded in the development of a new accelerated quantum chemical molecular dynamics code "Colors", which is based on our original tight-binding approximation. It is more than 5,000 times faster than the regular first-principles molecular dynamics method. This program was applied to investigate a hydrogen termination process on silicon surface. The result clearly demonstrates that our code is very effective to simulate complicated surface reaction dynamics in the fabrication of silicon devices such as the hydrogen termination on silicon surface.
Computational Studies of Low Energy Boron Implantation on Silicon Surface

SASATA Katsumi, ENDOU Akira, KUBO Momoji, IMAMURA Akira, YABUHARA Hidehiko, KANOH Masaaki, MIYAMOTO Akira

Technical report of IEICE. SDM　103　(374)　41-43　2003/10/21
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Diminishmcnt of the microelectronic devices in the modern integrated circuits requires fabrication of ultra-shallow p+/n junctions for silicon CMOS devices. In order to realize boron doped p+ layers shallower than 50 nm, the implantation of boron at ultra low energies in crystalline silicon (< 1 kcV) is the major candidate. However, this process has some problems due to transient enhanced diffusion of boron and the particular difficulty in construction of very shallow boron doped layers. Therefore, detailed understanding of the phenomena at the surface during the low energy boron implantation process can facilitate the development of this technique. In order to analyze the surface reaction, computer simulation has been effective tool. Hence, we have recently succeeded in the development of an accelerated quantum chemical molecular dynamics program based on our original tight-binding theory. This program is much faster than the regular first-principles molecular dynamics approach. This program enables us to simulate the chemical reaction dynamics considering the electronic states on the large simulation model. In the present study, we applied the above new simulation software to the investigation of boron implantation processes into silicon.
Development of Accelerated Quantum Chemical Molecular Dynamics Method for the Dynamics Calculations under the Electric Fields and Its Application

KUBO Momoji, ISODA Naoyuki, SASATA Katusmi, KUROKAWA Hitoshi, EONDOU akira, IMAMURA Akira, MIYAMOTO Akira

Technical report of IEICE. SDM　103　(374)　39-40　2003/10/14
Publisher: The Institute of Electronics, Information and Communication Engineers

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We have already succeeded in the development of an accelerated quantum chemical molecular dynamics program based on our original tight-binding theory. It realizes 5000 times acceleration compared to regular first-principles molecular dynamics method. In the present study, we modified the above program in order to simulate the dynamics under the electric field condition. Moreover, we applied it to the design of MgO protecting layer for plasma display and succeeded in predicting new MgO protecting layer structure, which has high tolerance to electric fields.
Large-scale quantum chemical calculation on support effect of supported precious metal catalyst

JUNG Changho, ITO Yuki, ENDOU Akira, KUBO Momoji, IMAMURA Akira, MIYAMOTO Akira

45　(6)　542-544　2003/09/10
Publisher: 触媒学会
ISSN： 0559-8958
Development of novel Monte Carlo methods for material design of hydrogen-absorbing and-permeable alloys

KUROKAWA Hitoshi, ENDOU Akira, KUBO Momoji, ITOH Naotsugu, MIYAMOTO Akira

45　(2)　129-131　2003/03/10
Publisher: 触媒学会
ISSN： 0559-8958
分子シミュレーションによる分子状汚染物質の吸着挙動

高塚威, 神戸正純, 稲毛亮太, 三浦邦夫, 篠田克己, 遠藤明, 久保百司, 宮本明

応用物理学会学術講演会講演予稿集　64th　(2)　2003
Adsorption behavior of chemical contaminants by molecular simulation (Part4)-Collision speed onto Si wafer and adsorption-

高塚威, 稲毛亮太, 神戸正純, 三浦邦夫, 横須賀俊之, 草谷友規, 遠藤明, 久保百司, 宮本明

空気清浄とコンタミネーションコントロール研究大会予稿集　21st　2003
Adsorption behavior of chemical contaminants by molecular simulation (Part3)-The amount of adsorption of airborne molecular contaminants-

高塚威, 友成睦也, 神戸正純, 三浦邦夫, 瀬田秀行, 横須賀俊之, 高見誠一, 久保百司, 宮本明

新日本空調技術研究所技報　(9)　2003
Application of Accelerated Quantum Chemical Molecular Dynamics Method to the Electric and Electronics Engineering

Toshiyuki Yokosuka, Katsumi Sasata, Akira Endou, Momoji Kubo, Akira Miyamoto

IEEJ Transactions on Fundamentals and Materials　123　(2)　114-117　2003

DOI： 10.1541/ieejfms.123.114 　

ISSN： 1347-5533 0385-4205
材料設計におけるコンピュータの役割

篠田克己, 伊藤優基, 遠藤明, 久保百司, 宮本明

セラミックデータブック　31　59-62　2003
日本再生を目指した情報化学教育

久保百司, 遠藤明, 宮本明

CICSJ Bulletin　21　(3)　52-53　2003
Publisher: Division of Chemical Information and Computer Sciences The Chemical Society of Japan
DOI： 10.11546/cicsj.21.52 　

ISSN： 0913-3747

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Computational Studies of Plasma Reaction Dynamics on SiO_2 Surface

SASATA Katsumi, YOKOSUKA Toshiyuki, ENDOU Akira, KUBO Momoji, IMAMURA Akira, SHINMURA Tadashi, KANOH Masaaki, MIYAMOTO Akira

Technical report of IEICE. SDM　102　(416)　1-3　2002/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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We have already succeeded in the development of a new accelerated quantum chemical molecular dynamics program based on our original tight-binding theory. In the present study, the above program was employed to simulate the bombardment of energetic CF_2 radical onto SiO_2 surface. Atomic bond populations were analyzed in order to clarify the bond-breaking and bond-formation processes during the bombardment. The results indicate that the bombardment of CF_2 radical with higher kinetic energy led to Si-O bond-breaking and C-O or Si-F bond-formation. The simulation results are in good agreement with the experimental observations. Further, we also confirmed that our accelerated quantum chemical molecular dynamics program is very effective tool to clarify the chemical reaction dynamics during the plasma etching processes.
Band Structure Analysis of SiGe by Accelerated Quantum Chemical Molecular Dynamics Method

YOKOSUKA Toshiyuki, ISODA Naoyuki, SASATA Katsumi, KUSAGAYA Tomonori, MIURA Ryuji, ENDOU Akira, KUBO Momoji, IMAMURA Akira, YABUHARA Hidehiko, KANO Masaaki, MIYAMOTO Akira

Technical report of IEICE. SDM　102　(416)　25-26　2002/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers

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Telecommunications designs, whether wired optoelectric networks or wireless devices, need more speed with less power consumption. Transmission speeds have increased so much that neither silicon nor gallium arsenide are entirely satisfactory materials due to the physical constraints of their atomic composition. A lot of researchers are now working on chips made from new materials, such as silicon germanium (SiGe) and indium phosphide (InP). These materials can reply to the demands, and its needs will increase more and more. In this study, we performed band calculation for various Si_1-xGe_x using our original quantum chemical molecular dynamics method.
Study of Cu-CMP Process by Accelerated Quantum Chemical Molecular Dynamics Method

YOKOSUKA Toshiyuki, ISODA Naoyuki, SASATA Katsumi, KUSAGAYA Tomonori, MIURA Ryuji, ENDOU Akira, KUBO Momoji, IMAMURA Akira, MIYAMOTO Akira

Technical report of IEICE. SDM　102　(416)　5-7　2002/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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For the further advancement of the semiconductor device technology, the high and global planarization is requested. The chemical-mechanical polishing technology is one of the planarization technologies, and used widely in the electronics fields. Although a lot of experimental results related to the CMP processes have been accumulated, the details of CMP processes have not been clarified. Hence, the theoretical studies using computational chemistry are necessary to optimize various parameters and conditions of the CMP processes. In the present study, we investigated the dynamic behavior of the Cu-CMP process using our original accelerated quantum chemical molecular dynamics method.
Theoretical Studies of Electronic Conductivity of Semiconductor Materials

YOKOSUKA Toshiyuki, ISODA Naoyuki, SASATA Katsumi, KUSAGAYA Tomonori, MIURA Ryuji, ENDOU Akira, KUBO Momoji, IMAMURA Akira, YABUHARA Hidehiko, MAKINO Nobuaki, MIYAMOTO Akira

Technical report of IEICE. SDM　102　(416)　21-23　2002/10/22
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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TiN film has widely been employed as a diffusion barrier layer in semiconductor devices due to its excellent barrier properties. However, recent reports indicate the presence of impurities such as TiO and TiON on the surface, which greatly affect the performance of the devices. The effect of such impurities on the electronic conductivity is not yes understood clearly. In order to understand the influence of these impurity materials on the electronic conductivity of TiN, in this investigation, we performed a systematic study on the band structure of TiN, TiO and TiON by our newly developed accelerated quantum chemical molecular dynamics program "Colors ".
鼻薬の理論

久保百司, 関晃太郎, 鄭昌鎬, 草谷友規, 高見誠一, 今村詮, 宮本明

触媒　44　(6)　444-446　2002/09/10
Publisher: 触媒学会
ISSN： 0559-8958
高速化量子分子動力学法を用いた超・亜臨界場における化学反応の解明

鈴木愛, 亀井大輔, 草谷友規, 高見誠一, 久保百司, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　2O10　2002/07/03
トライボロジー現象解析のための新規プログラムの開発

亀井大輔, 周慧, 今野聖絵, 高見誠一, 久保百司, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　1O01　2002/07/03
電場下での電子状態ダイナミックスシミュレーションを可能とする高速化量子分子動力学法の開発

久保百司, 草谷友規, 高見誠一, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　1P02　2002/07/03
触媒設計のための「鼻薬の理論」構築

久保百司, 草谷友規, 高見誠一, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　1O03　2002/07/03
電極/電解液界面の大規模シミュレーションを可能とする高速化量子分子動力学法の開発

鈴木研, 宮内政幸, 牧野裕介, 中山拓, 草谷友規, 高見誠一, 久保百司, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　1O04　2002/07/03
高速化量子分子動力学法のプラズマ反応ダイナミクス解析への応用

篠田克己, 横須賀俊之, 黒川仁, 高見誠一, 久保百司, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　2O08　2002/07/03
金属、合金への水素吸蔵に関するシミュレーションのためのモンテカルロ計算プログラムの開発

黒川仁, 中山拓, 高橋睦, 高見誠一, 久保百司, 伊藤直次, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　2O01　2002/07/03
膜分離シミュレーション用プログラムの開発とゼオライト膜による気体分離への応用

小林泰則, 高見誠一, 久保百司, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　1O05　2002/07/03
光励起反応ダイナミクスの解明を可能とする高速化量子分子動力学プログラムの開発

草谷友規, 呂晨, 鈴木愛, 鈴木研, 高見誠一, 久保百司, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　2P21　2002/07/03
高速化量子分子動力学プログラム Colors の希土類への展開

伊藤優基, 羅一, 高見誠一, 久保百司, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　2P22　2002/07/03
CMPプロセス解析のための新規プログラムの開発

横須賀俊之, 篠田克己, 黒川仁, 高見誠一, 久保百司, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　1P23　2002/07/03
ナノ構造における電気伝導度の評価方法の提案

高見誠一, 黒川仁, 久保百司, 今村詮, 宮本明

日本コンピュータ化学会年会講演予稿集　2002　(1)　2P23　2002/07/03
高速化量子分子動力学プログラムの開発 (特集計算科学技術の活用)

鈴木研, 高見誠一, 久保百司

化学工業　53　(4)　274-280　2002/04
Publisher: 化学工業社
ISSN： 0451-2014
動的モンテカルロ法に基づく粒子の成長過程シミュレーション

高見誠一, 久保百司, 宮本明, 阿尻雅文

化学工学会秋季大会研究発表講演要旨集　35th　2002
Adsorption behavior of chemical contaminants by molecular simulation. (Part 3). The amount of adsorption of a airborne molecular contaminants.

高塚威, 友成睦也, 神戸正純, 三浦邦夫, 瀬田秀行, 横須賀俊之, 高見誠一, 久保百司, 宮本明

空気清浄とコンタミネーションコントロール研究大会予稿集　20th　2002
コンビナトリアル計算化学

鈴木研, 高見誠一, 久保百司, 宮本明

工業材料　50　118-119　2002
高速化量子分子動力学プログラムの開発

鈴木研, 高見誠一, 久保百司, 宮本明

化学工業　53　274-280　2002
コンビナトリアル計算化学

鈴木研, 高見誠一, 久保百司, 宮本明

有機合成化学協会誌　60　(5)　488-489　2002
Publisher: The Society of Synthetic Organic Chemistry, Japan
DOI： 10.5059/yukigoseikyokaishi.60.488 　

ISSN： 0037-9980
コンビナトリアル材料開発・高速計測の最前線

久保百司, 伊高健治

応用物理　71　746-747　2002
高速化量子分子動力学法による核生成、成長のシミュレーション

高見誠一, 横須賀俊之, 草谷友規, 鈴木研, 久保百司, 宮本明

粉体工学会誌　39　459-463　2002
分子シミュレーション工学

久保百司, 高見誠一, 宮本明

化学工学　66　(10)　644-645　2002

ISSN： 0375-9253
レアメタル分野の計算化学

伊藤優基, 黒川仁, 遠藤明, 久保百司, 宮本明

金属　72　1100-1104　2002
Ziegler-Natta触媒上でのプロピレン重合ダイナミクスの高速化量子分子動力学法による検討

久保百司, 安藤美奈子, 伊藤優基, 遠藤明, 今村詮, 宮本明

高分子加工　51　(12)　562-569　2002
Publisher: 高分子刊行会
ISSN： 0023-2564
新機能エレクトロニクス材料創製のための結晶成長シミュレータの開発とその応用

久保百司, 高見誠一, 宮本明

応用物理学会スクールＢテキスト「次世代材料用新薄膜作製技術の基礎と応用」　41-56　2002
計算化学を用いたナノ粒子の挙動解明

高見誠一, 横須賀俊之, 久保百司, 宮本明

粉砕　46　(46)　45-50　2002
Publisher: ホソカワ粉体技術研究所
ISSN： 0429-9051
Papers presented at the International Symposium on Zeolite and Microporous Crystals 2000 (ZMPC 2000) Sendai, Japan, 6-9 August 2000 - Preface

M Niwa, O Terasaki, K Kuroda, M Stocker

MICROPOROUS AND MESOPOROUS MATERIALS　48　(1-3)　IX-IX　2001/11

ISSN： 1387-1811
Theoretical Study of CMP Processes

YOKOSUKA Toshiyuki, SASATA Katsumi, KUROKAWA Hitoshi, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira, IMAMURA Akira

Technical report of IEICE. SDM　101　(350)　57-60　2001/10/09
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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For the further advancement of the semiconductor device technology, the high and global planarization is requested. The chemical-mechanical polishing technology is one of the planarization technologies, and used widely in the electronics fields. Although a lot of experimental results related to the CMP processes have been accumulated, the detailes of CMP processes have not been clarified. Hence, the theoretical studies using computational chemistry are necessary to optimize various parameters and conditions of the CMP processes. In the present study, we investigated the dynamic behavior of the CMP process using molecular dynamics method and hybrid quantum chemical molecular dynamics method.
Theoretical Study of Silicon Wafer Pollution

YOKOSUKA Toshiyuki, SETA Hideyuki, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira, TAKATSUKA Takeshi

Technical report of IEICE. SDM　101　(350)　35-37　2001/10/09
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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For the further advancement of the semiconductor device technology, the chemical contamination becomes very serious problem, since it is one of the most important factors for the incomplete production. The organic molecules, such as DBP, DOP and low molecular-weight cyclosiloxan, are most serious compounds for the chemical contaminations. These organic molecules adsorb strongly on the silicon wafer, although the concentration of the organic molecules are very low. In this study, we investigated the adsorption phenomena of the organic molecules on various silicon wafers, using molecular dynamics method.
The Analysis of Chlorine Plasma Etching Processes by Accelerated Quantum Chemical Molecular Dynamics

SASATA Katsumi, YOKOSUKA Toshiyuki, KUROKAWA Hitoshi, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira, IMAMURA Akira

Technical report of IEICE. SDM　101　(350)　69-71　2001/10/09
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Plasma-etching is one of the most important processes for the atomic-scale fabrication of the silicon devices. Since the dynamic behaviors of various ions and radical in the plasma are complicated and especially the interactions of the above species and substrates can not be measured. Hence, the analysis of the plasma etching processes by computer simulation has been expected to play an important role for the advancement of the plasma technologies. In the present study, we simulated the dynamic behaviors of the Cl_2^+ species on the Si surface by using our accelerated quantum chemical molecular dyanmics code.
Accelerated Quantum Molecular Dynamics Studies on Silicon Plasma Oxidation Process

KUROKAWA Hotoshi, SASATA Katsumi, TOKOSUKA Toshiyuki, SUZUKU Ken, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira, IMAMURA Akira

Technical report of IEICE. SDM　101　(350)　65-67　2001/10/09
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Scaling of semiconductor devices below sub-micron dimensions requires thinner silicon oxide films. However, high temperature processes such as thermal oxidation can cause severe degradation of device characteristics due to generation of lattice defects, diffusions of dopant and wrap in the silicon substrate. Thus, low-temperature and damage-free silicon oxidation techniques are highly required in various ultralarge-scale-integrated circuit(ULSI)processes. Then, much attention is paid to the plasma oxidation. The oxidation of silicon in an oxygen plasma enables us to prepare thin and high-quality films of silicon dioxide at temperatures down to room temperature in a clean vacuum environment. In this study, Accelerated Quantum molecular dynamics calculations of the plasma oxidation reaction process were carried out.
Development of Accelerated Quantum Chemical Calculation Program and Its Application to Silicon-based Materials

TAKAMI Seiichi, YOKOSUKA ToshiYuki, KUROKAWA Hitoshi, KUSAGAYA Tomonori, SUZUKI Ken, KUBO Momoji, MIYAMORO Akira, IMAMURA Akira

Technical report of IEICE. SDM　101　(350)　61-63　2001/10/09
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Recent integration of LSI devices requires the extensive shrinkage of feature size of silicon-based semiconductor. We believe that the development of simulators that can design and predict thin-film formation processes and electronic properties of semiconductor enables further integration and progress of silicon-based devices. In this presentation, we will discuss the development of faster and more reliable quantum chemical calculation program and its application to the both basic and complicated systems. We also show the application of out method to the growth processes of silicon-based materials.
Crystal Growth Simulation on Electronics Materials

KUBO Momoji, YOKOSUKA Toshiyuki, KUROKAWA Hitoshi, KUSAGAYA Tomonori, SUZUKI Ken, TAKAMI Seiichi, MIYAMOTO Akira, IMAMURA Akira

Technical report of IEICE. SDM　101　(350)　73-74　2001/10/09
Publisher: The Institute of Electronics, Information and Communication Engineers

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Recently, theoretical design of electronics materials by computational chemistry is strongly desired. However, previous computational chemistry is only applied to the materials of which structures are already known experimentally. We confirm that the prediction of completely new structures which have interesting physical properties by computational chemistry is essential for the advancement of nano-technology. Hence, we developed a crystal growth simulator which can predict new material structure.Since this program is based on our accelerated quantum chemical molecular dynamics theory, the chemical reactions during the crystal growth process can be simulated on large systems.
Atomistic Crystal Growth Process of Metal Oxide Electronics Materials : Theoretical Simulation Studies

KUBO Momoji, YOKOSUKA Toshiyuki, KUROKAWA Hitoshi, SUZUKI Ken, TAKAMI Seiichi, MIYAMOTO Akira, KAWASAKI Masashi, YOSHIMOTO Mamoru, KOINUMA Hideomi

2001　326-327　2001/09/25
Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes

YOKOSUKA Toshiyuki, KUROKAWA Hitoshi, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira, IMAMURA Akira

2001　424-425　2001/09/25
高速化量子分子動力学法の開発と大規模触媒系への応用

久保百司, 草谷友規, 黒川仁, 安藤美奈子, 鈴木研, 高見誠一, 宮本明, 今村詮

触媒　43　(6)　373-375　2001/09/10
Publisher: 触媒学会
ISSN： 0559-8958
計算化学が切り拓く新しい触媒学

高見誠一, 黒川仁, 坂原悟, 谷島健二, 久保百司, 宮本明, 今村詮

触媒　43　(2)　173-175　2001/03/10
Publisher: 触媒学会
ISSN： 0559-8958
Adsorption behavior of chemical contaminants by molecular simulation (Part 2)-Estimation of the amount of adsorption.

高塚威, 友成睦也, 神戸正純, 三浦邦夫, 瀬田秀行, 谷島健二, 高見誠一, 久保百司, 宮本明

空気清浄とコンタミネーションコントロール研究大会予稿集　19th　2001
コンビナトリアル計算化学

鈴木研, 高見誠一, 久保百司, 宮本明

機能材料　21　63-69　2001
研究活動におけるインターネット利用法

高見誠一, 久保百司, 宮本明

触媒　43　41-45　2001
分子シミュレーションの応用

黒川仁, 谷島健二, 鈴木研, 高見誠一, 久保百司, 宮本明

ケミカルエンジニヤリング　46　43-48　2001
コンピュータケミストリーによる新しい工学の推進

宮本明, 久保百司, 高見誠一

九葉会会報　66　24-24　2001
化学電池材料の分子設計

鈴木研, 高見誠一, 久保百司, 宮本明

ケミカルエンジニヤリング　46　436-442　2001
材料開発の世界を切り開く計算化学とその最新の成果

鈴木研, 高見誠一, 久保百司, 宮本明

工業材料　49　89-93　2001
コンピュータシミュレーションによる触媒材料設計

安藤美奈子, 鈴木研, 高見誠一, 久保百司, 宮本明

セラミックデータブック　29　39-42　2001
コンビナトリアルケミストリー－計算化学的手法との接点

鈴木研, 高見誠一, 久保百司, 宮本明

ペテロテック　24　801-805　2001
Molecular Orbital Calculations of Sulfur Doping Reactions in Diamond CVD

ZHOU Hui, YOKOI Yasuto, TAMURA Hiroyuki, SUGISAKO Kiyoshi, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira, IMAMURA Akira, N.-GAMO Mikka, ANDO Toshihiro

2000　440-441　2000/08/28
Computational Chemistry Study on Crystal Growth Process of InGaN/GaN

INABA Yusaku, ONOZU Takayuki, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira, IMAMURA Akira

2000　142-143　2000/08/28
触媒の設計 (高精度分子設計と新素材開発--機能化学の新展開をめざして) -- (分子設計から材料設計へ)

高羽洋充, 久保百司, 宮本明

季刊化学総説　(46)　204-211　2000
Publisher: 学会出版センタ-
ISSN： 1342-5722
コンピュータシミュレーションで見るナノスペースでの挙動

水上浩一, 小林泰則, 高見誠一, 久保百司, 宮本明

表面科学　21　32-38　2000

DOI： 10.1380/jsssj.21.32 　
分子シミュレーションによる複酸化物の表面・界面

久保百司, 高見誠一, 宮本明

表面科学　21　81-88　2000

DOI： 10.1380/jsssj.21.81 　
「特集続・材料をさぐる（触媒分野）」を企画するにあたって

久保百司

CICSJ Bulletin　18　6-7　2000
目で見る触媒、吸着剤の働き

谷島健二, 高見誠一, 久保百司, 宮本明

化学と教育　48　(2)　78-83　2000
Publisher: 公益社団法人日本化学会
DOI： 10.20665/kakyoshi.48.2_78 　

ISSN： 0386-2151
ダイオキシン分解反応に対する計算化学の展開

水上浩一, 鈴木愛, 寺石和夫, 高見誠一, 久保百司, 宮本明

JCPE Journal　12　(1)　3-12　2000
Publisher: Society of Computer Chemistry, Japan
DOI： 10.14827/jccj1999.12.3 　

ISSN： 1344-9826
化学工学へのコンビナトリアルケミストリーのインパクト

高見誠一, 久保百司, 宮本明

化学工学　64　281-282　2000
材料開発と計算化学

小野津崇之, 山田有場, 高見誠一, 久保百司, 宮本明

表面　38　(1)　20-29　2000
Publisher: 広信社
ISSN： 0367-648X
クラスターによる結晶成長プロセスの原子レベルダイナミックス

久保百司, 高見誠一, 宮本明

エアロゾル研究　15　(3)　220-225　2000
Publisher: Japan Association of Aerosol Science and Technology
DOI： 10.11203/jar.15.220 　

ISSN： 0912-2834
分子シミュレーション工学

宮本明, 高見誠一, 久保百司

化学工学　64　542-542　2000
ZMPC 2000シンポジウム報告

久保百司, 高見誠一, 宮本明

ゼオライト　17　(4)　171-174　2000
Publisher: ゼオライト学会
ISSN： 0918-7774
Report on the International Symposium on Zeolites and Microporous Crystals 2000 (ZMPC 2000)

Momoji Kubo, Seiichi Takami, Akira Miyamoto

Catal. Surveys Jpn.　4　171-174　2000
Tight-binding Molecular Dynamics Simulation on Silicon Plasma Oxidation

KUROKAWA Hitoshi, YAMADA Aruba, ENDOU Akira, TAKAMI Seiichi, KUBO Momoji, MIYAMOTO Akira

Technical report of IEICE. SDM　99　(340)　19-24　1999/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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According to the recently fabricated silicon device technology, the thickness of gate oxide has become only a few nanometers, So the effect of device characteristics resulted from the flatness of SiO_2/Si interface and the bonding state of the transition region can not be neglected. Recently total low-temperature process is taken into account in order to avoid mechanical stress caused by thermal-expansion-coefficient difference of Si, SiO_2 and interconnected metals. Plasma oxidation is a technique being used for growth insulator films on semiconductor surfaces at lower temperature than that used for thermal oxidation. In this study, we performed plasma oxidation simulation using tight-binding molecular dynamics, the oxygen species are emitted over the substrate and the structure of constructed SiO_2 film was discussed.
Theoretical Studies of Stress Properties of Silicon Oxide Layer

YAMADA Aruba, KUROKAWA Hitoshi, ENDOU Akira, TAKAMI Seiichi, KUBO Momoji, TERAISHI Kazuo, MIYAMOTO Akira

Technical report of IEICE. SDM　99　(340)　25-29　1999/09/28
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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According to the recently fabricated silicon device technology, the thickness of gate oxide has become ultra-thin and a high quality gate dielectric is required. Recently thermal oxidization at high temperature cause several problems, distortion of wafer, occurrence of thermal stress and redistribution of impurities. So it is paid more attention to the low temperature plasma oxidation using active species. Generally intrinsic stress due to oxidation of silicon surface is compressive stress caused by insertion of oxygen into Si-Si bonds. It is observed that compressive stress and tensile stress occurred several times at the initial stage of plasma oxidation with applying positive bias. In this study we calculated molecular mechanics to search the stress change at oxidation process.
環境触媒設計へのコンピューター利用 (高次機能触媒の設計--環境調和型触媒の開発を目指した新展開)

遠藤明, 久保百司, 宮本明

季刊化学総説　(41)　162-164　1999/07
Publisher: 学会出版センタ-
ISSN： 1342-5722
Combinatorial Computational Chemistry Approach for Catalysts Design

TAKAMI Seiichi, YAJIMA Kenji, SAKAHARA Satoru, TSURUYA Hirotaka, ENDOU Akira, OUMI Yasunori, KUBO Momoji, MIYAMOTO Akira

41　(2)　125-127　1999/03/10
Publisher: 触媒学会
ISSN： 0559-8958
NH₃ Adsorption on the Brønsted and Lewis Acid Sites of V₂O₅ (010): A Periodic Density Functional Study

Xilin Yin, Huanmei Han, Isao Gunji, Akira Endou, S. Salai, Cheettu Ammal, Momoji Kubo, Akira Miyamoto

J. Phys. Chem. B　103　(22)　4701-4706　1999

DOI： 10.1021/jp990363p 　

ISSN： 1089-5647
ゼオライト外表面の特異的なポテンシャル場と分子の動き

近江靖則, 水上浩一, 久保百司, 寺石和夫, 宮本明

触媒　41　(1)　20-24　1999
Publisher: 触媒学会
ISSN： 0559-8958
コンピュータ化学による環境保全・汚染物質の除去技術

水上浩一, 谷島健二, 久保百司, 宮本明

粉体工学会誌　36　(2)　121-129　1999
Publisher: 粉体工学会
DOI： 10.4164/sptj.36.121 　

ISSN： 0386-6157
計算化学によるデバイス材料の設計・製作支援

高見誠一, 久保百司, 宮本明

応用物理　68　(4)　411-414　1999
Publisher: 応用物理学会
DOI： 10.11470/oubutsu1932.68.411 　

ISSN： 0369-8009
計算化学による材料設計の新展開

鈴木研, 高見誠一, 久保百司, 宮本明

JCPE Newsletter　10　(4)　3-11　1999
複合機能材料の可視化と分子設計

宮本明, 久保百司, 高見誠一, 鈴木研

大学・高専研究機関の研究情報　9　44-45　1999
触媒設計はどこまで可能か

近江靖則, 久保百司, 宮本明

高分子　48　(5)　328-331　1999
Publisher: The Society of Polymer Science, Japan
DOI： 10.1295/kobunshi.48.328 　

ISSN： 0454-1138
コンビナトリアル計算化学

久保百司, 高見誠一, 宮本明

化学工業　50　71-75　1999
計算科学を用いた触媒研究

宮本明, 高見誠一, 久保百司

超精密　9　77-84　1999
分子動力学法を用いた触媒研究

小野津崇之, 近江靖則, 久保百司, 宮本明

化学工業　50　(6)　450-456　1999
Publisher: 化学工業社
ISSN： 0451-2014
Periodic first-principles calculations on the active site and mechanism of selective catalytic reduction of NO by ammonia on V_2O_5

YIN Xilin, HAN Huanmei, ENDOU Akira, KUBO Momoji, TERAISHI Kazuo, AMMAL Salai C., MIYAMOTO Akira

40　(6)　364-367　1998/09/10
Publisher: 触媒学会
ISSN： 0559-8958
Study on Surface Polarity of GaN by Density Functional Theory and Molecular Dynamics

ONOZU Takayuki, GUNJI Isao, MIURA Ryuji, AMMAL S. Salai Cheettu, KUBO Momoji, TERAISHI Kazuo, MIYAMOTO Akira, IYECHIKA Yasushi, MAEDA Takayoshi

1998　248-249　1998/09/07
Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface

YAMADA Aruba, ENDOU Akira, TAKABA Hiromitsu, TERAISHI Kazuo, AMMAL S. Salai Cheettu, KUBO Momoji, MIYAMOTO Akira, NAKAMURA Kazutaka G., KITAJIMA Masahiro

1998　494-495　1998/09/07
Quantum Chemical Study on the Interaction of NF3 with Si

ENDOU Akira, YAMADA Aruba, KUBO Momoji, TERAISHI Kazuo, AMMAL S. Salai Cheettu, MIYAMOTO Akira, KITAJIMA Masahiro, LITTLE Thomas W., OHUCHI Fumio S.

1998　498-499　1998/09/07
Molecular Dynamics Study of Inert Gas Irradiation Process on SiO_2 Surface

MIURA Ryuji, ONOZU Takayuki, KUBO Momoji, TERAISHI Kazuo, MIYAMOTO Akira, SAITO Yuji, KAIHARA Ryu, SEKINE Katsuyuki, HIRAYAMA Masaki, OHMI Tadahiro, AMMAL S. Salai Cheettu

Technical report of IEICE. SDM　98　(242)　13-19　1998/08/20
Publisher: The Institute of Electronics, Information and Communication Engineers

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Low-temperature Si oxidation is an important technology for the fabrication of the miniaturized semiconductor devices. Recently, inert gas ion irradiation process has attracted much attention as the solution for this subject. We have applied computational chemistry techniques, such as molecular dynamics (MD) and computer graphics (CG) to study the irradiation process of AR atom on amorphous-SiO_2 surface, and demonstrated the applicability of MD simulation and observed the activation process of amorphous-SiO_2 surface with Ar irradiation. We also observed that almost all the irradiation energy were conducted to the substrates after bombardment process.
Interaction between NF_3 and Si substrate : A Density Functional Study

ENDOU Akira, YAMADA Aruba, AMMAL S. Salai C., KUBO Momoji, TERAISHI Kazuo, MIYAMOTO Akira, KITAJIMA Masahiro, LITTLE Thomas W., OHUCHI Fumio S.

Technical report of IEICE. SDM　98　(242)　31-35　1998/08/20
Publisher: The Institute of Electronics, Information and Communication Engineers

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As a first step to understand the etching process of the Si substrate by NF_3, we carried out density functional quantum chemical calculations to investigate the interaction between NF_3 molecule and the silicon surface. The adsorption states of NF_x (x=1, 2) species and F atom on Si surface and the incorporated states of F atom at the interstitial sites of silicon lattice were studied. As a result, it was found that F atom can not be incorporated at the interstitial sites in the ground state. From experimental data, it is suggested that the change on F atom is relatively close to the neutral state. Our result showed that the negative charge on F atom in Si-N-F moiety was considerable small, which may correspond to experimental findings.
Tight-binding Molecular Dynamics Simulation on the Desorption Process of SiO Molecule during the Oxidation of Si Surface

YAMADA Aruba, ENDOU Akira, TAKABA Hiromitsu, TERAISHI Kazuo, KUBO Momoji, AMMAL S. Salai C., MIYAMOTO Akira, KITAJIMA Masahiro

Technical report of IEICE. SDM　98　(242)　27-30　1998/08/20
Publisher: The Institute of Electronics, Information and Communication Engineers

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In order to fabricate more integrated MOS devices, it is necessary to control oxidation reactions mof Si surface on an atomic level. It is well known that the oxidation reaction of Si surface greatly depends on the temperature and pressure. At the low temperature (T<900K) SiO_2 film is formed and the high temperature (T>900K) leads to SiO gas formation. Recently Kitajima et al. reported the vibrational and rotational distribution of desorbed SiO molecule from the Si surface and elucidated that SiO molecule desorbed at thermal equilibrium state. In this study we applied our tight-binding molecular dynamics code to investigate the dynamics of SiO desorption process from the Si surface.
Computational Study on the Potential Curve of Si Surface Oxidation

TERAISHI Kazuo, YAMADA Aruba, ENDOU Akira, GUNJI Isao, AMMAL S. S. C., KUBO Momoji, MIYAMOTO Akira, KITAJIMA Masahiro

Technical report of IEICE. SDM　98　(242)　21-25　1998/08/20
Publisher: The Institute of Electronics, Information and Communication Engineers

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For the purpose of establishing the growth model of oxide film within the thin regime, potential energy surface (PES) was calculated for the reactions at the initial oxidation of silicon surface. In particular, in order to take into account the effect of temperature, which is an important process parameter, umbrella sampling technique was employed to obtained the PES of (1) the oxidation of complete hydrogen-terminated surface, (2) the hydrogen desorption followed by the oxidation at the H-defect site, and (3) the oxidation of partially oxidized site. The activation energies for the oxidation and the hydrogen desorption of H-terminated surface are nearly equal, and both are considered to occur competitively. Meanwhile, the activation energy for the oxidation of partially oxidized site is lower than them, and the oxidation will dominate over the H desorption by preoxidation, by which low-temperature and atomically-controlled oxidation process may be realized.
分子動力学法を用いた触媒研究

高羽洋充, 近江靖則, 久保百司, 寺石和夫, 宮本明

触媒　40　148-153　1998
分子シミュレーション工学

宮本明, 寺石和夫, 久保百司

化学工学　62　514-514　1998
計算科学によるコンビナトリアル薄膜成長の設計

久保百司, 寺石和夫, 宮本明

現代化学　332　(332)　51-55　1998
Publisher: 東京化学同人
ISSN： 0386-961X
ケイ酸塩鉱物へのコンピュータケミストリーの応用

近江靖則, 久保百司, 寺石和夫, 宮本明

スメクタイト　8　20-27　1998
固体触媒シミュレーション技術の現状とメタン活性化への応用

鶴谷浩隆, 植田裕介, 遠藤明, 近江靖則, 久保百司, 寺石和夫, S. C. Ammal, 宮本明

資源と環境　7　181-195　1998
気体分離膜開発支援のための新規モンテカルロ手法の開発

小林泰則, 高羽洋充, 水上浩一, 近江靖則, 久保百司, 寺石和夫, 宮本明

ケミカルエンジニヤリング　43　(8)　616-621　1998
Publisher: 化学工業社
ISSN： 0387-1037
Molecular Dynamics Study of Gas_3 Permeation in Porous Inorganlc Membranes

TAKABA Hiromitsu, MIZUKAMI Koichi, OUMI Yasunori, CHATTERJEE Abhijit, KUBO Momoji, MIYAMOTO Akira

39　(6)　436-439　1997/09/10
Publisher: 触媒学会
ISSN： 0559-8958
触媒設計のための仮想環境

高羽洋充, 三浦隆治, 水上浩一, 久保百司, 宮本明

日本シミュレーション学会誌　16　11-19　1997
表面化学の最近の進展

田村宏之, 三浦隆治, 高羽洋充, 久保百司, 宮本明

トライボロジスト　42　689-694　1997
触媒設計と材料設計学

高羽洋充, 久保百司, 宮本明

FINE CERAMICS REPORT　15　80-84　1997
計算化学によるゼオライト研究の新展開

近江靖則, 叶木朝則, 高羽洋充, 久保百司, 宮本明

ゼオライト　14　145-152　1997

DOI： 10.20731/zeoraito.14.4.145 　
材料設計のための計算化学システムの開発と応用

近江靖則, 三浦隆治, 高羽洋充, 久保百司, 寺石和夫, 宮本明

大阪大学大型計算機センターニュース　27　(3)　11-18　1997
Computational Chemical Investigation of the Interaction between Precious Metals - NOx Molecules

ENDOU Akira, OUMI Yasunori, STIRLING Andras, KUBO Momoji, MIYAMOTO Akira

38　(6)　454-457　1996/09/10
Publisher: 触媒学会
ISSN： 0559-8958
Al reflow behavior under noble gas irradiaton investigated by molecular dynamics meyhod

YAMAUCHI Ryo, KUBO Momoji, STIRLING Andras, MIYAMOTO Akira, OHMI Tadahiro

IEICE technical report. Electron devices　96　(18)　105-110　1996/04/25
Publisher: The Institute of Electronics, Information and Communication Engineers

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Aluminum reflow behavior under noble gas irradiation was investigated by molecular dynamics method and computer graphics. It was theoretically revealed that in the case when the irradiation energy was low noble gas atoms did not attached within the via-hole even after the occurrence of the collision on the upper surface of the substrate. On the other hand, when the irradiation energy was high, the collision of the noble gas atoms simultaneously occured on both the upper substrate surface and the via-hole. Furthermore it was confirmed that the noble gas irradiation would be an effective technique in order to achieve the low temperature process, taking account for our previous results. Also it could be noted that the displacement of Si atoms as well as O atoms composing the insulator increased with the irradiation energy.
Development of Molecular Dynamics Calculation Software with Virtual Reality and its Application to the Dynamics of Crystal Growth Processes

MIURA Ryuji, YAMAUCHI Ryo, KUBO Momoji, MIYAMOTO Akira

IEICE technical report. Electron devices　96　(18)　97-104　1996/04/25
Publisher: The Institute of Electronics, Information and Communication Engineers

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Recently, the computer chemistry has been developing rapidly and it become essential tool in research and development. However, there are much less software for inorganic materials as opposed to the organic materials. Additionally, most of other software have some problems such as the limitation of the computer platforms. Furthermore, Virtual Reality (VR) has been attracting much attention nowadays. If this technique is applied to computer chemistry, it would provide further help in the detailed understanding. We therefore have developed new computer chemistry software, RYUGA, RYUKI and RYUDO for molecular dynamics calculation and applied these software to describe the growing process of silicon crystal.
Periodic density functional calculations on Si surface

STIRLING Andras, ENDOU Akira, YAMAUCHI Ryo, KUBO Momoji, MIYAMOTO Akira, OHMI Tadahiro

IEICE technical report. Electron devices　96　(18)　83-90　1996/04/25
Publisher: The Institute of Electronics, Information and Communication Engineers

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Periodic density functional calculations have been carried out on H-, F-, and partially H and F-terminated Si (100) surfaces. Structural and electronic properties are calculated and presented along with comparison with available experimental data. Comparison of the properties of the different surfaces indicates important chemical changes for the terminating hydrogen atoms due to interactions with the terminating fluorine atoms on the mixed surface. The results are discussed in terms of possible chemical reactions.
Quantum chemical study for the formation and desorption processes of SiO molecule in the silicon surface oxidation reaction

ENDOU Akira, YAMAUCHI Ryo, KUBO Momoji, STIRLING Andras, MIYAMOTO Akira, NAKAMURA Kazutaka, KITAJIMA Masahiro

IEICE technical report. Electron devices　96　(18)　67-73　1996/04/25
Publisher: The Institute of Electronics, Information and Communication Engineers

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SiO molecule formation during the oxidation of a Si(111) surface has been described by using density functional method. Two chemical adsorption states of a oxygen atom on a Si surface (on-top adsorption state and bridging adsorption state) were considered to study the stable state of a SiO molecule. As a result, in was found that the bridging adsorption state were more stable. Furthermore, the desorption routes of a SiO molecule was investigated by using two models. Energetically a plateau region was confirmed in the SiO desorption model in which SiO located perpendicular to a bulk Si plane. This result might support the experimental results which suggest that a freely rotation of desorbing SiO can occur.
原子・分子を見る・つかむ

宮本明, 久保百司

化学工学　60　(1)　33-34　1996

ISSN： 0375-9253
触媒設計のための新規分子計算プログラムの開発

久保百司

触媒　38　360-361　1996
シアニン色素のフッソテニオライトへの包接

藤田武敏, 井伊伸夫, 近江靖則, 山田谷導幸, 久保百司, 宮本明

粘土科学　35　(3)　139-139　1995/12/28
Publisher: 日本粘土学会
ISSN： 0470-6455
Dynamics of Metal Clusters and Surfaces using Embedded-atom Molecular Dynamics Method

KATAGIRI Masahiko, YAMAUCHI Ryo, MIYAMOTO Akira, LI Y. S., NEWSAM J. M.

37　(6)　446-449　1995/09/10
Publisher: 触媒学会
ISSN： 0559-8958
Software development for 3-dimensional dynamic visualization of molecular simulation

MIURA Ryuji, YAMANO Hideo, OUMI Yasunori, KUBO Momoji, MIYAMOTO Akira

37　(2)　196-196　1995/03/10

ISSN： 0559-8958
膜透過の分子シミュレ－ション

宮本明, 高羽洋充, 長谷川賢, 片桐昌彦, 久保百司

膜　20　(2)　126-134　1995
Publisher: THE MEMBRANE SOCIETY OF JAPAN
DOI： 10.5360/membrane.20.126 　

ISSN： 0385-1036

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The separation process of various molecules in inorganic membranes was investigated by using molecular dynamics, quantum chemical calculation, and computer graphics. It was indicated that an inorganic membrane with the high selective affinity to CO₂ molecules is effective and efficient to separate CO₂ molecules from the industrial exhaust gas even at high temperatures. The affinity of various membranes to CO₂ and N₂ molecules was quantitatively evaluated by quantum chemical calculations. The separation mechanism of water and various alcohol, such as methanol, ethanol, 1-propanol, and 2-propanol, in zeolite membranes was suggested. Moreover, the applicability of carbon nanotubes for the separation of organic molecules, such as 2, 6-dimetyl naphthalene and 2, 7-dimetyl naphthalene was also demonstrated.
分子動力学シミュレ－ションについて

久保百司, 三浦隆治, 高羽洋充, 片桐昌彦, 宮本明

ケミカルエンジニヤリング　40　111-115　1995
固体触媒反応におけるコンピュータ化学

近江靖則, 姫井浩明, 遠藤明, 山内亮, 三浦隆治, 久保百司, Ewa Broclawik, 宮本明

日本エネルギー学会誌　74　373-377　1995
分子グラフィックス

久保百司, 山田谷導幸, 三浦隆治, 姫井浩明, 宮本明

CICSJ Bulletin　13　15-18　1995
超臨界抽出過程の分子シミュレーション

宮本明, 高羽洋充, 久保百司, Rajappan Vetrivel

分離技術　24　264-266　1994/10
CGによる超臨界抽出過程の視覚化と分子シミュレーション

宮本明, 高羽洋充, 片桐昌彦, 久保百司, Rajappan Vetrivel

化学工学　58　676-678　1994/06
The Role of Nanostructural Chemistry in the Design of Solid Catalysts

Rajappan VETRIVEL, Ryo YAMAUCHI, Masahiko KATAGIRI, Momoji KUBO, Akira MIYAMOTO, Department of Molecular Chemistry and Engineering Faculty of Engineering Tohoku University, Department of Molecular Chemistry and Engineering Faculty of Engineering Tohoku University, Department of Molecular Chemistry and Engineering Faculty of Engineering Tohoku University, Department of Molecular Chemistry and Engineering Faculty of Engineering Tohoku University, Department of Molecular Chemistry and Engineering Faculty of Engineering Tohoku University

39　(1)　85-89　1994/03/25

ISSN： 0040-8808
分子動力学法とコンピュータグラフィックスの触媒研究への応用

片桐昌彦, 久保百司, 宮本明

触媒　36　(1)　50-56　1994/01
Publisher: 触媒学会
ISSN： 0559-8958
触媒

宮本明, 久保百司

ぶんせき　814-816　1993/10
コンピュ-タ-グラフィックスと分子動力学法による固体触媒の研究〔英文〕

宮本明, 久保百司

石油学会誌　36　(4)　p282-290　1993/07
Publisher: 石油学会
ISSN： 0582-4664
金属酸化物表面のエピタキシャル成長過程の分子シミュレーション

宮本明, 高羽洋充, 久保百司

化学工学　57　291-292　1993/05
コンピュータケミストリーを通してみた触媒像

宮本明, 久保百司

応用物理　62　(4)　352-359　1993/04
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/oubutsu1932.62.352 　

ISSN： 0369-8009
分子挙動シミュレーション

宮本明, 久保百司, 香川公司, 松葉勝彦, 乾智行

分離技術　22　127-129　1992/10
触媒開発とコンピュータシミュレーション

宮本明, 久保百司

ペテロテック　15　922-926　1992/08

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Books and Other Publications 44

全固体電池の界面抵抗低減と作製プロセス、評価技術

尾澤伸樹、永井賢吾、宮崎成正、大谷優介、久保百司

技術情報協会　2020/03
高分子材料のトライボロジー制御

上原周一、大谷優介、久保百司

技術情報協会　2020/01
トライボロジー総覧2020

久保百司

新樹社　2019/11
トライボロジー総覧2020

田邉匡生, 山口健, 久保百司

新樹社　2019/11
数値解析と表面分析によるトライボロジーの解明と制御

大谷優介, 久保百司

テクノシステム　2018/03
表面・界面技術ハンドブック

伊藤寿, 桑原卓哉, 樋口祐次, 尾澤伸樹, 久保百司

エヌ・ティー・エス　2016/04
触媒便覧

久保百司, 宮本明

2008/12
ラボレベル：研究初期で必要となる発光素子・発光デバイス開発のための基礎技術・装置・測定、評価法

遠藤明, 芹澤和実, 大沼宏彰, 菊地宏美, 鈴木愛, 古山通久, 坪井秀行, 畠山望, 高羽洋充, Carlos A. Del Carpio, 久保百司, 梶山博司, 篠田傅, 宮本明

情報機構　2008/03
メタン高度化学変換技術集成

久保百司, 服部達哉, 鈴木愛, 古山通久, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, Carlos A. Del Carpio, 宮本明

シーエムシー出版　2008/01
プラズマディスプレイ材料技術の最前線

遠藤明, 大沼宏彰, 菊地宏美, 坪井秀行, 古山通久, 畠山望, 高羽洋充, 久保百司, Carlos Del Carpio, 梶山博司, 篠田傅, 宮本明

シーエムシー出版　2007/10
表面物性工学ハンドブック第2版

久保百司, 古山通久, 宮本明

丸善　2007/01
化学工学における分子シミュレーションの活用－基礎と応用－

古山通久, 坪井秀行, 遠藤明, 高羽洋充, 久保百司, Carlos A. Del Carpio, 宮本明

分離技術会　2006/11
表面・界面工学大系下巻応用編

久保百司, 古山通久, 宮本明

テクノシステム　2005/11
自動車用電気二重層キャパシタとリチウムイオン二次電池の高エネルギー密度化・高出力化技術

久保百司, 鈴木研, 坪井秀行, 古山通久, 宮本明

技術情報協会　2005/03
コンビナトリアルテクノロジー－明日を開く’もの作り’の新世界

久保百司, 宮本明

丸善　2004/08
新訂版表面科学の基礎と応用

久保百司, 高見誠一, 宮本明

日本表面科学会　2004/06
触媒技術の動向と展望2004

久保百司, 宮本明

触媒学会　2004/04
ナノテクノロジー大事典

遠藤明, 久保百司, 宮本明

工業調査会　2003/12
Combinatorial Materials Synthesis

Rodion Belosludov, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Marcel Dekker Inc.　2003/09
先端化学シリーズI 有機金属／キラル／触媒／高分子

宮本明, 久保百司

丸善　2003/07
先端化学シリーズV 海洋天然物／錯体／コンビナトリアル／全合成

久保百司, 宮本明

丸善　2003/07
次世代エレクトロニクス材料用新薄膜作製技術

久保百司, 高見誠一, 宮本明

シーエムシー出版　2003/05
超臨界流体のすべて

亀井大輔, 高見誠一, 久保百司, 宮本明

テクノシステム　2002/10
21世紀の化学の潮流を探る17 コンビナトリアルサイエンスが拓く創造の世界

久保百司, 宮本明

日本化学会　2002/09
コンビナトリアルサイエンスの新展開

鈴木研, 高見誠一, 久保百司, 宮本明

シーエムシー出版　2002/03
21世紀の化学の潮流を探る4 触媒化学－科学と技術の夢と挑戦

宮本明, 久保百司

日本化学会　2002/03
環境触媒ハンドブック

鈴木愛, 水上浩一, 高見誠一, 久保百司, 宮本明

エヌ・ティー・エス社　2001/11
界面ハンドブック

植田裕介, 高見誠一, 久保百司, 宮本明

エヌ・ティー・エス社　2001/09
触媒技術の動向と展望2001

久保百司, 高見誠一, 宮本明

触媒学会　2001/04
季刊化学総説46 高精度分子設計と新素材開発

高羽洋充, 久保百司, 宮本明

日本化学会　2000/06
季刊化学総説41 高次機能触媒の設計

遠藤明, 久保百司, 宮本明

日本化学会　1999/07
膜工学の新しい挑戦－1998

水上浩一, 高羽洋充, 小林泰則, 近江靖則, 高見誠一, 久保百司, 宮本明

化学工学会　1999/05
Adsorption and Its Applications in Industry and Environmental Protection, Vol II: Applications in Environmental Protection

Rajappan Vetrivel, Ramesh C. Deka, Suresh B. Waghmode, Subramanian Sivasanker, Koichi Mizukami, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Elsevier Science B. V.　1999/04
環境触媒-実際と展望-

久保百司, 宮本明

共立出版　1997/03
高純度化技術体系第２巻

宮本明, 久保百司

フジテクノシステム　1997/02
膜技術の動向と将来展望

水上浩一, 高羽洋充, 近江靖則, 久保百司, 寺石和夫, Abhijit Chatterjee, 宮本明

化学工学会　1997
原子・分子で理解する固体表面現象

小宮山政晴, 森誠之, 宮本明, 久保百司

培風館　1996/07
Molecular Electrostatic Potentials: Concepts and Applications

Rajappan Vetrivel, Ramesh C. Deka, Abhijit Chatterjee, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

Elsevier Science B. V.　1996/04
Adsorption on New and Modified Inorganic Sorbents

Rajappan Vetrivel, Hiromitsu Takaba, Masahiko Katagiri, Momoji Kubo, Akira Miyamoto

Elsevier Science B. V.　1996/04
高機能ゼオライトの合成と応用

久保百司, 宮本明

シーエムシー社　1995/12
触媒工学

宮本明, 片桐昌彦, Ewa Broclawik, 久保百司

化学工学会　1995/11
膜工学の新しい挑戦－1994

高羽洋充, 片桐昌彦, 久保百司, Rajappan Vetrivel, 宮本明

化学工学会　1994/02
超臨界流体の工学的利用と溶媒特性の分子論的解明

高羽洋充, 久保百司, 宮本明

化学工学会　1993/02
機能性表面の解析と設計

宮本明, 久保百司, 服部敬宙, 松葉勝彦, 河村雄行, 乾智行

化学工学会　1991/03

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Presentations 367

Neural Network Molecular Dynamics Simulations on Synthesis Process of MoS2 Thin Films from Molybdenum Ditiocarbamate Molecules International-presentation Invited

Momoji Kubo

The 42th International Conference of Photopolymer Science and Technology　2025/06/26
Neural Network Molecular Dynamics Simulations on Chemical-Reaction-Induced Fracture and Wear Processes International-presentation Invited

Momoji Kubo

The 11th General Conference of the Asian Consortium on Computational Materials Science　2025/06/02
スーパーコンピュータを活用したダイヤモンドライクカーボンによる超低摩擦・超低摩耗実現のための計算科学シミュレーション Invited

久保百司

第83回CVD研究会・高機能トライボ表面プロセス部会第26回例会　2025/05/09
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2025/03/31
Large-Scale Molecular Dynamics Simulations on Chemical-Reaction-Induced Fracture and Wear Processes at Solid-Liquid Interface International-presentation Invited

Momoji Kubo

Joint March & April Meeting: Global Physics Summit 2025　2025/03/19
大規模反応分子動力学法による構造材料の腐食・摩耗シミュレーション

久保百司

2024年度スーパーコンピュータ「富岳」成果創出加速プログラムDDCoMS公開シンポジウム/計算物質科学人材育成コンソーシアム次世代研究者セミナー　2025/03/07
課題概要と体制

久保百司

2024年度スーパーコンピュータ「富岳」成果創出加速プログラムDDCoMS公開シンポジウム/計算物質科学人材育成コンソーシアム次世代研究者セミナー　2025/03/07
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2025/02/27
マテリアルズインフォマティクスの主幹となる計算科学シミュレーション技術 Invited

久保百司

技術情報協会セミナー　2025/02/19
ニューラルネットワーク分子動力学法を活用したMoDTCとZnDTPからの潤滑膜形成メカニズム Invited

久保百司

トライボロジー学会先端講座「AI時代のナノトライボロジーシミュレーション技術」　2025/02/03
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2025/01/24
＜マテリアルズインフォマティクスの実現に不可欠な＞計算科学シミュレーション技術：基礎と材料設計の実例 Invited

久保百司

情報機構セミナー　2025/01/17
スーパーコンピュータMASAMUNE-IMRを活用したトライボ化学反応のスケール協奏現象シミュレーション Invited

久保百司

2024年度第2回トライボケミストリー研究会　2025/01/14
Large-Scale Molecular Dynamics Simulations on Wear and Fracture Processes of Concentrated Polymer Brushes Using Supercomputer MASAMUNE-IMR International-presentation Invited

Momoji Kubo

12th Singapore International Chemistry Conference　2024/12/11
マテリアルズインフォマティクスの基礎を支える計算科学シミュレーション技術 Invited

久保百司

AndTechセミナー　2024/11/13
Concerted Phenomena on Chemical Reactions at Nano-Scale and Mechanics at Meso-Scale in Friction and Wear Processes Revealed by Large-Scale Molecular Dynamics Simulations International-presentation Invited

Momoji Kubo

11th Congress of International Society of Theoretical Chemical Physics　2024/10/16
スーパーコンピュータMASAMUNE-IMRを活用した有機修飾ナノ粒子の凝集・分散メカニズム解明への計算科学シミュレーション Invited

久保百司

化学工学会第55回秋季大会　2024/09/11
＜マテリアルズインフォマティクスの実現に不可欠な＞計算科学シミュレーション技術：基礎と材料設計の実例 Invited

久保百司

情報機構セミナー　2024/09/06
マテリアルズインフォマティクスの主幹となる計算科学シミュレーション技術 Invited

久保百司

技術情報協会セミナー　2024/08/02
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2024/07/26
マテリアルズインフォマティクスの基礎を支える計算科学シミュレーション技術 Invited

久保百司

AndTechセミナー　2024/06/28
Atomistic Mechanism of Chemical Vapor Deposition Process by Tight-Binding Quantum Chemical Molecular Dynamics Simulations International-presentation Invited

Momoji Kubo

The 41th International Conference of Photopolymer Science and Technology　2024/06/27
マテリアルズインフォマティクスの基礎技術となる計算科学シミュレーション～計算科学シミュレーション技術の基礎から応用まで材料設計の事例を交えて～ Invited

久保百司

TH企画セミナー　2024/06/05
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2024/05/17
計算物質科学スーパーコンピュータ共用事業報告

久保百司

2023年度スーパーコンピュータ「富岳」成果創出加速プログラムDDCoMS公開シンポジウム/計算物質科学人材育成コンソーシアム次世代研究者セミナー/計算物質科学スーパーコンピュータ共用事業報告会　2024/03/27
極限環境対応構造材料拠点における計算材料科学とデータ駆動型研究

久保百司

2023年度スーパーコンピュータ「富岳」成果創出加速プログラムDDCoMS公開シンポジウム/計算物質科学人材育成コンソーシアム次世代研究者セミナー/計算物質科学スーパーコンピュータ共用事業報告会　2024/03/27
スーパーコンピュータ「富岳」成果創出加速プログラムDDCoMS 課題概要と体制

久保百司

2023年度スーパーコンピュータ「富岳」成果創出加速プログラムDDCoMS公開シンポジウム/計算物質科学人材育成コンソーシアム次世代研究者セミナー/計算物質科学スーパーコンピュータ共用事業報告会　2024/03/27
マテリアルズインフォマティクスの基礎を支える計算科学シミュレーション技術 Invited

久保百司

AndTechセミナー　2024/03/22
ニューラルネットワーク分子動力学ソフトウェアの開発とハイエントロピー合金への応用

久保百司

「富岳」物理化学課題＋燃料電池課題合同公開シンポジウム　2024/02/29
Recent Advancement of Tribology Simulation: Neural Network Potential Molecular Dynamics International-presentation Invited

Momoji Kubo

KTH-Tohoku University Workshop in Luleå　2024/02/19
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2024/02/09
＜マテリアルズインフォマティクスの実現に不可欠な＞計算科学シミュレーション技術：基礎と材料設計の実例 Invited

久保百司

情報機構セミナー　2024/01/26
マテリアルズインフォマティクスの主幹となる計算科学シミュレーション技術 Invited

久保百司

技術情報協会セミナー　2024/01/18
Large-Scale Molecular Dynamic Simulations on Concerted Phenomena of Chemical Reactions and Mechanics in Tribology Processes International-presentation

Momoji Kubo

MRM2023/IUMRS-ICA2023　2023/12/15
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2023/11/17
スーパーコンピュータを活用した有機修飾ナノ粒子の凝集・分散シミュレーション Invited

久保百司

プロセスサイエンスコンソーシアム総会　2023/10/27
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2023/10/20
スーパーコンピュータによる大規模シミュレーションにより何が新たな研究対象となりうるのか？

久保百司

DDCoMS-PCoMS-RISME セミナー 2023 第1回　2023/10/17
計算材料科学が主導するデータ駆動型研究手法の開発とマテリアル革新 Invited

久保百司

第16回材料系ワークショップ　2023/10/03
Atomistic Tribology Simulation: Recent Advancement and Future Direction International-presentation Invited

Momoji Kubo

9th International Tribology Conference, Fukuoka 2023　2023/09/30
スーパーコンピュータが実現する燃料電池における「触媒元素の設計」から「触媒層構造の設計」へのパラダイムシフト Invited

久保百司

電気化学会燃料電池研究会第160回セミナー　2023/09/26
スーパーコンピュータを活用した金属材料の腐食・摩耗現象の反応分子動力学シミュレーション Invited

久保百司

金属学会2023年秋期講演大会　2023/09/20
マテリアルズインフォマティクスの基礎技術となる計算科学シミュレーション～計算科学シミュレーション技術の基礎から応用まで材料設計の事例を交えて～ Invited

久保百司

TH企画セミナーセンター　2023/09/01
Multi-Physics Simulations of Flow, Friction, and Reactions in Solid/Liquid Interface International-presentation Invited

Momoji Kubo

10th International Congress on Industrial and Applied Mathematics　2023/08/24
スーパーコンピュータを活用した力学と化学反応の協奏現象シミュレーション Invited

久保百司

計算科学と情報学を用いた材料開発の新展開-2023　2023/08/23
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2023/08/04
Supercomputer “MASAMUNE-IMR” Gives Paradigm Shifts on Solid Oxide Fuel Cell Simulations International-presentation Invited

Momoji Kubo

26th International Annual Symposium on Computational Science and Engineering　2023/07/21
Super-Large-Scale Molecular Dynamics Simulations on Chemical Reaction Dynamics and Nano-Mechanics by Supercomputer “MASAMUNE-IMR” International-presentation Invited

Momoji Kubo

Seminar of Multi-Scale and Multi-Physics Computational Simulation Approach in Various Fields of Engineering　2023/07/17
Large-Scale Molecular Dynamics Simulations on Concerted Processes of Chemical Reactions at Nano-Scale and Mechanics at Meso-Scale in Friction Interfaces International-presentation Invited

Momoji Kubo

Joint USA-European Symposium on “Extreme-Scale Simulations, Machine Learning, and Neutron & X-Ray Scattering for Quantum Materials"　2023/07/12
Molecular Dynamics Simulations for Revealing Concerted Phenomena of Chemical Reactions and Mechanical Actions in Chemical Mechanical Polishing Processes International-presentation Invited

Momoji Kubo

2023/06/30
Atomistic Tribology Simulation – Present and Future Direction International-presentation Invited

Momoji Kubo

Mini-Symposium on Simulations of Interfaces and Ionic Materials　2023/06/19
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2023/06/13
化学機械研磨プロセスにおける計算科学シミュレーションを用いた理論設計～最近の計算科学シミュレーションは化学反応と力学作用が複雑に絡み合った化学機械研磨プロセスをどこまで理論的に設計することができるようになったか～ Invited

久保百司

技術情報協会セミナー　2023/06/09
マテリアルズインフォマティクスの主幹となる計算科学シミュレーション技術 Invited

久保百司

技術情報協会セミナー　2023/03/17
CVDプロセスと摩耗プロセスの全原子分子動力学シミュレーション Invited

久保百司

化学工学会反応工学部会CVD反応分科会第37回シンポジウム「CVDと薄膜の計算科学」　2023/03/13
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2023/03/07
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2023/02/17
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2023/02/10
マテリアルズインフォマティクスの基礎技術となる計算科学シミュレーション～計算科学シミュレーション技術の基礎から応用まで材料設計の事例を交えて～ Invited

久保百司

TH企画セミナーセンター　2023/02/06
「ナノ粒子表面と溶媒の相互作用はどこまで理解できたか」―粗視化分子動力学シミュレーションからのアプローチ Invited

久保百司

nano tech 2023　2023/02/01
マテリアルズインフォマティクスの基盤となる計算材料科学シミュレーションへの取組 Invited

久保百司

表面・界面技術セミナー「グリーンイノベーションシンポジウム”かけ算の技術と地域活性化”」　2023/01/31
＜マテリアルズインフォマティクスの実現に不可欠な＞計算科学シミュレーション技術：基礎と材料設計の実例 Invited

久保百司

情報機構セミナー　2023/01/20
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2022/12/22
自動車用材料の理論設計のためのスーパーコンピュータを活用した超大規模反応分子動力学シミュレーション Invited

材料MBRコンソーシアム勉強会　2022/11/02
Large-Scale Molecular Dynamics Simulations on Chemical and Mechanical Wear Processes of Solid Lubricants International-presentation Invited

Momoji Kubo

10th International Conference on Multiscale Materials Modeling　2022/10/03
計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2022/09/28
スーパーコンピュータを活用した超大規模計算が実現する材料設計のパラダイムシフト Invited

久保百司

日本無機薬品協会第36回技術講演会　2022/09/21
リチウムイオン電池のための計算科学と安全性評価・劣化診断へのシミュレーション活用技術 Invited

久保百司

日本テクノセンターセミナー　2022/09/15
＜マテリアルズインフォマティクスの根幹を担う＞計算科学シミュレーション技術の基礎と材料設計事例 Invited

久保百司

情報機構セミナー　2022/09/09
Large-Scale Molecular Dynamics Simulations by Supercomputer Gives Paradigm Shifts on Theoretical Research on Tribology International-presentation Invited

Momoji Kubo

2022 JSME-IIP/ASME-ISPS Joint Conference on Micromechatronics for Information and Precision Equipment　2022/08/29
Atomistic Dynamics and Mechanism of SiO2 Plasma Etching Processes: Tight-Binding Quantum Chemical Molecular Dynamics Simulations International-presentation Invited

Momoji Kubo

The 39th International Conference of Photopolymer Science and Technology　2022/06/30
超大規模計算によるトライボロジーにおける「スケール協奏現象」の理解と制御 Invited

久保百司

第2回CRESTナノ力学研究会　2022/06/25
マテリアルズインフォマティクスの主幹となる計算科学シミュレーション技術 Invited

久保百司

技術情報協会セミナー　2022/06/17
トライボ協奏反応の分子動力学シミュレーション Invited

久保百司

第53回トライボロジーフォーラム研究会　2022/06/14
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2022/06/10
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2022/05/26
マテリアルズインフォマティクスの基礎を支える計算科学シミュレーション技術 Invited

久保百司

AndTechセミナー　2022/03/31
Large-Scale Molecular Dynamics Simulations on Chemical-Reaction-Induced Wear Processes of Diamond-like Carbon Films International-presentation Invited

Momoji Kubo

2nd International Conference on Materials Genome　2022/03/25
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2022/03/18
＜マテリアルズインフォマティクスの根幹を担う＞計算科学シミュレーション技術の基礎と材料設計事例 Invited

久保百司

情報機構セミナー　2022/01/21
スーパーコンピュータを活用した超大規模並列計算による材料設計のパラダイムシフト Invited

久保百司

CURIEセミナー　2021/12/17
計算物質科学分野におけるコミュニティ形成と人材育成 Invited

久保百司

データ創出・活用型マテリアル研究開発プロジェクト極限環境対応構造材料研究拠点ワークショップ　2021/11/29
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2021/11/26
プラズマ半導体プロセスの量子分子動力学シミュレーション Invited

久保百司

日本学術振興会プラズマ材料科学第153委員会第153回研究会「プラズマプロセスにおける表面科学を理解する」　2021/11/16
超大規模計算によるパラダイムシフト Invited

久保百司

BIOVIA User Conference　2021/11/10
Supercomputer “MASAMUNE-IMR” Gives Paradigm Shifts on Atomistic Wear, Corrosion, and Cracking Simulations International-presentation Invited

Momoji Kubo

The 5th Symposium for The Core Research Cluster for Materials Science and Spintronics, and the 4th Symposium on International Joint Graduate Program in Materials Science　2021/10/26
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2021/09/30
MIの基礎となる計算科学シミュレーション技術 Invited

久保百司

情報機構セミナー　2021/09/09
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2021/09/03
燃料電池開発におけるシミュレーションの進化 Invited

久保百司

第5回FC-Cubicオープンシンポジウム　2021/08/20
計算科学 Invited

久保百司

第91回金属材料研究所夏期講習会　2021/08/02
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2021/07/30
マテリアルズインフォマティクスの基礎を支える計算科学シミュレーション技術 Invited

久保百司

AndTechセミナー　2021/07/20
Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Atomistic Mechanism of Plasma Etching Processes International-presentation Invited

Momoji Kubo

The 38th International Conference of Photopolymer Science and Technology　2021/06/15
Superlarge-Scale Molecular Dynamics Simulations on Wear, Corrosion, and Cracking Mechanisms International-presentation Invited

Momoji Kubo

24th International Annual Symposium on Computational Science and Engineering　2021/04/28
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2021/04/16
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2021/03/16
＜マテリアルズインフォマティクスの根幹を担う＞計算科学シミュレーション技術の基礎と材料設計事例 Invited

久保百司

情報機構セミナー　2021/03/05
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2021/02/26
Introduction of Supercomputer “MASAMUNE-IMR” and Its Application to Superlarge-Scale Simulations on Materials Degradation and Fracture Processes International-presentation Invited

Momoji Kubo

21st International Union of Materials Research Societies International Conference in ASIA (IUMRS-ICA 2020)　2021/02/24
計算科学シミュレーションによる低摩擦・低摩耗の理論的設計 Invited

久保百司

産学官連携推進グリーンテクノロジーイノベーション研究会　2021/02/05
計算科学シミュレーションによるハイエントロピー合金の応力腐食割れ現象の解明と材料設計 Invited

久保百司

日本鉄鋼協会・日本金属学会関西支部鉄鋼プロセス研究会・材料化学研究会令和2年度合同講演会　2020/12/15
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2020/12/10
スーパーコンピュータ”MASAMUNE-IMR”を活用した大規模シミュレーションによるパラダイムシフト Invited

久保百司

第30回日本MRS年次大会　2020/12/09
ナノバブルを活用した化学機械研磨シミュレーション Invited

久保百司

砥粒加工学会次世代固定砥粒加工プロセス専門委員会第94回研究会　2020/12/04
マテリアルズインフォマティクスの中心的役割を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

トリケップスセミナー　2020/11/24
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2020/11/10
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2020/09/18
ハイエントロピー合金における応力腐食割れの反応分子動力学シミュレーション Invited

久保百司

日本金属学会2020年秋期講演大会　2020/09/17
＜マテリアルズインフォマティクスの根幹を担う＞計算科学シミュレーション技術の基礎と材料設計事例 Invited

久保百司

情報機構セミナー　2020/09/11
スーパーコンピュータMASAMUNE-IMRを活用した計算科学シミュレーション Invited

久保百司

第１回東北大学材料科学ウェビナー　2020/09/07
マテリアルズインフォマティクスの基盤となる、「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2020/09/04
マテリアルズインフォマティクスの主幹となる計算科学シミュレーション技術 Invited

久保百司

技術情報協会セミナー　2020/08/24
計算科学シミュレーションによる材料設計の応用例の紹介 Invited

久保百司

MaSC第9回技術交流会 ”Real Exchange”　2020/08/19
マテリアルズインフォマティクスの基盤となる「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2020/06/22
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2020/05/19
マテリアルズインフォマティクスの主軸を担う計算科学シミュレーション技術の基礎と材料設計への応用 Invited

久保百司

Ｒ＆Ｄ支援センターセミナー　2020/05/15
＜マテリアルズインフォマティクスの根幹を担う＞計算科学シミュレーション技術の基礎と材料設計事例 Invited

久保百司

情報機構セミナー　2020/03/12
亀裂先端の化学反応・亀裂生成・腐食・変形の大規模分子動力学シミュレーション

久保百司

第9回材料系ワークショップ～「富岳」で飛躍へ！計算データの価値　2020/02/17
萌芽的課題「基礎科学の挑戦－複合・マルチスケール問題を通した極限の探求」

久保百司

第9回材料系ワークショップ～「富岳」で飛躍へ！計算データの価値～　2020/02/17
マテリアルズインフォマティクスの基盤となる「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2020/01/20
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2020/01/17
トライボロジープロセスのマルチフィジックス・マルチスケール計算科学シミュレーション Invited

久保百司

第48回薄膜・表面基礎講座（2019）　2019/11/15
Superlarge-Scale Molecular Dynamics Simulations on Stress Corrosion Cracking International-presentation Invited

Momoji Kubo

International Conference on Materials Service Performance in Nuclear Powerplant　2019/10/29
Large-Scale Molecular Dynamics Simulations on Wear Processes International-presentation Invited

Momoji Kubo

Tohoku University and Shanghai University Jointed Symposium on Materials Research　2019/10/28
PCoMS 次世代研究者育成事業報告

久保百司

PCoMSシンポジウム＆計算物質科学スーパーコンピュータ共用事業報告会 2019　2019/10/24
化学反応が誘起する材料劣化・摩耗・破壊の大規模分子動力学シミュレーション Invited

久保百司

触媒・電池元素戦略研究拠点第15回公開シンポジウム　2019/10/07
Molecular Dynamics Simulations on Friction and Wear Mechanism of Polymer Brush International-presentation

Momoji Kubo

International Tribology Conference Sendai 2019　2019/09/19
Superlarge-Scale Molecular Dynamics Simulations on Chemical-Reactions-Induced Wear and Destruction Processes of Materials International-presentation

Momoji Kubo

Tribochemistry Hakodate 2019　2019/09/14
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2019/08/07
亀裂先端の化学反応・亀裂生成・腐食・変形を扱える大規模シミュレーションコードの開発

久保百司

第３回ポスト「京」萌芽的課題「基礎科学の挑戦」・「極限マテリアル」合同公開シンポジウム　2019/08/01
サブ課題Ａ「破壊とカタストロフィ」の進捗と体制

久保百司

第３回ポスト「京」萌芽的課題「基礎科学の挑戦」・「極限マテリアル」合同公開シンポジウム　2019/08/01
化学反応を考慮した大規模分子動力学法による応力腐食割れシミュレーション

久保百司

ポスト「京」重点課題(7)サブ課題E「高信頼性構造材料」・萌芽的課題基礎科学の挑戦A「破壊とカタストロフィ」第三回合同研究会　2019/07/31
マテリアルズインフォマティクスの基盤となる「計算科学シミュレーション技術」 Invited

久保百司

サイエンス＆テクノロジーセミナー　2019/07/26
Introduction of New Supercomputer “MASAMUNE-IMR” and Its Application to Superlarge-Scale Molecular Dynamics Simulation on Material Fracture and Wear International-presentation Invited

Momoji Kubo

The 10th International Conference of the Asian Consortium on Computational Materials Science　2019/07/24
量子分子動力学法を活用した半導体プロセスシミュレーション Invited

久保百司

日本学術振興会第69委員会7月期研究会　2019/07/16
スーパーコンピュータを活用した超大規模トライボケミカル反応シミュレーション Invited

久保百司

東北大学先端自動車トライボロジー材料研究講座研究見学会　2019/07/02
マテリアルズインフォマティクスの主幹となる計算科学シミュレーション技術 Invited

久保百司

技術情報協会セミナー　2019/06/03
マテリアルズインフォマティクスの中核をなす計算科学シミュレーション技術 Invited

久保百司

シーエムシーリサーチセミナー　2019/05/24
ポスト「京」萌芽的課題「基礎科学の挑戦―複合・マルチスケール問題を通した極限の探求」 Invited

久保百司

ナノ学会第17回大会　2019/05/09
Supercomputer Post-K Project “Challenge of Basic Science” in Japan and It’s Recent Outcomes of Tribo-Wear Dynamics Induced by Chemical Reactions International-presentation Invited

Momoji Kubo

2019 Materials Research Society Spring Meeting　2019/04/25
Self-sustained Superlubricity of Glycerol in a Steel/ta-C Contact International-presentation

Momoji Kubo

ELyT Workshop 2019　2019/03/10
＜マテリアルズインフォマティクスの根幹を担う＞計算科学シミュレーション技術の基礎と応用 Invited

情報機構セミナー　2019/03/07
焼結現象のマルチスケール計算科学シミュレーション Invited

日本学術振興会先進セラミックス124委員会第156回研究会　2019/02/27
Multi-Physics Simulation for Material Design by Supercomputer Invited

久保百司

第34回コンピューテーショナル・マテリアルズ・デザインワークショップ　2019/02/22
Molecular Dynamics Simulations on Tribochemical Reaction Dynamics for Super-low Friction and Wear Materials International-presentation

Momoji Kubo

Fusion Research for Sustainable Society, Tohoku　2019/02/21
Development of Quantum Chemical and Reactive Molecular Dynamics Simulators for Super-Low Friction and Super-Low Wear International-presentation

CREST International Symposium on Optimization of Running-in for Low Friction Nano-interface　2019/02/18
マルチフィジックス・マルチスケールシミュレーションの材料設計・プロセス設計への応用と今後の展望 Invited

ナノ材料シミュレーションセミナー～古典分子動力学、量子化学計算、第一原理計算、GUI～　2019/01/24
Introduction of Our New Supercomputing System MASAMUNE-IMR and Its Application to Stress Corrosion Cracking Process of Metals under Water Environment International-presentation

Momoji Kubo

TU-USTB Joint Lab 3rd Workshop　2019/01/14
Multi-Physics Simulations on Materials Design by Superlarge-Scale Molecular Dynamics Method Invited

シミュレーションによる「自然科学における階層と全体」研究会　2019/01/11
Quantum Chemical Molecular Dynamics Simulations on Growth, Etching, and Polishing Process of Electronics Materials International-presentation Invited

Momoji Kubo

Lectures at the State Key Laboratory for Manufacturing System Engineering, School of Mechanical Engineering, Xi'an Jiaotong University　2018/11/25
新スーパーコンピューティングシステム“MASAMUNE-IMR”のトライボロジー研究への応用 Invited

久保百司

2018年度第1回トライボケミストリー研究会　2018/10/03
界面や閉じ込め液体における化学反応のマルチフィジックス分子動力学シミュレーション Invited

久保百司

日本分析化学会第67年会　2018/09/12
マテリアルインフォマティクス・計算科学を活用した材料設計とその応用事例 Invited

久保百司

日本テクノセンターセミナー　2018/07/10
トライボケミカル反応の計算科学シミュレーション Invited

久保百司

トライボロジー会議2018春　2018/05/21
計算科学の基礎と材料設計への応用 Invited

久保百司

技術情報協会セミナー　2018/04/27
量子分子動力学法に基づくCVD成長シミュレータの開発と応用 Invited

久保百司

日本学術振興会透明酸化物光・電子材料第166委員会第79回研究会　2018/04/20
研究開発現場のためのマルチフィジックス計算科学シミュレーション技術～実際の適用例とその成果、今後の課題と可能性～ Invited

久保百司

情報機構セミナー　2018/03/13
燃料電池、太陽電池、自動車用二次電池、触媒、高分子、トライボロジー、エレクトロニクス、合成、加工、研磨、応力腐食、劣化などに広く役立つ計算科学の基礎と材料設計への応用 Invited

久保百司

トリケップスセミナー　2018/02/21
Supercomputer Post-K Project “Challenge of Basic Science - Exploring Extremes through Multi-Physics and Multi-Scale Simulations” International-presentation Invited

Momoji Kubo

The 12th General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)　2017/12/17
Multi-Physics and Multi-Chemistry Simulations on Friction and Wear Processes of Diamond-Like Carbon Films International-presentation Invited

Momoji Kubo

2017 International Conference on Functional Carbons　2017/11/01
Supercomputer Post-K Project in Japan for Exploring Extremes through Multi-Physics and Multi-Scale Simulations International-presentation Invited

Momoji Kubo

MATHIAS 2017 Seminar　2017/10/25
産学連携に活用する計算科学と材料設計！－マルチフィジックス・マルチスケールシミュレーション Invited

久保百司

第７回化学フェスタ　2017/10/17
Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics of Diamond-Like Carbon and Molybdenum Dithiocarbamate International-presentation Invited

Momoji Kubo

6th World Tribology Congress　2017/09/17
電子・原子レベルの化学機械研磨プロセスシミュレーションと砥粒・スラリー設計への応用 Invited

久保百司

精密加工研究会第96回例会　2017/08/25
Supercomputer Post-K Project “Challenge of Basic Science - Exploring Extremes through Multi-Physics and Multi-Scale Simulations” International-presentation Invited

Momoji Kubo

The 9h Conference of the Asian Consortium on Computational Materials Science　2017/08/08
燃料電池/水素貯蔵/太陽電池/自動車用二次電池におけるマルチスケール/マルチフィジックス計算科学シミュレーション技術と材料開発への応用 Invited

久保百司

トリケップスセミナー　2017/07/24
Molecular Dynamics Simulation on Crystal Growth Processes International-presentation Invited

Momoji Kubo

Nonlinear Partial Differential Equations for Future Applications　2017/07/17
スーパーコンピュータを活用した大規模シンタリングシミュレーション Invited

久保百司

粉体粉末冶金協会平成29年度春季大会　2017/05/31
ポスト「京」基礎科学の挑戦プロジェクトとトライボロジーシミュレーションへの展開 Invited

久保百司

トライボロジー会議2017春　2017/05/15
Supercomputer Post-K Project: Challenge of Basic Science – Exploring Extremes through Multi-Physics and Multi-Scale Simulations International-presentation Invited

Momoji Kubo

The 25th Anniversary Meeting of APAM (Asia-Pacific Academy of Materials)　2017/04/09
現場を見据えたマルチフィジックス計算科学シミュレーション技術～実際の適用例とその成果、今後の課題と可能性～ Invited

久保百司

情報機構セミナー　2017/03/17
マテリアルズインフォーマティクスのための計算化学と材料設計 Invited

久保百司

日本電子材料技術協会セミナー　2017/02/03
Large-Scale Molecular Dynamics Simulations on Degradation and Fracture Processes International-presentation Invited

The 11th Anniversary General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)　2016/12/19
「ポスト「京」萌芽的課題紹介」基礎科学の挑戦－複合・マルチスケール問題を通した極限の探求 Invited

第2回CDMSI(ポスト「京」重点課題(7）)シンポジウム　2016/12/06
ポスト「京」萌芽的課題「基礎科学の挑戦－複合・マルチスケール問題を通した極限の探求」 Invited

PCoMSシンポジウム＆計算物質科学スパコン共用事業報告会　2016/10/17
Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics of Diamon-Like Carbon Thin Films International-presentation Invited

8th International Conference on Multiscale Materials Modeling　2016/10/09
計算科学シミュレーションによるダイヤモンドライクカーボンの超低摩擦機能の設計 Invited

産業技術連携推進会議製造プロセス部会表面技術分科会平成28年度第3回DLC技術研究会　2016/09/30
計算科学による超低摩擦材料設計のための摩擦プロセスシミュレーション Invited

第65回高分子討論会　2016/09/14
摩擦と化学反応が複雑に絡み合ったトライボ化学反応の計算科学シミュレーション Invited

2016年度第1回トライボケミストリー研究会　2016/07/12
燃料電池／水素貯蔵／太陽電池／自動車用二次電池におけるマルチスケール計算科学シミュレーション技術と材料開発への応用 Invited

トリケップスセミナー　2016/07/08
Large-Scale Molecular Dynamics Simulation for the Design of Solid Oxide Fuel Cell International-presentation Invited

16th International Conference on Theoretical Aspects of Catalysis　2016/06/19
マルチフィジックス計算科学シミュレーションとデータ科学 Invited

分子技術と理論計算・データ科学　2016/03/14
燃料電池のシミュレーション技術と材料開発への応用 Invited

技術情報協会セミナー　2016/02/10
スーパーコンピュータを活用した計算科学 Invited

第7回ナノテク・低炭素化材料技術シンポジウム　2016/01/12
計算科学シミュレーションの“現場”での活用ポイント・ノウハウ～各種ナノ材料設計、成膜、半導体・ナノ加工～ Invited

情報機構セミナー　2015/11/20
Development of Multi-Physics Simulators Based on Quantum Chemical Molecular Dynamics Method for Tribology, MEMS, and Energy Systems International-presentation Invited

The 10th Anniversary General Meeting of ACCMS-VO　2015/11/01
摩擦と化学反応が複雑に絡み合ったマルチフィジックス現象の計算科学シミュレーション Invited

東北大学大学院薬学研究科セミナー　2015/10/23
Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics and Its Influence on Mechanical Properties International-presentation Invited

International Workshop on Multiscale Computations on Mechanical Properties　2015/10/13
量子分子動力学法に基づく化学機械研磨プロセスシミュレータの開発と応用 Invited

第114回ニューガラスセミナー　2015/10/01
Development of Multi-Physics and Multi-Scale Simulators on MEMS, Semiconductor, and Tribology Processes International-presentation Invited

Xi’an Jiaotong University MEMS Seminar　2015/09/25
量子分子動力学法に基づく化学機械研磨プロセスシミュレータの開発と応用 Invited

2015年度精密工学会秋季大会学術講演会　2015/09/04
トライボケミカル反応シミュレーション Invited

グリーントライボ・ネットワーク夏の学校2015　2015/08/18
化学反応を考慮したマルチフィジックスシミュレータの開発とマルチスケールへの展開 Invited

第2回計算科学を活用した機能性材料開発ワークショップ　2015/06/04
Large-Scale Molecular Dynamics Simulations on Sintering Process of Ni Catalysts in Solid Oxide Fuel Cell International-presentation Invited

International Symposium on Frontiers in Computational Catalysis　2015/05/31
量子化学に基づくマルチフィジックス・マルチスケールシミュレータの開発とシステム・材料設計への応用 Invited

日本コンピュータ化学会2015春季年会　2015/05/28
量子分子動力学法によるトライボロジーシミュレーション Invited

トライボロジー会議2015春　2015/05/27
Multi-Physics Quantum Chemical Molecular Dynamics Simulations for the Design and Control of Chemical Reaction Dynamics International-presentation Invited

Theoretical Chemistry Colloquium　2015/05/01
Development of Multi-Physics Simulator Based on First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Method International-presentation Invited

2015 Symposium on Material Science and Energy Perspectives　2015/04/30
Multi-Physics Simulations on Growth and Tribology Processes of Diamond-Like Carbon Thin Films International-presentation Invited

ISPLASMA 2015　2015/03/26
トライボ化学反応ダイナミクスのマルチフィジックスシミュレーション Invited

トライボロジー懇談会　2015/01/26
マルチフィジックス計算科学（計算科学シミュレーション）の基礎と製品開発への応用 Invited

日本テクノセンターセミナー　2015/01/09
計算科学シミュレーション技術の基礎と各応用事例～現場で“使える”計算科学～ Invited

情報機構セミナー　2014/11/21
トライボロジーシミュレーション Invited

グリーントライボ・ネットワーク夏の学校2014　2014/07/14
Tribochemical Reaction Dynamics by First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Methods International-presentation Invited

13th International Ceramics Congress & 6th Forum on New Materials　2014/06/08
Development of Multi-Physics Simulator Based on First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Methods for Design of Chemical Reactions International-presentation Invited

CRC International Symposium: Catalysis and Technology for Green Innovation　2014/03/17
First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations for the Design of Tribochemical Reaction International-presentation Invited

HYDROGENIUS & I²CNER Joint Research Symposium　2014/01/31
第一原理分子動力学法に基づくマルチフィジックスシミュレータの開発と低炭素化機械システムの設計 Invited

第5回ナノテク・低炭素化材料技術シンポジウム　2014/01/22
低炭素社会実現のためのマルチフィジックス計算科学シミュレーション Invited

第2回グリーンマテリアル研究会　2014/01/08
計算科学シミュレーション技術の基礎と「触媒」への応用 Invited

情報機構セミナー　2013/11/14
First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Super-Low Friction Mechanism of DLC and Its Related Materials International-presentation Invited

12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures in conjunction with 21st International Colloquim on Scanning Probe Microscopy　2013/11/03
Development of Tribo-Chemical Reaction Simulators Based on First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Methods for Design of Low Friction Materials International-presentation Invited

GRENE & TIMT Joint International Symposium on Tribology　2013/10/07
第一原理分子動力学法とTight-Binding量子分子動力学法によるダイヤモンドライクカーボンのトライボケミカル反応ダイナミクス Invited

第2回表面物性研究会　2013/10/03
Tribochemical Reaction Dynamics of Diamond-Like Carbon and Its Related Materials by First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations International-presentation Invited

Tribo-Lyon 2013　2013/09/04
計算科学による研磨メカニズム解明と材料設計 Invited

第1回「先端表面創成工学の新展開」研究会　2013/07/29
セリアCMPの計算科学シミュレーションと代替砥粒の提案 Invited

「プラナリゼーションCMPとその応用技術専門委員会」第126回研究会　2013/06/21
計算科学シミュレーションを活用したダイヤモンドライクカーボンにおけるトライボケミカル反応ダイナミクスと低摩擦機構の解明 Invited

第37回ドライコーティング研究会　2013/04/26
First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reactions of Diamond-Like Carbon and Its Related Materials International-presentation Invited

The Fourth Advanced Forum on Tribology 2013, Beijing　2013/04/13
計算科学シミュレーションによる化学反応の制御と理論設 Invited

第57回中国四国産学連携化学フォーラム　2013/04/12
量子化学に基づくマルチフィジックスシミュレータの開発と化学反応を制御した機械システムの設計 Invited

日本化学会第93春季年会　2013/03/22
コンピュータシミュレーションによる材料開発 Invited

高分子学会化学未来研究会　2013/03/19
First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Chemical Mechanical Polishing Processes International-presentation Invited

NIC Workshop "Hybrid Particle-Continuum Methods in Computational Materials Physics"　2013/03/04
First-Principles Molecular Dynamics Simulation on Polymer Electrolyte Fuel Cell System International-presentation Invited

Computational Design of Materials for Energy Conversion and Storage　2013/01/16
Quantum Chemical Molecular Dynamics Approach to Tribochemical Reaction Dynamics of Diamond-Like Carbon International-presentation Invited

2012 Materials Research Society Fall Meeting　2012/11/26
Tight-Binding Quantum Chemical Molecular Dynamics Simulation on Chemical Vapor Deposition and Etching Processes International-presentation Invited

The 7th General Meeting of ACCMS-VO　2012/11/23
第一原理分子動力学法とTight-Binding量子分子動力学法による固液界面のトライボケミカル反応ダイナミクス Invited

ナノプローブテクノロジー第167委員会第68回研究会「固液界面の局所構造に迫る」　2012/10/18
First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations for the Design of Chemical Reactions in Mechanical Engineering International-presentation Invited

17th Malaysian Chemical Congress　2012/10/15
First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Multi-Physics Phenomena for Process and Material Design International-presentation Invited

2012 1st International Conference on Material Chemistry: Theoretical, Computational and Experimental Perspectives　2012/09/20
第一原理分子動力学法とTight-Binding量子分子動力学法によるダイヤモンドライクカーボンにおけるトライボケミカル反応ダイナミクスと低摩擦機構の解明 Invited

トライボロジー会議2012秋　2012/09/16
第一原理分子動力学法とTight-Binding量子分子動力学法による固液界面の化学反応ダイナミクス Invited

ISSPワークショップ「表面・界面における輸送と変換」　2012/07/13
First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics International-presentation Invited

14th International Conference on Theoretical Aspects of Catalysis　2012/06/26
色素増感型太陽電池の量子論に基づくマルチスケールシミュレータの開発と応用 Invited

有機太陽電池シンポジウム　2012/06/22
化学反応を制御した機械工学分野の確立 Invited

JSTナノテクノロジー・材料分野俯瞰に関するワークショップ　2012/05/21
計算科学手法によるCeO₂スラリーの化学機械研磨特性の解析及び代替砥粒設計 Invited

砥粒加工学会次世代固定砥粒加工プロセス専門委員会第42回研究会　2012/04/20
Tight-Binding Quantum Chemical Molecular Dynamics Simulation on Tribochemical Reaction Dynamics of Diamond-Like Carbon International-presentation Invited

The 6th General Meeting of ACCMS-VO　2012/02/10
Quantum Chemical Molecular Dynamics Simulations on Chemical Reaction Dynamics in Mechanical System International-presentation Invited

Pure and Applied Chemistry International Conference 2012　2012/01/11
Quantum Chemical Molecular Dynamics Simulation on Tribochemical Reaction Dynamics for Super-Low Friction System International-presentation Invited

2011 Materials Research Society Fall Meeting　2011/11/28
Atomistic Mechanism of Chemical Mechanical Polishing Process Clarified by Computational Simulations International-presentation Invited

2011 International Conference on Planarization/CMP Technology　2011/11/09
Tight-Binding Quantum Chemical Molecular Dynamics Simulations for the Design of Chemical Reactions in Mechanical Engineering International-presentation Invited

14th Asian Chemical Congress 2011　2011/09/05
Tight-Binding Quantum Chemical Molecular Dynamics Simulations for the Design of Mechanical System and Materials International-presentation Invited

14 ACC – Cambodia Satellite Meeting　2011/09/03
特許とスクリーニングのための計算科学による推測法～電気デバイスの劣化解析の推測例をとおして Invited

And Teckセミナー　2011/07/29
Tight-Binding量子分子動力学法による化学反応ダイナミクスの理論設計 Invited

近畿化学協会コンピュータ化学部会第81回例会　2011/06/21
量子分子動力学法に基づくマルチフィジックスシミュレータの開発と低炭素化機械システムへの応用 Invited

日本コンピュータ化学会2011春季年会＆10周年記念シンポジウム　2011/06/15
計算科学シミュレーション～計算科学で何ができるか？基礎から環境・エネルギー分野への応用まで Invited

情報機構セミナー　2011/06/14
第一原理分子動力学法に基づくマルチフィジックスシミュレータの開発と低炭素化機械システムの設計 Invited

2011年度第1回低炭素化研究会　2011/06/09
マルチスケール計算科学シミュレーション技術の燃料電池への応用 Invited

第111回燃料電池研究会セミナー　2011/05/25
Tight-Binding量子分子動力学法に基づくマルチフィジックスシミュレータの開発と応用 Invited

第1回マルチスケールマテリアルモデリングシンポジウム　2011/05/23
Multi-Physics Simulation by Quantum Chemical Molecular Dynamics International-presentation Invited

International Conference on Computational & Experimental Engineering and Sciences　2011/04/18
色素増感型太陽電池のマルチスケールシミュレーション手法の開発と応用 Invited

色素増感型太陽電池関連技術に関するミニシンポジウム　2011/03/23
マルチフィジックス計算科学シミュレータの開発と応用 Invited

第24期CAMMフォーラム2月例会　2011/02/04
計算科学の基礎と材料・プロセス・デバイス設計への応用 Invited

日本テクノセンター講習会　2011/01/14
Multi-Physics Quantum Chemical Molecular Dynamics Simulation for Material, Process, and System Design International-presentation Invited

Multi-Scale and Multi-Physics Simulation Seminar　2011/01/05
Computational Chemistry as a Powerful Tool for the Design of the REE Alternative and/or Curtailment Technologies and the Integrated Application of the Experiments and Simulations to Cerium for the Mechanical Polishing International-presentation Invited

U.S.-Japan Roundtable Discussion on Rare Earth Elements Research and Development for Clean Energy Technologies　2010/11/18
Quantum Chemical Molecular Dynamics Simulations on Chemical Reactions for Various Catalysts and Other Materials International-presentation Invited

Fritz-Haber-Institut der Max-Planck-Gesellschaft Seminar　2010/10/08
Development of Multi-Physics Quantum Chemical Molecular Dynamics Simulator and Its Application International-presentation Invited

11th IUMRS International Conference in Asia　2010/09/25
Quantum Chemical Molecular Dynamics Simulation on Low-Friction Mechanism of Diamond-like Carbon International-presentation Invited

International Conference on Science of Friction　2010/09/13
マルチフィジックス計算科学による水素社会実現のためのエネルギー材料の性能・劣化解析と理論設計 Invited

水素社会実現にむけた異分野連携研究会　2010/09/02
マルチフィジックス計算科学による燃料電池、二次電池、エネルギー貯蔵材料の理論設計 Invited

第１回系横断型研究会　2010/07/16
マルチフィジックス計算科学によるエネルギー、環境、電池、トライボロジー、精密加工、エレクトロニクス材料の理論設計 Invited

物質工学セミナー　2010/07/08
Large-Scale Quantum Chemical Molecular Dynamics Simulation on Tribochemical Reaction Dynamics International-presentation Invited

Ecole Thematique de Cargese “Theoretical Modeling and Experimental Simulation in Tribology"　2010/03/22
トライボケミカル反応の量子分子動力学シミュレーション～摩擦と化学反応と流体が複雑に絡み合ったマルチフィジックス現象の解明 Invited

第55回トライボロジー先端講座　2010/03/19
Examining the Nano-Technology Simulation as the Catalyst to Manufacture Environmental Friendly Future Vehicles International-presentation Invited

Automotive 2010　2010/03/08
量子分子動力学法による低摩擦・耐摩耗性トライボロジーシステムのためのトライボケミカル反応シミュレーション Invited

Lecture Series on Surface Forces – Forefront of Tribology -　2010/01/25
超精密加工プロセスのマルチフィジックスシミュレーション Invited

第15回関東CAE懇話会　2010/01/22
マルチフィジックス計算科学による低炭素社会のための低摩擦・耐摩耗性トライボロジーシステムの理論設計 Invited

ナノテク・低炭素化材料技術シンポジウム　2010/01/19
燃料・太陽電池、トライボロジー、エレクトロニクス、加工、研磨、触媒、EVなどに広く役立つ計算科学の基礎と材料・プロセス・デバイス設計への応用 Invited

日本テクノセンター講習会　2010/01/14
Development of Multi-Physics Computational Science Simulation Method and Its Application to Material and Process Design International-presentation Invited

Seminar on Computational Simulation　2009/11/06
Nanotechnology for Fracture and Reliability for Plants: Quantum Chemical Molecular Dynamics Approach International-presentation Invited

Plant Reliability Management　2009/11/04
Multi-Physics Simulation on Polymer Electrolyte Fuel Cell System International-presentation Invited

Tohoku-INSA Workshop on Advanced Process and Characterization of Polymer Structure and its Relevance to Functional and Structural Properties of Polymer　2009/10/28
マルチフィジックス計算科学による燃料電池の性能・劣化解析と理論設計 Invited

とうほく６県新技術・新工法展示商談会　2009/10/27
量子論に基づく超精密加工プロセスのマルチフィジックスシミュレーション Invited

第13回東北CAE懇話会　2009/10/16
Venturing into Nano-Scale Technology Innovation in Fracture and Reliability Problems in Plant : Quantum Chemical Molecular Dynamics Approach International-presentation Invited

Plant Integrity Management　2009/10/07
マルチフィジックス計算科学による光触媒反応ダイナミクス Invited

第104回触媒討論会　2009/09/27
マルチスケール計算科学を活用したLiイオン電池正極の性能・劣化解析と材料設計 Invited

リチウムイオン二次電池における正極材・負極材の高性能化、開発動向　2009/08/27
Multi-Physics Quantum Chemical Molecular Dynamics Simulation on Materials and Processing International-presentation Invited

Russian-Japanese Workshop “State of Materials Research and New Trends in Material Science"　2009/08/01
Development of Multi-Physics Quantum Chemical Molecular Dynamics Simulator for Tribochemical Reaction Dynamics and Its Application International-presentation Invited

Interdisciplinary Perspective for Tribology　2009/05/20
Nanotechnology Innovation in Fracture and Reliability Problems of Heavy Industries: Quantum Chemical Molecular Dynamics Approach International-presentation Invited

Plant Reliability Management 2nd World Engineering Congress　2009/05/12
量子分子動力学による破壊現象ダイナミクス Invited

日本原子力学会2009年春の年会　2009/03/23
固体イオニクス材料のマルチフィジックス計算科学シミュレーション Invited

第51回固体イオニクス研究会　2009/03/19
量子論に基づくMEMSシミュレーション Invited

MEMS Engineer Forum 2009　2009/03/17
量子論に基づくマルチフィジックスシミュレータの触媒・材料設計への応用 Invited

理論計算によるクラスター・触媒の機能解明講演会　2008/12/19
量子論に基づくマルチフィジックスシミュレータの開発と機械工学プロセスへの応用 Invited

機能創成セミナー・未来ラボ研究会「量子・分子流動ダイナミクスの数理と応用」　2008/12/18
Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics of Automotive Engine Oil International-presentation Invited

ELyT Lab Workshop　2008/12/01
Development of Tribochemical Reaction Simulator Based on Quantum Chemistry and Its Application International-presentation Invited

The Fifth International Conference on Flow Dynamics　2008/11/17
量子論に基づくマルチフィジックス・マルチスケールシミュレーションの開発と機械工学への応用 Invited

第231回トライボロジー懇談会　2008/11/15
Cultivating Technology Innovation in Automotive Development: Lessons for the Emerging Asian Automotive Market in Meeting Customers Changing Needs International-presentation Invited

Asia Automotive: Innovative Transformation　2008/11/05
Molecular Dynamics and Quantum Chemical Molecular Dynamics Simulations for the Design of MgO Protecting Layer in Plasma Display Panel International-presentation Invited

The 8th International Meeting on Information Display, International Display Manufacturing Conference, and Asia Display　2008/10/13
量子分子動力学法に基づくマルチフィジックスシミュレータの開発と応用 Invited

日本材料学会分子動力学部門委員会講演会　2008/07/25
量子論に基づく固体高分子形燃料電池のマルチフィジックスシミュレーション Invited

日本化学会第88春季年会　2008/03/26
量子論に基づくトライボケミカル反応シミュレータの開発と応用 Invited

ナノトライボロジー研究会　2007/12/18
Quantum Chemical Molecular Dynamics Simulation on Tribochemical Reaction Dynamics International-presentation Invited

The Fourth Lyon-Tohoku Engineering and Science Forum towards the Joint Laboratory Schedule　2007/12/13
量子分子動力学法に基づくマルチフィジックスシミュレーション Invited

計算物質科学フォーラム研究会－密度汎関数法・量子化学計算法のあらたな展開　2007/12/08
量子論に基づく固体高分子形燃料電池のマルチスケールシミュレーション Invited

触媒学会燃料電池関連触媒研究会・コンピュータの利用研究会合同講演会　2007/11/30
マルチスケール計算化学によるLiイオン電池正極材料の性能・劣化解析と理論設計 Invited

リチウム二次電池部材の設計および劣化分析評価講習会　2007/11/26
ハイスループット材料開発への計算科学からのアプローチ Invited

ハイスループット材料技術分科会シンポジウム　2007/09/26
分子シミュレーションの方法論と実践的応用－分子動力学法、モンテカルロ法、密度汎関数法、量子分子動力学法 Invited

第12回エアロゾル基礎講座　2007/08/08
Quantum Chemical Molecular Dynamics Approach to Electrode Reaction Dynamics International-presentation Invited

International Symposium on Fundamental Aspects of Nanostructured Material and Electrocatalysis　2007/06/22
マルチスケール計算化学によるLiイオン電池正極材料の理論設計 Invited

リチウムイオン二次電池における負極材料を中心とした高容量、高安全化技術講習会　2007/03/23
Quantum Chemical Molecular Dynamics Approach to Tribochemical Reaction Dynamics International-presentation Invited

Joint Anniversary: 150th for Ecole Centrale de Lyon, 100th for Tohoku University and 50th for INSA-Lyon　2007/02/08
マルチフィジックス量子分子動力学法の開発と触媒・材料研究への応用 Invited

北海道大学触媒化学研究センター研究討論会　2007/01/10
気相－金属界面における水素挙動への計算科学によるアプローチ Invited

NEDO合金系評価解析委員会　2006/12/20
量子分子動力学法に基づく結晶成長・半導体プロセスシミュレータの開発と応用 Invited

日本学術振興会161委員会第52回研究会　2006/12/08
材料物性シミュレーション Invited

第3回次世代ディスプレイシンポジウム　2006/11/08
電極反応ダイナミクスの量子分子動力学シミュレーション Invited

第26回表面科学講演大会　2006/11/06
PDP用MgO保護膜における劣化メカニズムの解析および耐久性・二次電子放出能向上 Invited

技術情報協会講習会　2006/10/24
Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Approach to the Design of MgO Protecting Layer in Plasma Display Panel International-presentation Invited

The 6th International Meeting on Information Display and the 5th International Display Manufacturing Conference (IMID/IDMC 2006)　2006/08/22
Tight-Binding Quantum Chemical Molecular Dynamics Approach to Large-Scale Simulations on Catalytic Reaction Dynamics International-presentation Invited

11th International Conference on Theoretical Aspects of Catalysis　2006/06/11
計算化学によるLi電池材料設計と応用動向 Invited

自動車用リチウムイオン二次電池の高出力化、長寿命化と安全性評価講習会　2006/04/18
Integrated Computational Chemistry Approach to Tribology and Tribochemistry International-presentation Invited

Frontiers in Boundary Lubrication　2006/04/09
マルチフィジックス量子分子動力学法の「ものづくり」へのアプローチ Invited

第53回応用物理学関係連合講演会　2006/03/22
産業革新のための実践的マルチレベルコンビ計算化学 Invited

東北大学イノベーションフェア2006　2006/02/07
統合化計算化学手法の開発と燃料電池システムへの応用 Invited

芝浦工業大学エネルギーフロー研究センター2005年第6回研究会　2005/12/13
コンビナトリアル計算化学手法による新材料設計・探索 Invited

JST新材料・探索ワークショップ　2005/11/20
マルチフィジックス量子分子動力学法によるトライボケミカル反応シミュレーション Invited

第2回分子シミュレーションのトライボロジー応用に関する研究会　2005/10/14
触媒設計のための新規計算化学プログラムの開発と応用 Invited

第96回触媒討論会　2005/09/20
Development of New Quantum Chemical Molecular Dynamics Method for Tribo-Chemical Reaction Dynamics and Its Application International-presentation Invited

International Symposium on Forefront of Tribology　2005/05/28
量子分子動力学法に基づくマルチフィジックスシミュレータの開発と固体高分子形燃料電池への応用 Invited

燃料電池の計算科学研究会　2005/05/23
計算化学によるプラズマディスプレイ用保護膜の理論設計 Invited

ナノ学会第3回大会　2005/05/08
計算化学によるリチウム二次電池の材料設計 Invited

技術情報協会「車載用リチウムイオン二次電池」講習会　2005/04/25
量子分子動力学法に基づくマルチフィジックスシミュレータの開発 Invited

SORSTプロジェクト横断計算科学研究会　2004/12/15
Development of Multi-Physics Quantum Chemical Molecular Dynamics Method for Combinatorial Computational Process and Material Design International-presentation Invited

The 3rd Japan-US Workshop on Combinatorial Materials Science　2004/12/08
プラズマディスプレイ保護膜材料の理論設計 Invited

第1回PDPフォーラム　2004/11/26
Combinatorial Computational Chemistry Approach by Accelerated Quantum Chemical Molecular Dynamics Method International-presentation Invited

2nd International Symposium on Combinatorial Computational Chemistry　2004/11/20
Development of Multi-Physics Quantum Chemical Molecular Dynamics Simulator and Its Application International-presentation Invited

Seminar on Quantum Chemistry　2004/11/09
Theoretical High-Throughput Screening for Materials and Catalysts Design: Quantum Chemical Molecular Dynamics and First-Principles Approach International-presentation Invited

The 19th CODATA International Conference; Satellite Symposium for Materials Informatics and Its Evolution　2004/11/07
Development of Multi-Physics Simulator Based on Quantum Chemical Molecular Dynamics Method International-presentation Invited

International Workshops on Advances in Computational Mechanics　2004/11/03
計算化学インフォマティックス Invited

インフォマティックスセミナー　2004/08/05
Development of Accelerated Quatum Chemical Molecular Dynamics Method and Its Application to Industrial Problems International-presentation Invited

3rd International Conference on "Computational Modeling and Simulation of Materials"　2004/05/29
コンビナトリアル計算化学システムの開発とその触媒設計への応用 Invited

石油学会第47回年会　2004/05/19
マルチフィジックス量子分子動力学シミュレータの開発とコンビナトリアル計算化学への展開 Invited

東京工業大学応用セラミックス研究所講演会　2004/02/05
Computational Combinatorial Chemistry International-presentation Invited

Second Gordon Conference on Combinatorial & High Throughput Materials Science　2004/01/25
Combinatorial Large-Scale Simulation for Catalysts and Materials Design International-presentation Invited

2003 Materials Research Society Fall Meeting　2003/12/01
Large-Scale Quantum Chemical Molecular Dynamics Simulations for Catalysts and Materials Design International-presentation Invited

1st International Symposium on Large-Scale Computing Methods for Materials Chemistry and Bioscience　2003/11/27
光機能材料の大規模電子状態計算と反応ダイナミクス計算 Invited

「高密度DVD用集光機能ナノガラス薄膜の開発」学術講演会　2003/10/27
大規模計算による実践的触媒設計の実現-鼻薬から担体効果まで Invited

第39回触媒フォーラム　2003/10/17
Proposal of Design Rule of ppm-Level Dopants for New Catalyst Development by Computational Chemistry Approach International-presentation Invited

The 7th World Multi Conference on Systemics, Cybernetics, and Informatics　2003/07/27
Development of Accelerated Quantum Chemical Molecular Dynamics Method and Its Application to Large Scale Simulations International-presentation Invited

International Symposium of Theoretical Methods for "Giant Molecules and Complex System"　2003/05/28
光のかかわる化学反応の計算化学的アプローチ Invited

光を利用した化学プロセス討論会　2003/04/16
Design Rule of ppm-Level Dopants in Catalysts and Electronics Materials for Combinatorial Computational Chemistry International-presentation Invited

2nd US-Japan Workshop on Combinatorial Materials Science and Technology　2002/12/09
新機能エレクトロニクス材料創製のための結晶成長シミュレータの開発とその応用 Invited

第63回応用物理学会学術講演会　2002/09/24
触媒設計のための鼻薬の理論構築 Invited

第5回CREST計算化学研究会　2002/07/25
コンビナトリアル計算化学による高速材料探索 Invited

第49回応用物理学会関係連合講演会　2002/03/27
理論的高速材料、触媒探索を可能とするコンビナトリアル計算化学手法の開発 Invited

コンビナトリアル技術講演会　2002/02/15
Combinatorial Computational Chemistry Approach to the Catalyst Design for Ecological High Quality Transportation Fuels International-presentation Invited

2nd International Symposium on Synthesis of Ecological High Quality Transportation Fuels　2002/01/22
コンビナトリアル計算化学による高速スクリーニングと材料設計 Invited

高分子計算機科学研究会　2001/12/14
ナノテクノロジーと計算機分子設計学 Invited

市民と大学'01　2001/11/15
高速化量子分子動力学法の開発と原子レベル設計への応用 Invited

東北サマーシンポジウム　2001/08/30
ナノトライボロジーのシミュレーション Invited

科研費基盤研究企画調査研究会”摩擦の物理”　2001/08/20
結晶成長シミュレータの開発と低次元構造の原子レベル設計への応用 Invited

化学工学会第６６年会　2001/04/02
Development of Accelerated Quantum Chemical Molecular Dynamics Code for Combinatorial Computational Chemistry International-presentation Invited

SPIE's International Symposium on Integrated Optoelectronics Devices 2001　2001/01/19
コンビナトリアル計算科学 Invited

コンビナトリアル材料化学講演会　2000/03/27
Combinatorial Computational Chemistry Approach to the Design of Metal Oxide Electronics Materials International-presentation Invited

SPIE's International Symposium on Integrated Optoelectronic Devices 2000　2000/01/22
分子動力学法による界面現象の解析 Invited

岩手表面技術懇話会　2000/01/12
新規理論計算プログラムの開発と材料設計への応用 Invited

第１０回ソフト化学研究会　1999/10/28
計算化学による表面・界面現象へのアプローチ Invited

第２５回表面科学研究会　1999/05/25
エレクトロニクス材料の原子レベル設計 Invited

日本化学会第７６春季年会　1999/03/28
新規分子動力学プログラムの開発と材料設計 Invited

新化学発展協会先端科学技術部会講演会　1999/02/09
Combinatorial Computational Chemistry Approaches to the Design of Heterogeneous Catalysts International-presentation Invited

Combinatorial Approaches for New Materials Discovery　1999/01/21
分子シミュレーションによる表面・界面 Invited

日本応用磁気学会超伝導マグネティックス専門研究会講演会　1998/10/23
触媒研究のための新しい高速化第一原理分子動力学計算プログラムの開発とそのNOx還元反応機構解明への応用 Invited

新化学発展協会講演会　1997/07/16
分子動力学法とコンピュータグラフィックスによる触媒設計 Invited

触媒学会東北地区講演会　1996/07/22
量子化学計算のためのゼオライト触媒のモデリング Invited

新化学発展協会講演会　1995/12/11
触媒の分子設計 Invited

企業研究会CAMMフォーラム講演会　1995/11/29
コンピュータケミストリーによる材料設計 Invited

帝人システムテクノロジーユーザー会　1995/11/07
コンピュータ支援による無機分離膜の分子設計と高度分離機構 Invited

新化学発展協会講演会　1995/07/11
多孔体結晶破壊過程の解析 Invited

化学工学会「材料分野に羽ばたく若手研究者の実際と悩み」講演会　1995/07/07
分子動力学法とコンピュータグラフィックスによる触媒設計 Invited

化学工学会「若手研究者による数値計算の実際と悩み」講演会　1994/07/04

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Industrial Property Rights 14

光吸収粒子、光吸収粒子分散液、および光吸収粒子の製造方法

町田佳輔, 足立健治, 吉尾里司, 久保百司

特許7302811

Property Type: Patent
光吸収透明基材、光吸収粒子分散体、および光吸収合わせ透明基材

町田佳輔, 足立健治, 吉尾里司, 久保百司

特許7282326

Property Type: Patent
液相中での化合物の挙動の予測方法

吉尾里司, 久保百司

特許7218864

Property Type: Patent
複合タングステン酸化物の置換元素の選択方法、複合タングステン酸化物の製造方法

吉尾里司, 槙孝一郎, 久保百司

特許6668185

Property Type: Patent
複合タングステン酸化物の置換元素の選択方法、複合タングステン酸化物の製造方法

吉尾里司, 槙孝一郎, 久保百司

特許6657038

Property Type: Patent
無潤滑摺動部材および圧縮機

栗原和枝, 久保百司, 小野寺拓, 中川路孝行, 中野広

Property Type: Patent
酸化セリウム砥粒再生方法

赤上陽一, 久住孝幸, 松下一幸, 千葉翔悟, 佐々木健二, 川村智之, 佐藤光, 太田剛志, 佐々木徹, 尾澤伸樹, 久保百司

特許5938589号

Property Type: Patent
研磨材料、研磨用組成物及び研磨方法

本間隆行, 川原浩一, 須田聖一, 久保百司, 尾澤伸樹

特許5726612号

Property Type: Patent
分子状汚染物質の解析手法

宮本明, 久保百司, 遠藤明, 古山通久, 高塚威, 神戸正純

特許4953283号

Property Type: Patent
触媒構造の設計方法

松本伸一, 宮本明, 久保百司

Property Type: Patent
触媒構造の設計手法

永見哲夫, 宮本明, 久保百司, 高見誠一

Property Type: Patent
触媒構造の設計方法

松本伸一, 宮本明, 久保百司, 高見誠一

Property Type: Patent
潤滑剤分子の構造設計方法および動的挙動解析手法ならびにそれらの装置

宮本明, 久保百司, 高見誠一

Property Type: Patent
触媒構造の設計方法

松本伸一, 宮本明, 久保百司, 高見誠一

Property Type: Patent

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Research Projects 81

極限環境対応構造材料研究拠点

Offer Organization: 文部科学省

System: データ創出・活用型マテリアル研究開発プロジェクト事業

2022/09 - 2031/03
乗用車及び重量車の合成燃料利用効率の向上とその背反事象の改善に関する技術開発

Offer Organization: 新エネルギー・産業技術総合開発機構

System: グリーンイノベーション基金事業／CO2等を用いた燃料製造技術開発プロジェクト

2023/04 - 2028/02
トライボケミカル協奏反応の制御による超低摩擦界面の継続的創成と長期信頼性機械の設計基盤の構築

Offer Organization: 科学技術振興機構

System: 戦略的創造研究推進事業「革新的力学機能材料の創出に向けたナノスケール動的挙動と力学特性機構の解明」領域

2021/10 - 2027/03
計算材料科学が主導するデータ駆動型研究手法の開発とマテリアル革新

Offer Organization: 文部科学省

System: スーパーコンピュータ「富岳」成果創出加速プログラム

2023/04 - 2026/03
物理―化学連携による持続的成長に向けた高機能・長寿命材料の探索・制御

Offer Organization: 文部科学省

System: スーパーコンピュータ「富岳」成果創出加速プログラム

2023/04 - 2026/03
ナノ材料の界面・構造制御プロセスサイエンス

Offer Organization: 文部科学省

System: 材料の社会実装に向けたプロセスサイエンス構築事業

2019/10 - 2026/03
長寿命化・高性能化達成のための設計シミュレータ―の開発

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 燃料電池等利用の飛躍的拡大に向けた共通課題解決型産学官連携研究開発事業／共通課題解決型基盤技術開発

2020/07 - 2025/02
固体酸化物形燃料電池スタックの高度評価・解析技術の開発

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 燃料電池等利用の飛躍的拡大に向けた共通課題解決型産学官連携研究開発事業／共通課題解決型基盤技術開発

2020/07 - 2025/02
ラジカル低減機能と燃料欠乏耐性を有するアノード触媒の研究開発

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 燃料電池等利用の飛躍的拡大に向けた共通課題解決型産学官連携研究開発事業／共通課題解決型基盤技術開発

2020/07 - 2025/02
1億原子系トライボ化学反応シミュレータの開発と超低摩耗実現のための理論基盤の構築

久保百司, 足立幸志

Offer Organization: 日本学術振興会

System: 科学研究費補助金

Category: 基盤研究（B）（一般）

Institution: 東北大学

2021/04 - 2024/03

More details Close

省エネルギー対策に対する強い要請から、自動車を始めとする機械産業において、超低摩擦・超低摩耗技術の実現が急務の課題となっている。代表者は世界に先駆けて量子論に基づきトライボ化学反応を解明可能なシミュレータを開発してきたが、量子論では大規模計算が困難なため摩耗現象を解明できない問題が顕在化してきた。そこで本研究では、量子論に基づかなくても化学反応を解明可能な反応力場分子動力学法を発展させ、１億原子系でトライボ化学反応を解明可能なシミュレータを開発し、「化学反応」と「機械的摩擦」が複雑に絡み合った摩耗現象の解明を可能とすることで、超低摩耗を実現するためのトライボ化学反応の制御基盤と学理を構築することを目的とした。本年度は、開発済みのトライボ化学反応を解明可能な反応力場分子動力学シミュレータと化学反応を扱えないが数百万原子系を計算可能な並列化分子動力学シミュレータを融合することで、数百万原子系でトライボ化学反応を解明可能な並列化反応力場分子動力学シミュレータの開発に成功するとともに、実際に百万原子以上の系でトライボ化学反応シミュレーションを実現した。さらに近年、潤滑剤として期待されている酸化グラフェンの低摩擦・低摩耗メカニズムについて検討を行った。具体的にはダイヤモンドライクカーボンの摩擦において、摩擦界面に酸化グラフェンとグラフェンを導入した場合のシミュレーションを実施した。その結果、グラフェンは流動性が高く摩擦界面から排出されやすいのに対し、酸化グラフェンは摩擦基板に固着することで炭素系の潤滑膜を形成し、基板同士の凝着を防ぐ可能性があることを提言した。さらに実験研究では、ダイヤモンドライクカーボンとジルコニアの摩擦において、窒素ガスを用いたバブリングによるエタノールガス潤滑を行ったところ、炭素系の潤滑膜が形成され、摩擦係数0.02程度の低摩擦が実現されることを明らかにした。
計算材料科学によるハイエントロピー合金の力学特性の解明と制御

Offer Organization: 日本学術振興会

System: 科学研究費補助金新学術領域研究（研究領域提案型）

2018/10 - 2023/03
乗用車及び重量車の合成燃料利用効率の向上とその背反事象の改善に関する技術開発

Offer Organization: 新エネルギー・産業技術総合開発機構

System: グリーンイノベーション基金事業／CO2等を用いた燃料製造技術開発プロジェクト

2022/06 - 2023/02
ゼロエミッションに向けた内燃機関の革新的摩擦損失低減技術

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 先導研究プログラム／新技術先導研究プログラム／将来の燃料の脱炭素化の導入を見据えた内燃機関高効率化の更なる追及に向けた要素技術開発

2021/05 - 2023/02
EGR生成凝縮水による腐食摩耗現象の解析と数値式化

Offer Organization: 自動車用内燃機関技術研究組合

System: AICEプロジェクト研究

2021/04 - 2022/03
ウルトラファインバブルの流動・圧壊ダイナミクスの解明と機械加工への展開

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)（一般）

2019/04 - 2022/03
カーボン系硬質膜摩擦時ナノ構造層・潤滑油層誘電率その場評価での超低摩擦指針の提案

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)（一般）

2018/04 - 2022/03
メタンから低級オレフィンへの直接転換を可能にする金属超微粒子を担持した複合酸化物触媒材料の創製

Offer Organization: 科学技術振興機構

System: 戦略的創造研究推進事業（CREST）「多様な天然炭素資源の活用に資する革新的触媒と創出技術」領域

2016/10 - 2022/03
ピストンおよび軸受における実用的な領域で効果の高い低フリクション化の研究

Offer Organization: 自動車用内燃機関技術研究組合

System: AICEプロジェクト研究

2021/04 - 2021/05
次世代自動車等の開発加速化に係るシミュレーション基盤構築に関連した現象解明研究

久保百司

Offer Organization: 自動車用内燃機関技術研究組合

System: AICEプロジェクト研究

2019/04 - 2021/03
次世代自動車等の開発加速化に係るシミュレーション基盤構築に関連した研究

久保百司

Offer Organization: 自動車用内燃機関技術研究組合

System: AICEプロジェクト研究

2019/05 - 2021/02
基礎科学の挑戦－複合・マルチスケール問題を通した極限の探求 Competitive

久保百司

Offer Organization: 文部科学省

System: ポスト「京」萌芽的課題

2016/08 - 2020/03
濃厚ポリマーブラシのレジリエンシー強化とトライボロジー応用

Offer Organization: 科学技術振興機構

System: 戦略的創造研究推進事業（ACCEL）

2015/10 - 2020/03
不純物高耐久性次世代アノード触媒のコンセプト創出

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 固体高分子形燃料電池利用高度化技術開発事業／普及拡大化基盤技術開発／セルスタックに関わる材料コンセプト創出（高出力・高耐久・高効率燃料電池材料のコンセプト創出）

2015 - 2020/02
窒化ガリウムウエハの加工メカニズム解明と高能率・高品位テープCMP研磨法の開発

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)（一般）

2016/04 - 2019/03
排気エネルギーの有効利用と機械摩擦損失の低減に関する研究開発

Offer Organization: 内閣府

System: SIP（戦略的イノベーション創造プログラム）課題「革新的燃焼技術」

2014 - 2019/03
超低摩擦機械システムのためのトライボ化学反応を制御したナノ界面創成

Offer Organization: 科学技術振興機構

System: 戦略的創造研究推進事業（CREST）「エネルギー高効率利用のための相界面科学」領域

2013/10 - 2019/03
超低摩擦技術

Offer Organization: 文部科学省

System: 東北発素材技術先導プロジェクト

2014/04 - 2017/03
超低摩擦技術開発のための量子化学に基づく「なじみ」と「焼付き」の理論基盤の構築 Competitive

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)(一般)

2014/04 - 2017/03
グリーントライボ・イノベーション・ネットワーク

Offer Organization: 文部科学省

System: 大学発グリーンイノベーション創出事業グリーン・ネットワーク・オブ・エクセレンス（GRENE）事業先進環境材料分野

2014/04 - 2016/03
第一原理分子動力学法に基づくマルチフィジックスシミュレータの開発と低炭素化機械システムの設計 Competitive

久保百司

Offer Organization: 内閣府

System: 最先端・次世代研究開発支援プログラム

2011/02 - 2014/03
第一原理分子動力学法に基づくトライボ反応シミュレータの開発と自動車用潤滑剤の設計 Competitive

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)(一般)

2010/04 - 2013/03
高速粒子衝突による付着現象のマルチフィジックスシミュレーションと最適粒子設計

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)（一般）

2009/04 - 2011/03
基礎的・共通的課題のための研究開発／機械的解析による劣化機構の解明、加速試験方法の確立

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 固体酸化物形燃料電池システム要素技術開発

2010/04 - 2011/02
代替砥粒及び革新的研磨技術を活用した精密研磨向けセリウム低減技術の開発

Offer Organization: 新エネルギー・産業技術総合開発機構

System: ナノテク・部材イノベーションプログラム・環境安心イノベーションプログラム、希少金属代替材料開発プロジェクト、精密研磨向けセリウム使用量低減技術開発及び代替材料開発

2009 - 2011/02
電子レベルから２次粒子構造までのマルチスケール触媒シンタリングシミュレータの開発

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金萌芽研究

2008/04 - 2010/03
メカノケミカル酸化動力学に基づく応力腐食割れの物理化学的機序の解明

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究（S）

2008/04 - 2010/03
耐久性・信頼性向上のための基礎の確立／機械的解析による劣化機構の解明、加速試験方法の確立

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 固体酸化物形燃料電池システム要素技術開発

2008 - 2010/03
国際宇宙ステーションを利用したナノスケルトンの創成とその応用（計算化学シミュレーションの研究開発）

Offer Organization: 宇宙航空研究開発機構

2005 - 2010/03
プラズマディスプレイの理論設計を実現するマルチフィジックス量子分子動力学法の開発

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)（一般）

2006/04 - 2009/03
統合計算化学手法を活用したマルチフィジックスシミュレータによる固体高分子形燃料電池材料の理論設計に関する研究開発

久保百司

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 固体高分子形燃料電池実用化戦略的技術開発／次世代技術開発

2006 - 2009/02
窒素ガス潤滑による窒化炭素膜の超低摩擦発現機構の解明と超低摩擦しゅう動要素の開発

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)（一般）

2006/04 - 2008/03
高精度ナノパーティクルジェットデポジション装置開発並びに付着現象ダイナミクス解明

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)（一般）

2006/04 - 2008/03
高速化量子分子動力学法に基づくコンビナトリアル触媒反応シミュレータの開発と応用

久保百司

Offer Organization: 旭硝子財団

System: 自然科学系研究助成

2005/04 - 2008/03
ハイブリッド量子分子動力学法に基づくトライボケミカル反応シミュレータの開発

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究（S）

2004/04 - 2008/03
ナノテクノロジー基盤機械科学フロンティア

Offer Organization: 文部科学省

System: 21世紀COEプロジェクト

2003 - 2008/03
環境適応型潤滑システムの電子レベル設計を可能とするトライボケミカル反応シミュレータの開発と実験研究との連携による自動車エンジンオイル用無硫黄・無リン添加剤の開発

久保百司

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 平成17年度第1回産業技術研究助成事業

2005 - 2008/02
高度反応制御を可能とする構造体触媒反応システムを目指した触媒分子反応工学

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(C)（企画調査）

2006/04 - 2007/03
量子分子動力学法に基づく化学反応対応型連成現象シミュレータの開発

久保百司

Offer Organization: 科学技術振興機構

System: 戦略的創造研究推進事業（さきがけ研究）「シミュレーション技術の革新と実用化基盤の構築」領域

2003/10 - 2007/03
コンビナトリアル量子分子動力学法の開発と量子論に基づくプロセス設計の開拓

久保百司

Offer Organization: 住友財団

System: 基礎科学研究助成

2004/04 - 2006/03
量子分子動力学法に基づく連成現象シミュレータを活用した固体高分子形燃料電池材料の理論設計に関する研究開発

久保百司

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 固体高分子形燃料電池システム技術開発／固体高分子形燃料電池要素技術開発等事業における先導的基礎技術研究開発

2004 - 2006/03
統合化計算化学手法による高信頼性材料創製プロセスのコンビナトリアル的最適化

Offer Organization: 日本学術振興会

System: 科学研究費補助金特定領域研究

2002/04 - 2004/03
統合化計算化学手法による高信頼性材料創製プロセスのコンビナトリアル的最適化

Offer Organization: 日本学術振興会

System: 科学研究費補助金特定領域研究(A)

2001/04 - 2004/03
グリーン・プロセスのための触媒反応場設計

Offer Organization: 日本学術振興会

System: 科学研究費補助金特定領域研究

2001/04 - 2004/03
ナノトライボロジーのための高速・高信頼性シミュレーションソフトウェアの開発

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)

2001/04 - 2004/03
移動現象を伴う触媒反応場の分子シミュレーション

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金特定領域研究（B）(2)「触媒分子反応工学」（計画班）

2001 - 2004/03
コンビナトリアル計算化学による光反応触媒の高速スクリーニングと理論設計

Offer Organization: 日本学術振興会

System: 科学研究費補助金特定領域研究

2002/04 - 2003/03
励起状態ダイナミックスのシミュレーションを可能とする量子分子動分学法の開発と応用

Offer Organization: 日本学術振興会

System: 科学研究費補助金萌芽研究

2002/04 - 2003/03
高速化量子分子動力学法による担体、助触媒のコンビナトリアル的スクリーニング

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)

2001/04 - 2003/03
局在化軌道を活用した高速化第一原理分子動力学法の開発と結晶成長の原子制御への応用

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金若手研究（B）

2001/04 - 2003/03
低環境負荷型高品位輸送用燃料の合成

Offer Organization: 日本学術振興会

System: 未来開拓学術研究

1998 - 2003/03
大規模量子化学計算システムによる電極界面の固液複雑現象への萌芽的アプローチ

Offer Organization: 日本学術振興会

System: 科学研究費補助金萌芽的研究

2001/04 - 2002/03
コンビナトリアル触媒開発のための高速化計算化学手法の開発とプログラム化

久保百司

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 即効型産業技術研究助成事業

2000/04 - 2002/03
コンビナトリアル計算化学による複合的触媒機能の原子レベル制御

Offer Organization: 日本学術振興会

System: 科学研究費補助金特定領域研究(A)

1999/04 - 2002/03
次世代型重質油接触分解触媒の開発

Offer Organization: 新エネルギー・産業技術総合開発機構

System: 産業技術研究助成事業

2000 - 2001/03
コンビナトリアル第一原理計算化学手法の開発と触媒設計への応用

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)

1999/04 - 2001/03
粗視化分子動力学法の開発とエレクトロニクス材料の原子レベル制御への応用

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金奨励研究（A）

1999/04 - 2001/03
新規分子シミュレーション手法による無機分離膜設計法の確立

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)（2）

1999/04 - 2001/03
高速化第一原理分子設計手法の開発とトライボケミストリーへの応用

Offer Organization: 日本学術振興会

System: 科学研究費補助金萌芽的研究

1999/04 - 2000/03
次世代エレクトロニクス材料としての酸化物人工超格子の原子レベル設計と開発

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)

1997/04 - 2000/03
新しい高速化第一原理分子動力学計算プログラムの開発と金属超微粒子触媒への応用

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(B)

1997/04 - 1999/03
次世代エレクトロニクス材料としての酸化物人工超格子の原子レベル設計

久保百司

Offer Organization: 東電記念科学技術研究所

System: 研究助成

1997/04 - 1999/03
極限集積化知能デバイスのための分子設計支援システムの開発とその応用

Offer Organization: 日本学術振興会

System: 科学研究費補助金重点領域研究

1995/04 - 1998/03
イオン高速輸送機能を持つ新規固体材料の分子設計

Offer Organization: 日本学術振興会

System: 科学研究費補助金重点領域研究

1996/04 - 1997/03
触媒材料の合成過程に関する分子シミュレーション

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金奨励研究（A）

1996/04 - 1997/03
触媒研究のための新しい高速第一原理分子動力学計算プログラムの開発とそのNOx還元反応機構解明への応用

久保百司

Offer Organization: 新化学発展協会

System: 研究奨励金

1996/04 - 1997/03
ミクロ細孔場における光触媒活性種の分子設計

Offer Organization: 日本学術振興会

System: 科学研究費補助金重点領域研究

1995/04 - 1997/03
耐熱性ゼオライトの設計と開発

Offer Organization: 日本学術振興会

System: 科学研究費補助金基盤研究(A)

1994/04 - 1997/03
固体表面上での金属超微粒子の構造とダイナミックスに関する基礎研究

Offer Organization: 日本学術振興会

System: 科学研究費補助金一般研究(B)

1994/04 - 1996/03
無機分離膜素材の分子設計

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金奨励研究（A）

1994/04 - 1995/03
表面吸着相における超臨界流体の微細構造とダイナミックスに関する基礎研究

Offer Organization: 日本学術振興会

System: 科学研究費補助金重点領域研究

1993/04 - 1995/03
ゼオライトの分子ふるい過程のダイナミックスに関する分子動力学的研究

久保百司

Offer Organization: 日本学術振興会

System: 科学研究費補助金奨励研究（A）

1993/04 - 1994/03

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Teaching Experience 5

材料科学の最前線　Tohoku University
材料理工学序説　Tohoku University
計算材料学　東北大学
量子化学　東北大学
化学応用学特論A　工学院大学大学院工学研究科化学応用学専攻

Social Activities 12

精密な微小機械システムの材料の摩耗量予測式を提案－スーパーコンピュータ「MASAMUNE-IMR」による成果

プレスリリース（東北大学金属材料研究所）

2020/12/04 - 2020/12/04
スーパーコンピューティングシステム”MASAMUNE-IMR”記者発表会のご案内

2018/06/29 - 2018/06/29
スパコン愛称を”MASAMUNE-IMR”に決定致しました。

2018/05/17 - 2018/05/17
サイエンスアゴラ2015

2015/11/14 - 2015/11/15

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数えきれない粒々と光～シミュレーションによって地球にやさしい次世代自動車をデザインする
高耐久性ダイヤモンドライクカーボンの設計指針を提案－スーパーコンピュータ「MASAMUNE-IMR」による成果

プレスリリース（東北大学金属材料研究所）

2019/11/16 -
スーパーコンピューティングシステムの愛称を募集

2018/02/22 -
市民講座「未来をツクル－東北大学機械系若手研究者の挑戦－」

2013/08/25 -

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シミュレーションでデザインする地球にやさしい次世代自動車
市民講座「世界をリードする東北大学機械系の若手研究者が目指す未来社会」

2012/12/27 -

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シミュレーションで実現する地球にやさしい次世代自動車
市民講座「世界をリードする東北大学機械系の若手研究者が目指す未来社会」

2012/03/18 -

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シミュレーションで実現する環境にやさしい次世代自動車
市民公開講座「環境とエネルギーの安全科学」

2010/07/24 -

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原子レベルの計算科学と安全なエネルギー関連材料の研究開発
群馬県立高崎高等学校における出前授業

2009/10/15 -

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コンピュータシミュレーションで見る原子・分子の世界とナノテクノロジーによる最先端材料開発
世界初の「量子論に基づくトライボケミカル反応シミュレーション手法」の開発に成功

2008/11/21 -

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Media Coverage 22

東北大、摩耗予測式

日刊工業新聞

2020/12/22

Type: Newspaper, magazine
数十nm領域の摩耗量予測式を提案、微小機械の長寿命化に期待

日経クロステック電子版

2020/12/14

Type: Newspaper, magazine
東北大、微小機械システムの摩耗量を予測式提案に成功

航空新聞社WING電子版

2020/12/09

Type: Newspaper, magazine
東北大、精密な微小機械システムにおいて材料の摩耗量を予測できる理論式を提案

日本経済新聞電子版

2020/12/08

Type: Newspaper, magazine
DLC摩耗減らす東北大スパコンで設計指針

日刊工業新聞

2019/12/10

Type: Newspaper, magazine
硬質炭素材の摩耗原因を解明

日経産業新聞

2019/12/02

Type: Newspaper, magazine
東北大、高耐久性ダイヤモンドライクカーボンの設計指針を提案

日本経済新聞電子版

2019/11/16

Type: Newspaper, magazine
驚きの性能!東北大が新たに導入したスーパーコンピューターに迫る

東日本放送スーパーJチャンネルみやぎ

2018/09/20

Type: TV or radio program
スパコン「MASAMUNE-IMR」公開計算材料学で世界的リードを

東北大学新聞

2018/07/20

Type: Newspaper, magazine
材料設計に特化したスパコン、東北大で来月稼働

ニュースイッチ、Livedoor ニュース、Line News、Goo Newsなど

2018/07/15

Type: Internet
材料設計に特化スパコン稼働

日刊工業新聞

2018/07/13

Type: Newspaper, magazine
愛称は「MASAMUNE-IMR」=新スパコン8月始動-東北大

時事ドットコムニュース、Yahoo Newsなど

2018/07/12

Type: Internet
仙台から世界へ！、”政宗スパコン”材料開発の研究に貢献

仙台放送プライムニュース

2018/07/12

Type: TV or radio program
東北大研究所に新スパコン導入へ

NHKてれまさむね

2018/07/12

Type: TV or radio program
東北大、新スーパーコンピューティングシステムの愛称を"MASAMUNE-IMR"に決定

日本経済新聞、Yahoo News、Line News、Infoseek News、BIGLOBE News、Livedoorニュース、Excite Newsなど

2018/05/17

Type: Internet
“独眼竜”伊達政宗をデザインした東北大学のスパコンが「カッコ良すぎ」話題に、作者に聞く

大人んサー、Yahoo News、Line News、Infoseek Newsなど

2018/05/13

Type: Internet
スーパーコンピューティングシステムの愛称を募集します。

朝日新聞、毎日新聞など40社以上

2018/02/22

Type: Internet
自分にしかできないことを見つけてほしい

TCC

2013/04/01

Type: Newspaper, magazine
さらば安直使用研磨剤Ce 視点を変えて装置側からアプローチ

日経ものづくり

2011/01/01

Type: Newspaper, magazine
ガラス研磨材レアアース

読売新聞

2010/12/15

Type: Newspaper, magazine
ガラス研磨砥粒 “脱・酸化セリウム推進”

日刊工業新聞

2010/07/19

Type: Newspaper, magazine
東北大、理論計算でPDPを長寿命化できる蛍光体の保護膜を設計

日経ナノテクノロジー

2005/06/10

Type: Newspaper, magazine

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