TOHOKU UNIVERSITY Researchers - Nozomu Hatakeyama

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Nozomu Hatakeyama

Section

New Industry Creation Hatchery Center

Job title

Specially Appointed Professor(Research)

Degree

博士(理学) (The University of Tokyo)

researchmap

https://researchmap.jp/read0191512

J-GLOBAL ID

200901058361223574

Research History 2

2006/10 - Present

東北大学大学院工学研究科　准教授
1999/04 - 2006/09

東北大学流体科学研究所　助手

Education 2

The University of Tokyo　Graduate School, Division of Science　物理学

- 1999/03
The University of Tokyo　Faculty of Science　物理学

- 1994/03

Professional Memberships 9

日本原子力学会
日本マイクログラビティ応用学会
触媒学会
日本コンピュータ化学会
日本トライボロジー学会
化学工学会
電気化学会
Japan Society of Fluid Mechanics
The Physical Society of Japan

︎Show all ︎Show first 5

Research Interests 1

Multiscale Simulation

Research Areas 4

Natural sciences / Mathematical physics and basic theory / Fluid Dynamics
Nanotechnology/Materials / Material fabrication and microstructure control /
Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Electronic devices and equipment / Computational Chemistry
Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Fluid engineering / Computational Fluid Dynamics

Awards 3

SAE International Special Recognition Award

2016/12　SAE/JSAE Technical Committee
The Merck Award For Outstanding Scientific Contribution to the Display Technology

2010/10　Merck Advanced Technologies Ltd.
日本コンピュータ化学会2007年度論文賞

2008/05/22　日本コンピュータ化学会

Papers 211

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
Experimental and numerical evaluation of temperature variation by frictional heating at the interface between snow and ski Peer-reviewed

OKAJIMA Junnosuke, OKABE Takahiro, MIYAMOTO Naoto, MORIMOTO Tatsuo, TSUNODA Kazuhiko, HATAKEYAMA Nozomu

Journal of Biomechanical Science and Engineering　2020
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jbse.19-00507 　

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To evaluate the frictional heating effect during ski gliding by temperature measurement, a temperature measurement system was developed and evaluated numerically and experimentally. The portable temperature measurement system with high temperature resolution and accuracy consisted of thermistors and a portable logger with a 24-bit A–D convertor. The thermistors were inserted in a hole in the ski board with thermal conductive adhesive. By using numerical simulation, the difference between the interface temperature and the averaged temperature in the sensing region was evaluated. The temperature difference was proportional to the value of frictional heat generation, and the maximum difference in the experimental range in this study was 0.17 K. To test the developed system, a gliding experiment was conducted at Shinjo Cryospheric Environment Laboratory. Three thermistors were installed in the ski board, and a moving object was constructed on the ski. By pulling the moving object with a guide wire, the moving object was glided, and the interfacial temperature was recorded. In the case of a total weight of 54 kg, which was near the optimal weight, the thermistor installed near the heel position had a large increment of temperature. In addition, similar temperature increments were observed during the acceleration phase of the moving object. After the acceleration phase, the gradient of the temperature increment changed. It was inferred that the variation of gradient was affected by the variation of the force balance on the moving object. This suggests that the local contact condition and friction might be estimated through temperature measurement.
Graphene-based ordered framework with a diverse range of carbon polygons formed in zeolite nanochannels Peer-reviewed

Hirotomo Nishihara, Hiroyuki Fujimoto, Hiroyuki Itoi, Keita Nomura, Hideki Tanaka, Minoru T. Miyahara, Patrick A. Bonnaud, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyama, Akira Miyamoto, Kazutaka Ikeda, Toshiya Otomo, Takashi Kyotani

Carbon　129　854-862　2018/04/01
Publisher: Elsevier Ltd
DOI： 10.1016/j.carbon.2017.12.055 　

ISSN： 0008-6223
Race course profiling of the cross country ski using kinematic GNSS

MIYAMOTO Naoto, TAKEDA Masaki, MORIMOTO Tatsuo, MIURA Ryuji, HATAKEYAMA Nozomu, MIYAMOTO Akira, HARIYAMA Masanori, STÖGGL Thomas, OHTONEN Olli, LEMMETTYLLÄ Teemu, LINNAMO Vesa, Josef Stefan Josef

The Proceedings of the Symposium on sports and human dynamics　2018　C-31　2018
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmeshd.2018.c-31 　

eISSN： 2432-9509

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We have measured the 3D course profile of a cross-country ski course at Vuokatti in Finland using a survey-grade real-time kinematic GPS, Trimble R8, which has millimeter-level positioning accuracy. We have also measured the course profile at the same time using three GPS/GNSS receivers, AT-H-02, Physilog4 and Galaxy S5, and compared the positioning accuracy with Trimble R8 as gold standard. The AT-H-02 is a portable post-processing kinematic GNSS receiver especially for sport purpose. The Physilog4 is a portable differential GPS and the Galaxy S5 is a smartphone with built-in assisted GNSS. From the measurement results it was found that only the AT-H-02 can measure the course profile with millimeter-level positioning accuracy as well as the Trimble R8. The Physilog4 and Galaxy S5 have a few-meter positioning accuracy, which is not enough for 3D course profile measurement of cross-country ski race.
Motion Analysis of the Cross Country Ski Race using Kinematic GNSS

MIYAMOTO Naoto, TAKEDA Masaki, MORIMO Tatsuo, OKUSHI Kotaro, MIURA Ryuji, SUZUKI Ai, HATAKEYAMA Nozomu, MIYAMOTO Akira, HARIYAMA Masanori, Stöggl Thomas

The Proceedings of the Symposium on sports and human dynamics　2017　C-2　2017
Publisher: The Japan Society of Mechanical Engineers
DOI： 10.1299/jsmeshd.2017.c-2 　

eISSN： 2432-9509

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Since kinematic Global Navigation Satellite System (GNSS) has highly accurate positioning ability, it has been used for sports kinesiology such as 3D movement measurement and analysis. Unlike camcorders, GNSS loggers must be attached to measuring subjects, most of which are bodies of athletes and their tools. Therefore we have developed a compact and lightweight GNSS logger named AT-H-02 with post-processed kinematic mode. The purpose of this report is to analyze the motion of a high-level cross country skier. By using the AT-H-02, we measured positioning data of Mr. Petter Eliassen who won the 1st prize at Reistadlopet 50km cross country ski race held in northern Norway at 3rd April 2017. From the motion analysis, we obtained many interesting implication such as slope angle vs. velocity relation.
Accurate temperature measurement of interface between ski and snow surface for frictional heating evaluation Peer-reviewed

Junnosuke Okajima, Takahiro Okabe, Naoto Miyamoto, Tatsuo Morimoto, Nozomu Hatakeyama, Kazuhiko Tsunoda, Tsutomu Sasaki, Kenji Kosugi, Katsumi Ito, Masatoshi Suzuki, Tetsuo Shoji, Shigenao Maruyama, Akira Miyamoto, Akihiro Isomura

Science and Skiing　5　394-400　2017
Development of a method to lower recontamination after chemical decontamination by depositing Pt nano particles: (II) consideration of the Pt effect on oxide composition Peer-reviewed

Tsuyoshi Ito, Hideyuki Hosokawa, Toru Kawasaki, Yukie Ishizawa, Kenji Inaba, Nozomu Hatakeyama, Akira Miyamoto

JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY　54　(3)　312-321　2017

DOI： 10.1080/00223131.2016.1262296 　

ISSN： 0022-3131

eISSN： 1881-1248
Temperature Dependence of Nanoconfined Water Properties: Application to Cementitious Materials Peer-reviewed

Patrick A. Bonnaud, Hegoi Manzano, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyama, Akira Miyamoto

JOURNAL OF PHYSICAL CHEMISTRY C　120　(21)　11465-11480　2016/06

DOI： 10.1021/acs.jpcc.6b00944 　

ISSN： 1932-7447
Development of Artificial Intelligence Integrated Ultra-Accelerated Quantum Chemical Molecular Dynamics Method and Its Application to Rechargeable Battery Process

Miyano Masayuki, Sato Manami, Obara Yukiko, Ishizawa Yukie, Sato Emi, Inaba Kenji, Bonnaud Patrick, Miura Ryuji, Suzuki Ai, Miyamoto Naoto, Hatakeyama Nozomu, Hariyama Masanori, Miyamoto Akira, Miyuki Takuhiro, Koyama Akira, Eda Nobuo, Nagai Ryo, Ota Akira

JSAP Annual Meetings Extended Abstracts　2016.1　358-358　2016/03/03
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/jsapmeeting.2016.1.0_358 　

eISSN： 2436-7613
Development of Ultra Accelerated Quantum Chemical Molecular Dynamics Method and Its Application to Semiconductor Process

Inaba Kenji, Sato Emi, Sato Manami, Obara Yukiko, Ishizawa Yukie, Miyano Masayuki, Miura Ryuji, Bonnaud Patrick, Suzuki Ai, Miyamoto Naoto, Hatakeyama Nozomu, Hariyama Masanori, Miyamoto Akira

JSAP Annual Meetings Extended Abstracts　2016.1　2946-2946　2016/03/03
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/jsapmeeting.2016.1.0_2946 　

eISSN： 2436-7613
Artificial Intelligence Integrated First Principle Parameter Determination for the Ultra Accelerated Quantum Chemical Molecular Dynamics Method

Sato Manami, Inaba Kenji, Ishizawa Yukie, Obara Yukiko, Sato Emi, Miyano Masayuki, Alain Bonnaud Patrick, Miura Ryuji, Suzuki Ai, Miyamoto Naoto, Hatakeyama Nozomu, Hariyama Masanori, Miyamoto Akira

JSAP Annual Meetings Extended Abstracts　2016.1　343-343　2016/03/03
Publisher: The Japan Society of Applied Physics
DOI： 10.11470/jsapmeeting.2016.1.0_343 　

eISSN： 2436-7613
Development of a method to lower recontamination after chemical decontamination by depositing Pt nano particles: (I) Consideration of the suppression mechanism using a quantum dynamics calculation Peer-reviewed

Tsuyoshi Ito, Toshimasa Ohashi, Hideyuki Hosokawa, Tooru Kawasaki, Motohiro Aizawa, Yukie Ishizawa, Kenji Inaba, Nozomu Hatakeyama, Akira Miyamoto

JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY　53　(6)　831-841　2016

DOI： 10.1080/00223131.2015.1077169 　

ISSN： 0022-3131

eISSN： 1881-1248
Confined Water in Nanoporous Silica: Application to Humidity Sensors Peer-reviewed

Patrick A. Bonnaud, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyama, Akira Miyamoto

2016 IEEE 16TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO)　270-272　2016
Particulate Matter Formation Dynamics as Investigated by Ultra-Accelerated Quantum Chemical Molecular Dynamics Coupled with Canonical Monte Carlo Method

Akira Miyamoto, Kenji Inaba, Yukiko Obara, Yukie Ishizawa, Emi Sato, Mai Sase, Patrick Bonnaud, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyama, Jun Hashimoto, Kazuhiro Akihama

SAE Technical Papers　2016/01/01

DOI： 10.4271/2016-01-0553 　
Mechanism Elucidation of Binding, Transport and Metabolism of Biomolecules by Computational Chemistry Peer-reviewed

Masahiro Kohno, Nozomu Hatakeyama, Toshiaki Kamachi, Akira Miyamoto

Journal of Computer Chemistry, Japan　15　(6)　232-234　2016

DOI： 10.2477/jccj.2016-0059 　
Development of Biofilm Growth Simulation based on Multiscale Computational Chemistry Peer-reviewed

Nozomu Hatakeyama, Chieko Nagayama, Hokuto Hata, Yukie Ishizawa, Ryo Sato, Patrick Bonnaud, Ryuji Miura, Ai Suzuki, Akira Miyamoto

Journal of Computer Chemistry, Japan　15　(6)　221-222　2016

DOI： 10.2477/jccj.2016-0060 　
Multiscale, Multiphysics Computational Chemistry Methods Based on Artificial Intelligence Integrated Ultra-Accelerated Quantum Molecular Dynamics for the Application to Automotive Emission Control Peer-reviewed

Akira Miyamoto, Kenji Inaba, Yukie Ishizawa, Manami Sato, Rei Komuro, Masashi Sato, Ryo Sato, Patrick Bonnaud, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyama, Masanori Hariyama

SAE International Journal of Engines　9　(4)　2434-2441　2016
Publisher: SAE International
DOI： 10.4271/2016-32-0067 　

ISSN： 1946-3944 1946-3936
Interaction grand potential between calcium-silicate-hydrate nanoparticles at the molecular level Peer-reviewed

Patrick A. Bonnaud, Christophe Labbez, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyama, Akira Miyamoto, Krystyn J. Van Vliet

NANOSCALE　8　(7)　4160-4172　2016

DOI： 10.1039/c5nr08142d 　

ISSN： 2040-3364

eISSN： 2040-3372
Theoretical investigation of the interactions in binding pocket of Reverse Transcriptase Peer-reviewed

Kamlesh Kumar Sahu, Nozomu Hatakeyama, Akira Miyamoto

SAUDI JOURNAL OF BIOLOGICAL SCIENCES　22　(6)　719-724　2015/11

DOI： 10.1016/j.sjbs.2014.12.011 　

ISSN： 1319-562X
Tight-binding quantum chemical molecular dynamics of oxygen migration of rh-supporting CeO2 Surfaces Peer-reviewed

Ai Suzuki, Ryuji Miura, Nozomu Hatakeyama, Akira Miyamoto

Twin Research and Human Genetics　1704　(3)　2014/11/06
Publisher: Cambridge University Press
DOI： 10.1557/opl.2014.807 　

ISSN： 1839-2628 1832-4274
A New Approach for Error Reduction in the Volume Penalization Method Peer-reviewed

Wakana Iwakami, Yuzuru Yatagai, Nozomu Hatakeyama, Yuji Hattori

COMMUNICATIONS IN COMPUTATIONAL PHYSICS　16　(5)　1181-1200　2014/11

DOI： 10.4208/cicp.220513.070514a 　

ISSN： 1815-2406

eISSN： 1991-7120
A computational chemistry approach for friction reduction of automotive engines Peer-reviewed

Yusuke Morita, Satoshi Jinno, Motoichi Murakami, Nozomu Hatakeyama, Akira Miyamoto

INTERNATIONAL JOURNAL OF ENGINE RESEARCH　15　(4)　399-405　2014/06

DOI： 10.1177/1468087413488882 　

ISSN： 1468-0874

eISSN： 2041-3149
Multiscale, multiphysics simulators based on ultra-accelerated quantum chemical molecular dynamics for automotive battery technologies

Miyamoto Akira, Miura Ryuji, Suzuki Ai, Hatakeyama Nozomu, Oono Yuka, Kobayashi Kenji, Kozawa Sumio, Hori Michio, Mark C. Williams

FISITA 2014 World Automotive Congress - Proceedings　2014
Publisher: FISITA
Rh-CeO2およびRh-ZrO2表面の酸素移動に関する量子化学的評価

鈴木愛, 三浦隆治, 畠山望, 宮本明

表面科学学術講演会要旨集　34　160-160　2014
Publisher: 公益社団法人日本表面科学会
DOI： 10.14886/sssj2008.34.0_160 　

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CeO₂は高い酸素吸蔵能を有する為自動車触媒に不可欠な触媒材料であり、その反応性は表面酸素の挙動に深く起因している。そこでCeO2(100), (110), (111)表面における最表面酸素の移動特性を量子分子動力学法を用いて調べ、Rhを担持させた場合の最表面酸素の動特性との差異を明らかにする試みを行った。また、CeO2と共に自動車触媒に多用されるZrO2表面においても同様に調査した。
Influence of the Sintering of Electrocatalysts and Decrease of Proton Conductivity on the Current-Voltage Performance in the High-Temperature Proton Exchange Membrane Fuel Cells (HT-PEMFC) Peer-reviewed

Ai Suzuki, Mark Williams, Yuka Oono, Ryuji Miura, Nozomu Hatakeyama, Michio Hori, Akira Miyamoto

COMPUTATIONAL STUDIES ON BATTERY AND FUEL CELL MATERIALS　61　(13)　7-22　2014

DOI： 10.1149/06113.0007ecst 　

ISSN： 1938-5862
Theoretical Assessment of Emission Efficiency of Eu#U2+#UR-doped Phosphors Based on Alkaline-Earth Network Peer-reviewed

Hiroaki Onuma, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

Journal of Ceramic Processing Research　14　(S1)　s48-s51　2013/06
Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Peer-reviewed

Ai Suzuki, Marc C. Williams, Kenji Inaba, Ryo Sato, Kotaro Okushi, Ryuji Miura, Nozomu Hatakeyama, Akira Miyamoto

Journal of Computer Chemistry, Japan　12　(1)　61-70　2013/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.2012-0008 　

ISSN： 1347-1767

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The electronic configuration between the interface of supported Rh and CeO₂ (111) surface was investigated by Tight Binding based Ultra Accelerated Quantum Chemical Molecular Dynamics method (TB-UAQCMD) at 1073 K. Time courses of bond energies of Rh-O (-Ce) plots for 5000 fs showed gradual increases of bond strength between oxygen and rhodium atoms in the uppersurface of the CeO₂ (111). This caused the anchoring effect of Rh-O (-Ce) bonds in the form of Rh-O (-Ce). Therefore total energies of the Ce-O bonds in the Rh/CeO₂ were found to become more stable than that in the pure CeO₂. The activation energy of grain growth of Rh/CeO₂ nanoparticles was estimated by this deviation in these Ce-O bond energies. Experimentally observed suppression in the grain growth of Rh/CeO₂ nanoparticles relative to those without Rh was quantitatively reproduced by three dimensional Kinetic Monte Carlo method (3D-KMC).
Anti-wear Chemistry of ZDDP and Calcium Borate Nano-additive. Coupling Experiments, Chemical Hardness Predictions, and MD Calculations Peer-reviewed

Jean Michel Martin, Tasuku Onodera, Maria-Isabel De Barros Bouchet, Nozomu Hatakeyama, Akira Miyamoto

TRIBOLOGY LETTERS　50　(1)　95-104　2013/04

DOI： 10.1007/s11249-013-0108-z 　

ISSN： 1023-8883

eISSN： 1573-2711
Quantum chemical molecular dynamics study of the water-gas shift reaction on a Pd/MgO(100) catalyst surface Peer-reviewed

Farouq Ahmed, Ryuji Miura, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto, Dennis R. Salahub

Journal of Physical Chemistry C　117　(10)　5051-5066　2013/03/14

DOI： 10.1021/jp310946x 　

ISSN： 1932-7447 1932-7455
A guideline for designing more durable catalysts based on the cohesive characteristics of 3d, 4d and 5d metals

Ai Suzuki, Parasuraman Selvam, Mark C. Williams, Ryuji Miura, Nozomu Hatakeyama, Akira Miyamoto

EFC 2013 - Proceedings of the 5th European Fuel Cell Piero Lunghi Conference　319-320　2013
Publisher: ENEA
Lubrication of iron oxide by adsorbed C18 fatty acids in vacuum: A quantum chemistry MD simulation

Sophie Loehle, Clotilde Minfray, Christine Matta, Thierry Le Mogne, Jean-Michel Martin, Raphaele Iovine, Yukiko Obara, Kenji Inaba, Ryuji Miura, Nozomu Hatakeyama, Akira Miyamoto

5th World Tribology Congress, WTC 2013　2　1612-1613　2013
Publisher: Politecnico di Torino (DIMEAS)
Development and accuracy of ultra-accelerated quantum chemical molecular dynamics method for a variety of tribological applications

Akira Miyamoto, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Sumio Kozawa, Mark C. Williams, Sophie Loehle, Clotilde Minfray, Jean M. Martin

5th World Tribology Congress, WTC 2013　1　713-716　2013
Publisher: Politecnico di Torino (DIMEAS)
Quantum chemical molecular dynamics approach to tribochemical reactions in lubrication processes

Akira Miyamoto, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama

Toraibarojisuto/Journal of Japanese Society of Tribologists　58　(9)　610-615　2013

ISSN： 0915-1168
A new method for characterization of porous structure without mercury; Application to porous materials of diesel particulate filters Peer-reviewed

Kazuki Nakamura, Kazushige Ohno, Michihisa Koyama, Akira Miyamoto, Nozomu Hatakeyama, Kotaro Okushi, Masayuki Miyano

SAE Technical Papers　2　2013

DOI： 10.4271/2013-01-0457 　
Computational chemistry study on the microscopic interactions between biomolecules and hydrophilic polymeric materials Peer-reviewed

Ryo Nagumo, Kazuki Akamatsu, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

Journal of Chemical Engineering of Japan　46　(7)　421-423　2013

DOI： 10.1252/jcej.12we212 　

ISSN： 0021-9592
Evaluation for sintering of electrocatalysts and its effect on voltage drops in high-temperature proton exchange membrane fuel cells (HT-PEMFC) Peer-reviewed

Ai Suzuki, Yuka Oono, Mark C. Williams, Ryuji Miura, Kenji Inaba, Nozomu Hatakeyama, Hiromitsu Takaba, Michio Hori, Akira Miyamoto

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY　37　(23)　18272-18289　2012/12

DOI： 10.1016/j.ijhydene.2012.09.016 　

ISSN： 0360-3199
Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers Peer-reviewed

Ryo Nagumo, Tatsunori Ito, Kazuki Akamatsu, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

POLYMER JOURNAL　44　(11)　1149-1153　2012/11

DOI： 10.1038/pj.2012.72 　

ISSN： 0032-3896
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
Assessment of the Antifouling Properties of Polyzwitterions from Free Energy Calculations by Molecular Dynamics Simulations Peer-reviewed

Ryo Nagumo, Kazuki Akamatsu, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH　51　(11)　4458-4462　2012/03

DOI： 10.1021/ie2029305 　

ISSN： 0888-5885
Restoration of p53-DNA interaction loss upon R273H mutation by CP-31398: an ultra accelerated quantum chemical molecular dynamics approach Peer-reviewed

Shah Md Abdur Rauf, Kamlesh Kumar Sahu, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Akira Miyamoto

MEDICINAL CHEMISTRY RESEARCH　21　(2)　239-244　2012/02

DOI： 10.1007/s00044-010-9514-z 　

ISSN： 1054-2523
A Theoretical Design of Surface Modifiers for Suppression of Membrane Fouling: Potential of Poly(2-methoxyethylacrylate) Peer-reviewed

Ryo Nagumo, Kazuki Akamatsu, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Hiromitsu Takaba, Akira Miyamoto

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN　45　(8)　568-570　2012

DOI： 10.1252/jcej.12we110 　

ISSN： 0021-9592
CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study Peer-reviewed

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

JOURNAL OF PHYSICAL CHEMISTRY C　115　(49)　24123-24132　2011/12

DOI： 10.1021/jp204348e 　

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
Multi-Level Computational Chemistry Study on Hydrogen Recombination Catalyst of Off-Gas Treatment System Peer-reviewed

Nozomu Hatakeyama, Mariko Ise, Kenji Inaba, Rie Yonemori, Hiromi Kikuchi, Kotaro Okushi, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Akira Miyamoto, Hidehiro Iizuka, Naoki Kumagai, Shuuichi Kanno, Toru Kawasaki

Proceedings of ICONE19　43115-1-43115-6　2011/05
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)　04DK02-1-04DK02-5　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)　04DP05-1-04DP05-5　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)　04DP06-1-04DP06-5　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
Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on diffusion and performance Peer-reviewed

Ai Suzuki, Unal Sen, Tatsuya Hattori, Ryuji Miura, Ryo Nagumo, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Mark C. Williams, Akira Miyamoto

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY　36　(3)　2221-2229　2011/02

DOI： 10.1016/j.ijhydene.2010.11.076 　

ISSN： 0360-3199
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
Porosity and Pt content in the catalyst layer of PEMFC: effects on diffusion and polarization characteristics Peer-reviewed

Ai Suzuki, Tatsuya Hattori, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Mark C. Williams, Akira Miyamoto

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE　5　(12)　1948-1961　2010/12

ISSN： 1452-3981
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
Influence of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation Peer-reviewed

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

Tribology Online　5　(3)　173-180　2010/09/15
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.
Theoretical Prediction of gamma Value of Protecting Layer Using Computational Quantum Chemistry Invited

Nozomu Hatakeyama, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Hiroshi Kajiyama, Akira Miyamoto

Proceedings of Future PDP Forum 2010　35-41　2010/08/21
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
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)　034009-1-034009-18　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
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
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 　
Study of Carrier Injection in PDOF/Ca Interface by using Carrier Transfer Simulation Method Peer-reviewed

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

IDW'10: PROCEEDINGS OF THE 17TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　303-306　2010

ISSN： 1883-2490
A Computational Chemistry Study on Relationship between Crystal Structure and Emission Property of Eu2+-doped Phosphors Peer-reviewed

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

IDW'10: PROCEEDINGS OF THE 17TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　283-286　2010

ISSN： 1883-2490
Computational Screening of Host Crystal for Phosphors: Correlation of Eu2+ Emission Wavelength with Stoichiometry Peer-reviewed

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

IDW'10: PROCEEDINGS OF THE 17TH INTERNATIONAL DISPLAY WORKSHOPS, VOLS 1-3　1093-1094　2010

ISSN： 1883-2490
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
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)　04DJ14-1-04DJ14-4　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)　04DK13-1-04DK13-5　2010

DOI： 10.1143/JJAP.49.04DK13 　

ISSN： 0021-4922

eISSN： 1347-4065
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)　04DP10-1-04DP10-6　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)　04DP11-1-04DP11-6　2010

DOI： 10.1143/JJAP.49.04DP11 　

ISSN： 0021-4922
Development and Application of Sintering Dynamics Simulation for Automotive Catalyst Peer-reviewed

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 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
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 graph theoretical approach for assessing bio-macromolecular complex structural stability Peer-reviewed

Carlos Adriel Del Carpio, Mihai Iulian Florea, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Eiichiro Ichiishi, Akira Miyamoto

JOURNAL OF MOLECULAR MODELING　15　(11)　1349-1370　2009/11

DOI： 10.1007/s00894-009-0494-1 　

ISSN： 1610-2940
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
Influence Analysis of Marangoni Convection on Nanoskeleton Formation

Nozomu Hatakeyama, Hokuto Hata, Mari Onodera, Yukie Hayashi, Yusuke Sato, Kotaro Okushi, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Toshio Sakai, Takeshi Endo, Hideki Sakai, Masahiko Abe, Naoto Hanyu, Hiroshi Fukui, Eiko Yamamoto, Naokiyo Koshikawa, Akira Miyamoto

Journal of The Japan Society of Microgravity Application　26　(4)　102-102　2009/10/19

ISSN： 0915-3616
Multiscale Simulation Based on Experimental-Integrated Computational Chemistry for Nanoskeleton Synthesis

Nozomu Hatakeyama, Kotaro Okushi, Mari Onodera, Yukie Hayashi, Yusuke Sato, Hokuto Hata, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Toshio Sakai, Takeshi Endo, Hideki Sakai, Masahiko Abe, Naoto Hanyu, Hiroshi Fukui, Eiko Yamamoto, Naokiyo Koshikawa, Akira Miyamoto

Journal of The Japan Society of Microgravity Application　26　(4)　103-103　2009/10/19

ISSN： 0915-3616
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
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
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
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
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
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
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

TSUBOI HIDEYUKI, KATO ASAMI, SATO HIROMI, HASEKURA FUMIE, ODA SAORI, SETOGAWA HIROSHI, ABE CHIE, CHUTIA ARNUBHIRAM, LV CHEN, ZHU ZIGANG, MIURA RYUJI, SUZUKI AI, SAHNOUN RIADH, KOYAMA MICHIHISA, HATAKEYAMA NOZOMU, ENDOU AKIRA, TAKABA HIROMITSU, DEL CARPIO CARLOS A, DEKA RAMESH C, KUBO MOMOJI, MIYAMOTO AKIRA

Jpn J Appl Phys　48　(4,Issue 2)　04C020.1-04C020.6　2009/04/25

DOI： 10.1143/JJAP.48.04C020 　

ISSN： 0021-4922
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)　1-6　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)　1-4　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)　1-5　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)　1-5　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
Computational study for designing high γ protecting layer: Development of a novel γ estimation method based on quantum chemistry

K. Serizawa, H. Onuma, H. Kikuchi, K. Suesada, M. Kitagaki, I. Yamashita, A. Suzuki, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, H. Kajiyama, A. Miyamoto

IDW '09 - Proceedings of the 16th International Display Workshops　3　1949-1952　2009
Calculation of viscosities of complex lubricants using ultra-accelerated quantum chemical molecular dynamics

Ugur Mart, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Akira Miyamoto

World Tribology Congress 2009 - Proceedings　621　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 　
機能性膜構造解析のための実験融合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

化学工学会研究発表講演要旨集　2009　664-664　2009
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2009f.0.664.0 　
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
CHALLENGE TOWARD MICROSTRUCTURE OPTIMIZATION OF IRREGULAR POROUS MATERIALS BY THREE-DIMENTIONAL POROUS STRUCTURE SIMULATOR Peer-reviewed

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

ADVANCES IN BIOCERAMICS AND POROUS CERAMICS　29　(7)　135-+　2009

ISSN： 0196-6219
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
Multi-level Simulation Study of Crystal Growth and Defect Formation Processes in SiC Peer-reviewed

Hirornitsu Takaba, Ai Sagawal, Miki Sato, Seika Ouchi, Yuko Yoshida, Yukie Hayashi, Erni Sato, Kenji Inaba, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Mornoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, Akira Miyamoto

SILICON CARBIDE AND RELATED MATERIALS 2007, PTS 1 AND 2　600-603　131-+　2009

DOI： 10.4028/3-908453-11-9.131 　

ISSN： 0255-5476
Computational Evaluation of Electrical Conductivity on SiC and The influence of Crystal Defects Peer-reviewed

Hideyuki Tsuboi, Megumi Kabasawa, Seika Ouchi, Miki Sato, Riadh Sahnoun, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hirornitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi Onda, Akira Miyamoto

SILICON CARBIDE AND RELATED MATERIALS 2007, PTS 1 AND 2　600-603　497-+　2009

DOI： 10.4028/3-908453-11-9 　

ISSN： 0255-5476
A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach Peer-reviewed

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

Tribology Online　3　(5)　280-284　2008/10
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.
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
A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase Peer-reviewed

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

Tribology Online　3　(2)　80-85　2008/04
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 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
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
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 Hatakeyama, 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
Development of Three-Dimensional Porous Structure Simulator POCO² for Simulations of Irregular Porous Materials Peer-reviewed

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

Journal of Computer Chemistry, Japan　7　(2)　55-62　2008/02
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.
A computational study on protecting layer of POP: Secondary electron emission property and surface structure

K. Serizawa, I. Yamashita, H. Onuma, H. Kikuchi, M. Kitagaki, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, H. Kajiyama, A. Miyamoto

IDW '08 - Proceedings of the 15th International Display Workshops　3　1861-1864　2008
Excitation energy transfer pathway in Eu-doped BaMgAl10O 17 and NaAl11O17; A theoretical approach

H. Onuma, H. Tanno, I. Yamashita, K. Serizawa, A. Suzuki, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, M. Kubo, H. Kajiyama, A. Miyamoto

IDW '08 - Proceedings of the 15th International Display Workshops　2　823-826　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 　
Multi-level Computational Chemistry Approach for Phase Change Behavior of Water induced by Laser Irradiation Peer-reviewed

Hiromitsu Takaba, Ayumi Nomura, Yumiko Sasaki, Keiko Chiba, Hokuto Hata, Kotaro Okushi, Ai Suzuki, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Masayoshi Kitada, Hajime Kabashima, Akira Miyamoto

Clean Technology 2008　487-490　2008
A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach Peer-reviewed

A. Endou, A. Nomura, Y. Sasaki, K. Chiba, H. Hata, K. Okushi, A. Suzuki, M. Koyama, H. Tsuboi, N. Hatakeyama, H. Takaba, M. Kubo, C. A. Del Carpio, M. Kitada, H. Kabashima, A. Miyamoto

Nanotechnology　3　713-716　2008
Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Mechanochemical Reaction of Micro-Bubble Induced by Shock Wave

N. Hatakeyama, A. Nomura, Y. Sasaki, K. Chiba, H. Hata, K. Okushi, A. Suzuki, M. Koyama, H. Tsuboi, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, M. Kitada, H. Kabashima, A. Miyamoto

CLEAN TECHNOLOGY 2008: BIO ENERGY, RENEWABLES, GREEN BUILDING, SMART GRID, STORAGE, AND WATER　491-494　2008
Multi-scale Simulation Approach for Polymer Electrolyte Fuel Cell Cathode Design Peer-reviewed

M. Koyama, D. Kim, B. Kim, T. Hattori, A. Suzuki, R. Sahnoun, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, C. A. Del Carpio, R. C. Deka, M. Kubo, A. Miyamoto

PROTON EXCHANGE MEMBRANE FUEL CELLS 8, PTS 1 AND 2　16　(2)　57-+　2008

DOI： 10.1149/1.2981843 　

ISSN： 1938-5862
Three-Dimensional DNS of Sound Generated by Oblique Collision of Vortex Rings

Yoshitaka Nakashima, Nozomu Hatakeyama, Osamu Inoue

AIAA Paper　2007/05

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AIAA-2007-3502 13th AIAA/CEAS Aeroacoustics Conference (28th AIAA Aeroacoustics Conference) May 21-23, 2007, Roma, Italy
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
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
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 　
半導体プロセス設計のための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, 畠山望, 遠藤明, 高羽洋充, Del Carpio Carlos A., 宮本明

化学工学会研究発表講演要旨集　2007　508-508　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.508.0 　
大規模複雑系のための高速化量子分子動力学法に基づく電気伝導度、熱伝導度および熱電特性推算シミュレータの開発

坪井秀行, 扇谷恵, Chutia Arunabhiram, 朱志剛, 呂晨, 古山通久, 畠山望, 遠藤明, 高羽洋充, 久保百司, Del Carpio Carlos, 宮本明

化学工学会研究発表講演要旨集　2007　538-538　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.538.0 　
多孔質触媒微細構造キャラクタリゼーションのための計算化学手法の開発と応用

古山通久, 大串巧太郎, 服部達哉, 石本良太, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 久保百司, Del Carpio Carlos A., 宮本明

化学工学会研究発表講演要旨集　2007　740-740　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.740.0 　
宇宙環境下でのナノスケルトン合成のためのマルチスケール計算化学シミュレーション

畠山望, 大串巧太郎, 坪井秀行, 古山通久, 遠藤明, 高羽洋充, 久保百司, Del Carpio Carlos A., 佐野智, 越川尚清, 小林智之, 田中哲夫, 宮本明

化学工学会研究発表講演要旨集　2007　127-127　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.127.0 　
反応ダイナミクスの解明を目的とした時間発展加速化分子動力学法の開発

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

化学工学会研究発表講演要旨集　2007　86-86　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.86.0 　
溶解性有機物による膜ファウリング現象のマルチスケールシミュレーション

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

化学工学会研究発表講演要旨集　2007　795-795　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.795.0 　
希土類系材料のための大規模電子状態計算手法の開発と応用

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

化学工学会研究発表講演要旨集　2007　85-85　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.85.0 　
計算化学手法による人工透析膜の生体適合性の検討 Peer-reviewed

小池博之, 宮本明, 坪井秀行, 古山通久, 畠山望, 遠藤明, 高羽洋充, 久保百司, Del Carpio Carlos A., 一本松正道

化学工学会研究発表講演要旨集　2007　(0)　408-408　2007
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2007.0.408.0 　
Temperature Dependency of Host Emission from BaMgAl₁₀O₁₇ and Its Relationship with Geometrical Structure Peer-reviewed

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

Proceedings of The 14th International Display Workshops　965-968　2007
Defect Levels in BaMgAl₁₀O₁₇ and SrMgAl₁₀O₁₇: Theoretical and Experimental Approaches Peer-reviewed

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

Proceedings of The 14th International Display Workshops　2143-2146　2007
Development of Electron Emission Simulator for Protecting Layer''s Surface of Plasma Display Panel Peer-reviewed

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

Proceedings of The 14th International Display Workshops　169-172　2007
Development of an Electrical Conductivity Simulator for Metal Oxides Based on Tight-Binding Quantum Chemistry Theory Peer-reviewed

Zhigang Zhu, Kazumi Serizawa, Arunabhiram Chutia, Hiromi Kikuchi, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

Proceedings of The 14th International Display Workshops　173-176　2007
Development of Large-Scale Quantum Chemical Molecular Dynamics Simulator and Its Application to PDP Materials Peer-reviewed

Akira Endou, Kazumi Serizawa, Kei Ogiya, Hiroaki Onuma, Tasuku Onodera, Chen Lv, Hiromi Kikuchi, Ai Suzuki, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

Proceedings of The 14th International Display Workshops　177-180　2007
Effect of Surface Contamination on Destruction and Recrystallization Dynamics of MgO Protecting Layer in Plasma Display Panel by Molecular Dynamics Simulation Method Peer-reviewed

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

Proceedings of The 14th International Display Workshops　787-790　2007
Development of Monta Program for Material and Process Design in Organic Electroluminescence and Plasma Display Panel

TAKABA HIROMITSU, SETOGAWA HIROSHI, KIKUCHI HIROMI, HAYASHI YUKIE, OGIYA KEI, ONUMA HIROAKI, LV CHEN, RIADH SAHNOUN, KOYAMA MICHIHISA, TSUBOI HIDYUKI, HATAKEYAMA NOZOMU, ENDOU AKIRA, KUBO MOMOJI, DEL CARPIO CARLOS A, KAJIYAMA HIROSHI, SHINODA TSUTAE, MIYAMOTO AKIRA

Proc Int Disp Workshops　14th　(Vol.2)　1101-1104　2007

ISSN： 1883-2490
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
Development of three-dimensional porous structure simulator for optimizing microstructure of SOFC anode Peer-reviewed

M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, A. Miyamoto

ECS Transactions　7　(1)　2057-2064　2007

DOI： 10.1149/1.2729319 　

ISSN： 1938-5862 1938-6737
Direct Navier-Stokes Simulation of Acoustic Waves Radiated from an Airfoil in a Uniform Flow

Nozomu Hatakeyama, Osamu Inoue

Proceedings of the 3rd International Symposium on Transdisciplinary Fluid Integration (TFI-2006)　53-54　2006/06

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June 12-13, 2006, Matsushima, Miyagi, Japan
Direct Numerical Simulation of Noise from an Airfoil in a Uniform Flow

Nozomu Hatakeyama, Osamu Inoue

AIAA Paper　2006/05

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AIAA 2006-2504 12th AIAA/CEAS Aeroacoustics Conference (27th AIAA Aeroacoustics Conference) May 8-10, 2006, Cambridge, Massachusetts, USA
Sound Generation by Two Cylinders in a Flow

Osamu Inoue, Nozomu Hatakeyama, Masaaki Mori, Wakana Iwakami

Proceedings of the 11th Asian Congress of Fluid Mechanics　2006/05
Aeolian tones radiated from flow past two square cylinders in tandem Peer-reviewed

O Inoue, M Mori, N Hatakeyama

PHYSICS OF FLUIDS　18　(4)　046101　2006/04

DOI： 10.1063/1.2187446 　

ISSN： 1070-6631
Aeolian tones radiated from flow past two square cylinders in a side-by-side arrangement Peer-reviewed

O Inoue, W Iwakami, N Hatakeyama

PHYSICS OF FLUIDS　18　(4)　046104　2006/04

DOI： 10.1063/1.2191847 　

ISSN： 1070-6631
Robotic path planning and protein complex modeling considering low frequency intra-molecular loop and domain motions.

Carlos A Del Carpio, Pei Qiang, Eiichiro Ichiishi, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Genome informatics. International Conference on Genome Informatics　17　(2)　270-8　2006

ISSN： 0919-9454

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A novel algorithm is introduced to deal with intra-molecular motions of loops and domains that undergo proteins at interaction with other proteins. The methodology is based on complex energy landscape sampling and robotic motion planning. Mapping high flexibility regions on the protein underlies the proposed algorithm. This is the first time this type of research has been reported. Application of the methodology to several protein complexes where remarkable backbone rearrangement is observed shows that the new algorithm is able to deal with the problem of change of backbone conformation at protein interaction. We have implemented the module within the system MIAX (Macromolecular interaction assessment computer system) and together with our already reported soft and flexible docking algorithms we have developed a powerful tool for protein function analysis as part of wide genome function evaluation.
Sound Generation from a Pair of Square Cylinders

W Iwakami, N Hatakeyama, O Inoue

Proceedings of the 5th International Symposium on Advanced Fluid Information (AFI-2005)　49-50　2005/12
Passive Control of Wakes and Aeolian Tones Generated by a Square Cylinder in a Uniform Flow

Yoshitaka Nakashima, Nozomu Hatakeyama, Osamu Inoue

Proceedings of the 3rh International Conference on Vortex Flows and Vortex Models (ICVFM2005)　64-67　2005/11

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Nov. 21-23, 2005, Yokohama, Japan
Vortex Flow past a Pair of Square Cylinders and Sound Generation

Wakana Iwakami, Nozomu Hatakeyama, Osamu Inoue

Proceedings of the 3rh International Conference on Vortex Flows and Vortex Models (ICVFM2005)　323-328　2005/11

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Nov. 21-23, 2005, Yokohama, Japan
Direct Numerical Simulation of Sound Generated by the Interaction between Vortex Wake and Solid Surface Invited

Masaaki Mori, Nozomu Hatakeyama, Osamu Inoue

Proceedings the 6th Asian Computational Fluid Dynamics Conference (ACFD6)　2005/10

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Oct. 24-27, 2005, Taipei, Taiwan
Computation Study of Aeolian Tones Peer-reviewed

Osamu Inoue, Nozomu Hatakeyama, Ayaka Imamura, Tomohiro Irie, Sakari Onuma

Proceedings of the 4th European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2004)　2004/07

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July 24-28, 2004, Jyvaskyla, Finland http://www.mit.jyu.fi/eccomas2004/ ISBN:951-39-1868-8 ISBN:951-39-1869-6 (CD-ROM)
Computation of Sound from an Inclined Obstacle

Osamu Inoue, Ayaka Imamura, Nozomu Hatakeyama

Proceedings of the Parallel Computational Fluid Dynamics Conference 2004 (Parallel CFD 2004)　2004/05

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May 24-27, 2004, Gran Canaria, Spain
A novel application of Curle's acoustic analogy to aeolian tones in two dimensions Peer-reviewed

N Hatakeyama, O Inoue

PHYSICS OF FLUIDS　16　(5)　1297-1304　2004/05

DOI： 10.1063/1.1687412 　

ISSN： 1070-6631
Theoretical Prediction of Aerodynamic Sound Generated by the Flow around an Airfoil

Masaaki Mori, Nozomu Hatakeyama, Osamu Inoue

Proceedings of the 8th Japan-Russia Joint Symposium on Computational Fluid Dynamics　16-17　2003/09

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Sep. 24-26, 2003, Sendai, Japan
Direct Numerical Simulation of Aerodynamic Noise around an Airfoil

Tomohiro Irie, Nozomu Hatakeyama, Osamu Inoue

Proceedings of the 8th Japan-Russia Joint Symposium on Computational Fluid Dynamics　2003　14-15　2003/09
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Sep. 24-26, 2003, Sendai, Japan
Numerical Analysis of Sound Generation by a Two-Dimensional Cylinder in a Uniform Flow

Ayaka Imamura, Nozomu Hatakeyama, Osamu Inoue

Proceedings of the 4th ASME/JSME Joint Fluids Engineering Conference　2003　300-301　2003/07
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Paper No. FEDSM2003-45754 July 6-11, 2003, Honolulu, Hawaii, USA
Control of aeolian tones radiated from a circular cylinder in a uniform flow Peer-reviewed

O Inoue, M Mori, N Hatakeyama

PHYSICS OF FLUIDS　15　(6)　1424-1441　2003/06

DOI： 10.1063/1.1571546 　

ISSN： 1070-6631
Numerical analysis of sound generation by a two-dimensionial cylinder in a uniform flow

Ayaka Imamura, Nozomu Hatakeyama, Osamu Inoue

Proceedings of the ASME/JSME Joint Fluids Engineering Conference　1　2161-2168　2003
Direct Navier-Stokes simulation of acoustic waves radiated by vortex-body interaction

N Hatakeyama, O Inoue, T Irie

COMPUTATIONAL FLUID DYNAMICS 2002　739-744　2003
Sound generation by a two-dimensional circular cylinder in a uniform flow Peer-reviewed

O Inoue, N Hatakeyama

JOURNAL OF FLUID MECHANICS　471　285-314　2002/11

DOI： 10.1017/S0022112002002124 　

ISSN： 0022-1120
Separation of reflected shock waves due to the secondary interaction with vortices: Another mechanism of sound generation Peer-reviewed

O Inoue, T Takahashi, N Hatakeyama

PHYSICS OF FLUIDS　14　(10)　3733-3744　2002/10

DOI： 10.1063/1.1507592 　

ISSN： 1070-6631
Analyses of Aerodynamic Sound by DNS Peer-reviewed

Nozomu Hatakeyama, Osamu Inoue

Proceedings of the 9th Asian Congress of Fluid Mechanics　2002/05

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Paper 125 May, 27-31, 2002, Isfahan, Iran
Direct Numerical Simulation of Aerodynamic Sound

Nozomu Hatakeyama, Sakari Onuma, Osamu Inoue

Proceedings of the 1st International Symposium on Advanced Fluid Information　462-465　2001/10
Direct Numerical Simulation of Aeolian Tones

Osamu Inoue, Nozomu Hatakeyama, Hiroyuki Hosoya, Hayato Shoji

AIAA Paper　2001-2132　2001/05

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AIAA 2001-2132, 11 pages 7th AIAA/CEAS Aeroacoustics Conference 5/28-30
Successive Interaction of a Shock Wave and Vortices

Osamu Inoue, Wataru Kamada, Nozomu Hatakeyama, Sakari Onuma

Proceedings of the 23rd International Symposium on Shock Wave　2001
A statistical law of velocity circulations in fully developed turbulence Peer-reviewed

K Yoshida, N Hatakeyama

IUTAM SYMPOSIUM ON GEOMETRY AND STATISTICS OF TURBULENCE　59　145-150　2001
DNS of sound generated by cylinder wakes

N Hatakeyama, H Hosoya, O Inoue

COMPUTATIONAL FLUID DYNAMICS 2000　537-542　2001
Statistical laws and vortex structures in fully developed turbulence Peer-reviewed

Tsutomu Kambe, Nozomu Hatakeyama

Fluid Dynamics Research　27　(4)　247-267　2000/10
Publisher: Elsevier Science B.V.
DOI： 10.1016/S0169-5983(00)00007-1 　

ISSN： 0169-5983
Statistical laws of velocity circulation in homogeneous turbulence Peer-reviewed

K Yoshida, N Hatakeyama

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN　69　(6)　1661-1671　2000/06

DOI： 10.1143/JPSJ.69.1661 　

ISSN： 0031-9015
Statistical properties of random distribution of strained vortices in turbulence

N Hatakeyama, T Kambe

ADVANCES IN TURBULENCE VII　46　339-342　1998
Statistical laws of random strained vortices in turbulence Peer-reviewed

Nozomu Hatakeyama, Tsutomu Kambe

Physical Review Letters　79　(7)　1257-1260　1997/01/01

DOI： 10.1103/PhysRevLett.79.1257 　

ISSN： 1079-7114 0031-9007

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Misc. 128

Tribology of Ski Wax Invited

Nozomu Hatakeyama

Journal of Japanese Society of Tribologists　64　(10)　614-619　2019/10
計算化学を用いた材料開発とバイオ分野への応用 Invited

Pharm Stage　18　(8)　47-52　2018/11
Computational Chemistry and High-Precision Measurement for Development of Ski Wax Invited

Nozomu Hatakeyama, Junnosuke Okajima, Takahiro Okabe, Naoto Miyamoto

Chemical Engineering of Japan　82　(2)　70-73　2018/02
Development of Mesoscale Tribological Simulator for Analyzing Break-in and Seizure Invited

Kotaro Okushi, Ryuji Miura, Ai Suzuki, Nozomu Hatakeyama, Akira Miyamoto

Journal of Society of Automotive Engineers of Japan　71　(11)　83-88　2017/11
Publisher: 自動車技術会
ISSN： 0385-7298
計算化学手法に基づくスキーワックスの開発と評価

畠山望, 宮本直人

公益社団法人日本化学会「R&D談話会195回」化学とスポーツ：競技者を⽀える材料開発　2017/10
ナノ粒子分散ナトリウムによる高速炉の安全性向上に関する研究(15)理論検討(その2)

佐藤愛美, 石澤由紀江, 張山昌論, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 宮本明, 斉藤淳一, 荒邦章

日本原子力学会春の年会予稿集(CD-ROM)　2016　2016
人工知能融合マルチスケール・マルチフィジックス計算化学手法の開発と応用

宮本明, BONNAUD Patrick, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論

触媒討論会討論会A予稿集　118th　2016

ISSN： 1343-9936
人工知能融合マルチスケール・マルチフイジックス計算化学手法の開発と自動車用触媒反応への応用

佐藤雅志, 佐藤愛美, 石澤由紀江, 佐藤亮, 大串巧太郎, BONNAUD Patrick, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

触媒討論会討論会A予稿集　118th　2016

ISSN： 1343-9936
人工知能融合触媒シンタリングシミュレータの開発と応用

佐藤亮, 佐藤愛美, 小室怜, 稲葉賢二, 大串巧太郎, ボノーパトリック, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

触媒討論会討論会A予稿集　118th　2016

ISSN： 1343-9936
人工知能手法を応用した超高速化量子化学計算のための第一原理パラメータ決定

佐藤愛美, 小室怜, 佐藤絵美, 佐藤亮, 稲葉賢二, ボノーパトリック, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

触媒討論会討論会A予稿集　118th　2016

ISSN： 1343-9936
人工知能融合マルチスケール・マルチフィジックス蓄電池シミュレータの開発と応用

畠山望, 佐藤愛美, 小室怜, 鈴木悦子, 宮野正之, 大串巧太郎, BONNAUD Patrick, 三浦隆治, 鈴木愛, 宮本直人, 張山昌論, 宮本明, 幸琢寛, 小山章, 江田信夫, 長井龍, 太田璋

触媒討論会討論会A予稿集　118th　2016

ISSN： 1343-9936
人工知能融合モンテカルロ法吸着シミュレーション手法の開発と応用

佐藤絵美, 佐藤愛美, 小原幸子, 石澤由紀江, 稲葉賢二, BONNAUD Patrick, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

触媒討論会討論会A予稿集　118th　2016

ISSN： 1343-9936
超高速量子分子動力学法によるススの触媒浄化反応

稲葉賢二, 栗原朋花, 佐藤愛美, 小室怜, BONNAUD Patrick, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

自動車技術会大会学術講演会講演予稿集(CD-ROM)　2016　2016

ISSN： 2189-4558
人工知能融合超高速化量子分子動力学法によるマルチスケール蓄電池シミュレーション

畠山望, 三浦隆治, 鈴木愛, 宮本直人, 張山昌論, 宮本明, 幸琢寛, 小山章, 江田信夫, 長井龍, 太田璋

自動車技術会大会学術講演会講演予稿集(CD-ROM)　2016　2016

ISSN： 2189-4558
人工知能融合超高速化量子分子動力学法の開発と蓄電池プロセスへの応用

宮野正之, 佐藤愛美, 小原幸子, 石澤由紀江, 佐藤絵美, 稲葉賢二, BONNAUD Patrick Alain, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明, 幸琢寛, 小山章, 江田信夫, 長井龍, 太田璋

応用物理学会春季学術講演会講演予稿集(CD-ROM)　63rd　2016

ISSN： 2758-4704
超高速量子分子動力学法のための人工知能融合第一原理パラメータ決定

佐藤愛美, 稲葉賢二, 石澤由紀江, 小原幸子, 佐藤絵美, 宮野正之, BONNAUD Patrick Alain, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

応用物理学会春季学術講演会講演予稿集(CD-ROM)　63rd　2016

ISSN： 2758-4704
高速量子化学計算のための第一原理パラメータ決定:人工知能手法の応用

佐藤愛美, 小室玲, 佐藤亮, 石澤由紀江, 小原幸子, 稲葉賢二, ボノーパトリック, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

化学工学会年会研究発表講演要旨集(CD-ROM)　81st　2016
人工知能融合マルチスケール・マルチフィジックス計算化学手法の開発と蓄電池プロセスへの応用

畠山望, 大串巧太郎, ボノーパトリック, 三浦隆治, 鈴木愛, 宮本直人, 張山昌論, 宮本明, 幸琢寛, 小山章, 江田信夫, 長井龍, 太田璋

化学工学会年会研究発表講演要旨集(CD-ROM)　81st　2016
人工知能融合超高速化量子分子動力学法の開発と触媒反応プロセスへの応用

石澤由紀江, 稲葉賢二, 小原幸子, 佐藤亮, 佐瀬舞, 佐藤愛美, ボノーパトリック, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

化学工学会年会研究発表講演要旨集(CD-ROM)　81st　2016
人工知能融合超高速化量子分子動力学法の開発と化学反応プロセスへの応用

稲葉賢二, 佐藤愛美, 小室怜, 石澤由紀江, 小原幸子, ボノーパトリック, 三浦隆治, 鈴木愛, 宮本直人, 畠山望, 張山昌論, 宮本明

化学工学会年会研究発表講演要旨集(CD-ROM)　81st　2016
Accurate temperature measurement of interface between ski and snow surface for frictional heating evaluation

J. Okajima, T. Okabe, N. Miyamoto, T. Morimoto, N. Hatakeyama, K. Tsunoda, T. Sasaki, K. Kosugi, K. Ito, M. Suzuki, T. Shoji, S. Maruyama, A. Miyamoto, A. Isomura

7th International Congress on Science and Skiing Book of Abstracts　56-57　2016
スキー用ワックスの開発―秘伝と計算化学の融合 Invited

Akihiro Isomura, Nozomu Hatakeyama, Yusuke Yaegashi

Chemical Education　63　(11)　532-535　2015/11
Publisher: 社団法人日本化学会
ISSN： 0386-2151
ICONE23-1005 QUANTUM CHEMICAL EVALUATION FOR THE STABILITY OF LIQUID SODIUM CONTAINING TITANIUM NANOPARTICLES

Suzuki Ai, Inaba Kenji, Ishizawa Yukie, Miura Ryuji, Hatakeyama Nozomu, Miyamoto Akira, Saito Jun-ichi, Ara Kuniaki

Proceedings of the ... International Conference on Nuclear Engineering. Book of abstracts : ICONE　2015　(23)　"ICONE23-1005-1"-"ICONE23-1005-7"　2015/05/17
Publisher: The Japan Society of Mechanical Engineers

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Recently, liquid sodium containing titanium nanoparticles (LSnanop) have attracted considerable attention. In this study, suspension state of Ti nanoparticle in liquid sodium was quantum chemically evaluated. The atomic interaction between Ti nanoparticles and sodium atoms in the liquid sodium medium was investigated. There were some literatures which gained quantum chemical insight into a nanoparticle with the surrounding sodium atom. However, liquid sodium medium itself together with a Ti nanoparticle under the realistic temperature has not yet been investigated theoretically. To overcome the problem of conventional theoretical method, we applied computationally low-load Tight Binding Quantum Chemical Molecular Dynamics (TB-QCMD) calculation method to investigate the suspension state of the Ti nanoparticle in liquid sodium metal.
計算化学を活用したスキーワックスの開発 Invited

84　10-11　2015/03
MTシンクロナイザーブラスリング摺動面に生成されるトライボフィルムによる摩擦・耐摩耗特性およびその生成機構解析

石崎啓太, GAJANAYAKE Ananda, 樋口智也, 樋口義明, 宮本明, 畠山望

石油製品討論会　2015　2015
二次電池技術開発支援のためのマルチスケール・マルチフィジックス計算化学 Invited

Ceramics Japan　49　(11)　936-943　2014/11
Publisher: 日本セラミックス協会
ISSN： 0009-031X
産業革新のための実践的計算化学―低炭素技術への応用 Invited

Oyo Buturi　83　(2)　116-120　2014/02
Publisher: 応用物理学会
ISSN： 0369-8009
中温型燃料電池（HT-PEMFC）用電極触媒の粒成長およびプロトン伝導低下が及ぼす電圧降下への影響

The Journal of Fuel Cell Technology　13　(3)　54-61　2014/01
Publisher: 燃料電池開発情報センター
ISSN： 1346-6623
量子分子動力学法による潤滑プロセスにおけるトライボケミカル反応の解明 Invited

Journal of Japanese Society of Tribologists　58　(9)　610-615　2013/09
量子化学が創る新しい化学工学 Invited

Chemical Engineering of Japan　77　(6)　382-386　2013/06
渦対の形成過程の数値解析 (オイラー方程式の数理 : カルマン渦列と非定常渦運動100年)

服部裕司, 中野わかな, 畠山望, 福本康秀

数理解析研究所講究録　1776　91-99　2012/02
Publisher: 京都大学
ISSN： 1880-2818
Electronic and Atomistic Roles of Cordierite Substrate in Sintering of Washcoated Catalysts for Automotive Exhaust Gas Emissions Control: Multiscale Computational Chemistry Approach based on Ultra-Accelerated Quantum Chemical Molecular Dynamics Method ・・・

Akira Miyamoto, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Sumio Kozawa, Athonu Chatterjee, Akira Okada

SAE Technical Papers　2012-01-1292　2012

DOI： 10.4271/2012-01-1292 　

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Electronic and Atomistic Roles of Cordierite Substrate in Sintering of Washcoated Catalysts for Automotive Exhaust Gas Emissions Control: Multiscale Computational Chemistry Approach based on Ultra-Accelerated Quantum Chemical Molecular Dynamics Method CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study
Experiment-Integrated Multi-scale, Multi-physics Computational Chemistry Methods for Silicon-Materials and Devices

MIYAMOTO Akira, NAGUMO Ryo, MIURA Ryuji, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, TAKABA Hiromitsu, KOZAWA Sumio

Technical report of IEICE. SDM　111　(249)　67-72　2011/10/13
Publisher: The Institute of Electronics, Information and Communication Engineers
ISSN： 0913-5685

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Computational chemistry is a new area of chemistry which has been created by a significant advance in theoretical chemistry and computer technology. By developing mesoscopic and macroscopic simulators in addition to atomistic and electronic simulators, multi-scale simulations of industrial products and processes can be performed. Development of multi-physics simulators such as chemical reaction dynamics, electrical conductivity, diffusions of ions and molecules, thermal conductivity, tribology, promotes the application of the simulators to a variety of industrial targets. In the present lecture results of applications to semiconductors and electronics are described including the mechanism of silicon oxidation to form Si-SiO_2 interface.
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
Volume Penalization法の誤差低減法

中野わかな, 畠山望, 服部裕司

第25回数値流体力学シンポジウム講演論文集　2011
Error Reduction Technique for the Volume Penalization Method

中野わかな, 畠山望, 服部裕司

第25回数値流体力学シンポジウム講演論文集　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.
Sintering Inhibition Mechanisms of Pt on Ceria Surface Using Ultra Accelerated Quantum Chemical Molecular Dynamics Study

ALAM Md. K., MIURA R., SUZUKI A., TSUBOI H., HATAKEYAMA N., ENDOU A., TAKABA H., KUBO M., MIYAMOTO A.

52　(6)　411-413　2010/09/04
Publisher: 触媒学会
ISSN： 0559-8958
Development and Modeling of Precious Metal Catalysts Supported on Rare Earth Containing Composite Oxides

ENDOU Akira, INABA Kenji, KUDO Naomi, HATAKEYAMA Nozomu, MIYAMOTO Akira, DOMAE Kazuhiko, TAEKSHIMA Shin-ichi

52　(2)　68-70　2010/03/10
Publisher: 触媒学会
ISSN： 0559-8958
22pEJ-11 Direct Numerical Simulation of Formation of a Vortex Pair

Hattori Y., Nakano W., Hatakeyama N.

Meeting abstracts of the Physical Society of Japan　65　(1)　339-339　2010/03/01
Publisher: The Physical Society of Japan (JPS)
ISSN： 1342-8349
触媒の劣化シミュレーション

鈴木愛, 畠山望, 高羽洋充, 宮本明

触媒　52　(1)　8-14　2010/01/15
Publisher: 触媒学会
ISSN： 0559-8958
Realistic Numerical Simulation of Vortex Pair Formation

Hattori Y., Nakano W. I., Hatakeyama N., Fukumoto Y.

2010　51-51　2010
Publisher: 日本流体力学会

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Formation of a vortex pair or ring from a nozzle by piston motion is regarded as one of the simplest and the most fundamental processes of vortex formation. However, in the experiments it is difficult to obtain vorticity distribution without certain amount of errors while in most of the numerical simulations the piston motion is only implicitly taken into account by imposing the inlet velocity profile. In this paper we perform a realistic direct numerical simulation of the vortex pair formation with high accuracy. The piston motion is explicitly taken into account by the volume penalization method. The two-dimensional incompressible Navier-Stokes equations are solved by the volume penalization method. For spatial differentiation the compact scheme is used for an open flow direction and the Fourier spectral method is used for the other direction. The results reveal the details of the formation process and the vorticity distribution of a vortex pair observed in the experiments. For Re=2300, L/D=1.4 the symmetric mode is close to Gaussian. The dipole and strain component are also observed.
Application of the volume penalization method to high-order accurate numerical scheme

Wakana Iwakami Nakano, Nozomu Hatakeyama, Yuji Hattori

日本流体力学会年会2010拡張要旨集　2010　268-268　2010
Publisher: 日本流体力学会

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The volume penalization method is one of applicable means to investigate numerically flows with complicated geometrical boundaries. In this study we research the behaviors of numerical errors occuring with the addition of volume penalization (VP) term to one-dimensional Burgers' equation, using 4th-order compact schemes in spacial discretization and the 4th-order runge-kutta method in time development. The volume penalization term has a mask function χ(x) describing boundary geometries and a parameter η called permeability. We adopted the step function as the χ(x) and changed the η from 10^<-2> to 10^<-5>. The results show that the numerical errors for Burgers' equation with VP term are much larger than that for it without one. The error becomes minimum at a number of grid points N which depend on η.
A Study of Volume Penalization Method Applied to High-Order Accurate Schemes

Wakana Iwakami Nakano, Nozomu Hatakeyama, Yuji Hattori

Seventh International Conference on Flow Dynamics Proceedings　138-139　2010
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　2009/10/30
Publisher: 燃料電池開発情報センター
ISSN： 1346-6623
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.
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.
Proposal of Performance Index for Microstructure Optimization of Solid Oxide Fuel Cell Anode based on Porous Structure Simulator

KOYAMA Michihisa, OGURA Teppei, NAGUMO Ryo, ISHIMOTO Takayoshi, FUKUNAGA Hiroshi, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, KUBO Momoji, MIYAMOTO Akira

觸媒 = Catalyst　51　(6)　432-434　2009/09/10
Publisher: 触媒学会
ISSN： 0559-8958
Miyamoto Laboratory, Tohoku University

MIYAMOTO A., TAKABA H., DEL CARPIO C. A., ENDOU A., HATAKEYAMA N., TSUBOI H., SUZUKI A., SAHNOUN R.

54　(8)　513-513　2009/08/15

ISSN： 0915-1168
SIM-01 MD SIMULATION ON THE RESPONSE SPEED OF HYDRAULIC FLUID(Simulations of Micro/Nano Scale Phenomena I,Technical Program of Oral Presentations)

TSUBOUCHI Toshiyuki, SETOGAWA Hitoshi, MART Ugur, SUZUKI Ai, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, Del CARPIO Carlos A., MIYAMOTO Akira

Proceedings of ... JSME-IIP/ASME-ISPS Joint Conference on Micromechatronics for Information and Precision Equipment : IIP/ISPS joint MIPE　2009　257-258　2009/06/17
Publisher: The Japan Society of Mechanical Engineers

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Hydraulic fluids of new concept, oily high bulk modulus fluids, have been developed. The new fluids are expected to improve hydraulic system performances. Response speed of hydraulic pressure attributing to fluid molecules' movement was tried to simulate by MD.
SIM-11 A NEW APPROACH ON CALCULATION OF VISCOSITIES OF COMPLEX LIQUIDS USING ULTRA-ACCELERATED QUANTUM CHEMICAL MOLECULAR DYNAMICS(Simulations of Micro/Nano Scale Phenomena III,Technical Program of Oral Presentations)

MART Ugur, TSUBOI Hideyuki, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, Del CARPIO Carlos A., TSUBOUCHI Toshiyuki, MIYAMOTO Akira

Proceedings of ... JSME-IIP/ASME-ISPS Joint Conference on Micromechatronics for Information and Precision Equipment : IIP/ISPS joint MIPE　2009　277-278　2009/06/17
Publisher: The Japan Society of Mechanical Engineers

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A new computational chemistry approach has been developed and improved for the viscosity prediction of liquids that based on the "Falling-ball" principles using classical molecular dynamics method. Calculated viscosities showed good agreement with experimentally reported values. The developed method was proved to be an effective tool for evaluating viscosity of complex liquids.
Theoretical Investigation on Counter ion Directed Asymmetric Gold Catalyzed Hydroamination : Reaction Mechanism and Origin of Enantioselectivity

MALANI H., SUZUKI A., SAHNOUN R., KOYAMA M., TSUBOI H., HATAKEYAMA N., ENDOU A., TAKABA H., DEL CARPIO C. A., KUBO M., MIYAMOTO A.

51　(2)　162-164　2009/03/10
Publisher: 触媒学会
ISSN： 0559-8958
Development and application of 3-D simulator for sintering and grain growth

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

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY　237　828-828　2009/03

ISSN： 0065-7727
固体高分子形燃料電池触媒層の輸送現象解明に向けた計算化学的解析

南雲亮, 金寶英, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, 高羽洋充, 久保百司, 宮本明, 小倉鉄平, 石元孝佳, 古山通久

化学工学会研究発表講演要旨集　2009　(0)　962-962　2009
Publisher: 公益社団法人化学工学会
DOI： 10.11491/scej.2009f.0.962.0 　
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　(5)　119-123　2009
Publisher: 公益社団法人日本化学会・情報化学部会
DOI： 10.11546/cicsj.27.119 　
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

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

分離技術　39　(3)　27-32　2009
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　34　(4)　212-219　2009
Publisher: THE MEMBRANE SOCIETY OF JAPAN
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.
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.
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
Computational chemistry for industrial innovation : applications to catalysts and catalysis

MIYAMOTO Akira, SUZUKI Ai, SAHNOUN Riadh, KOYAMA Michihisa, HATAKEYAMA Nozomu, ENDOU Akira, TAKABA Hiromitsu, DEL CARPIO Carlos A., KUBO Momoji

50　(2)　169-170　2008/03/10

ISSN： 0559-8958
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　14-19　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.
Influence of Organic Functional Groups on the Electrical Properties of Carbon Black - A Theoretical Study

CHUTIA A., ZHU Z., SAHNOUN R., TSUBOI H., KOYAMA M., HATAKEYAMA N., ENDOU A., TAKABA H., KUBO M., CARPIO C. A. Del, MIYAMOTO A.

2007　184-185　2007/09/19
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
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

希土類 = Rare earths　(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

希土類 = Rare earths　(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
Quantum chemical molecular dynamics study on the bond dissociation of excited water molecules

Akira Endou, Ayumi Nomura, Yumiko Sasaki, Keiko Chiba, Hokuto Hata, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Masayoshi Kitada, Shigeki Muroga, Akira Miyamoto

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY　233　204-204　2007/03

ISSN： 0065-7727
Quantum molecular dynamics and computational fluid dynamics study on phase change behavior of water under laser irradiation

Hiromitsu Takaba, Ayumi Nomura, Yumiko Sasaki, Keiko Chiba, Hokuto Hata, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Masayoshi Kitada, Shigeki Muroga, Akira Miyamoto

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY　233　103-103　2007/03

ISSN： 0065-7727
人工透析膜による血中タンパク質活性化への影響の計算化学的検討

小池博之, 坪井秀行, 古山通久, 畠山望, 遠藤明, 高羽洋充, 久保百司, 久保百司, DEL Carpio Carlos, 宮本明, 宮本明

触媒討論会討論会A予稿集　99th　2007

ISSN： 1343-9936
タンパク質の相互作用解析へのマルチスケール計算化学の応用

高羽洋充, 小池博之, 坪井秀行, 古山通久, 畠山望, 遠藤明, 久保百司, デルカルピオカルロス, 西島和三, 西島和三, 一本松正道, 一本松正道, 宮本明, 宮本明

日本蛋白質科学会年会プログラム・要旨集　7th　2007
Multi-level Combinatorial Computational Chemistry for Industrial Innovation

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

第1回堂山シンポジウムプロシーディング　2007

DOI： 10.1515/REVCE.2006.22.6.377 　
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
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, 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　89-94　2007

DOI： 10.5360/membrane.32.89 　
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
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.
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

DOI： 10.11477/mf.2425100059 　
反応表現機能付き分子動力学計算によるアミン溶液のCO₂吸収反応シミュレーション

栗原悠, 浅沼夏奈, 岩渕翼, ユッセフモハメドイスマエル, 坪井秀行, 古山通久, 畠山望, 遠藤明, 高羽洋充, 久保百司, DEL CARPIO Carlos, 清水信吉, 宮本明

分子シミュレーション討論会講演要旨集　20th　178-179　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六回：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
一様流中の並列二角柱周りから発生する音波

岩上わかな, 畠山望, 井上督

日本流体力学会年会講演論文集　2005　2005

ISSN： 1342-8004
並列二角柱周りの流れから発生する音の直接数値計算と理論予測

岩上わかな, 畠山望, 井上督

数値流体力学シンポジウム講演論文集(CD-ROM)　19th　2005

ISSN： 2433-2674
AM05-23-002 Direct Numerical Simulation of Sound Generated by the Interaction Betweeen Vortex Wake and Body

MORI Masaaki, HATAKEYAMA Nozomu, INOUE Osamu

2005　298-298　2005
Publisher: 日本流体力学会

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Aerodynamic sound generated by the interaction between a wake and a plate at Re=150 is studied by direct numerical simulation. The two-dimensional, unsteady, compressible Navier-Stokes equations are solved by a finite difference method. The wake was generated by a small square cylinder. The vertical offset between the wake and the plate was varied in the range 0-1.7 of plate chord. Depending on the vertical offset, the amplitude of the lift, the intensity and directivity of sound pressure vary.
Sound Generated form a Pair of Square Cylinders in a Uniform Flow

Wakana IWAKAMI, Nozomu HATAKEYAMA, Osamu INOUE

日本流体力学会年会2005講演論文集　AM05-23-001　2005
Numerical Simulation and Theoretical Prediction of Sound Generated by the Flow around Two Square Cylinders in a Side-by-Side Arrangement

Wakana IWAKAMI, Nozomu HATAKEYAMA, Osamu INOUE

第19回数値流体力学シンポジウム講演論文集　C9-3　2005
一様流中の並列二角柱周りから発生する渦と音波

岩上わかな, 今村綾花, 畠山望, 井上督

数値流体力学シンポジウム講演論文集(CD-ROM)　18th　2004

ISSN： 2433-2674
G222 Passive Control of Aeolian Tones Generated by a Square Cylinder in a Uniform Flow

NAKASHIMA Yoshitaka, HATAKEYAMA Nozomu, INOUE Osamu

2004　458-459　2004
Publisher: 日本流体力学会

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The sound generated by a square cylinder in a uniform flow and its control using a splitter plate attached to the cylinder are investigated by the direct solution of the two-dimensional compressible Navier-Stokes equations. The characteristic features of generated sound and vortex shedding from the cylinder are examined for different heights of the plate. The reults show that the vortical structure near the cylinder is changed by the plate, and the generated sound is also changed by the vortex motion around the cylinder. As the plate is closer to the upper surface of the cylinder, the sound waves are radiated more asymmetrically with respect to the direction of the uniform flow.
E114 Numerical Analysis of a flow past a three-dimensional circular cylinder

SHUMIYA Kanji, MORI Masaaki, HATAKEYAMA Nozomu, INOUE Osamu

2004　144-145　2004
Publisher: 日本流体力学会

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Flow fields around a three-dimensional finite-length circular cylinder are investigated by direct numerical simulation of the three-dimensional incompressible Navier-Stokes equations at a low Reynolds number. Results show that a transition from parallel vortex shedding to oblique vortex shedding is observed at L/D=100, 50, where L is the spanlength and D is the diameter of the cylinder. Periodic shedding of hairpin vortices is found at L/D=5. A long and thin vortical structure in the direction of the uniform flow is found at L/D=2.
Vortex and Sound Generated around a Pair of Square Cylinders Placed Side by Side in a Uniform Flow

Wakana IWAKAMI, Ayaka IMAMURA, Nozomu HATAKEYAMA, Osamu INOUE

第18回数値流体力学シンポジウム講演論文集　B3-5　2004
The Theoritical Prediction of Aerodynamic Sound Generated by the flow around an airfoil

Mori Masaaki, Kobayasi Masanori, Irie Tomohiro, Hatakeyama Nozomu, Inoue Osamu

2003　304-305　2003
Publisher: 日本流体力学会

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A theoritical prediction of aerodynamic sound generated by the flow around an NACA0012 airfoil is carried out. The two-dimensional incompressible Navier-Stokes equations were solved numerically to give an approximate description of the near field flow dynamics. The radiated far-field sound was estimated based on Curle's equation. The sound generated by the flow around an NACA0012 airfoil is also computed by direct numerical simulation (DNS). The far-field sound predicted by Curle's equation was compared with that computed by DNS. The results show that when the attack angle is small, the Curle's equation predicts the radiated far-field dipole sounds as that obtained by DNS.
Numerical Analysis of Sound Generation around an Airfoil

IRIE Tomohiro, HATAKEYAMA Nozomu, INOUE Osamu

2002　290-291　2002
Publisher: 日本流体力学会

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The sound generation by an NACA0015 airfoil in a uniform flow is investigated using direct numerical simulation (DNS). The compressible Navier-Stokes equations are solved by a 6th-order accurate Pade type compact scheme. The Reynolds number based on the airfoil chord length is 300 and the Mach number of the uniform flow is 0.2. The characteristic features of the sound are compared with those generated by a circular cylinder in a uniform flow. The results for the case of the angle of attack 20°are also compared with the results by an acoustic/viscous splitting method.
DNS of aeolian tones and the prediction by acoustic analogy

HATAKEYAMA Nozomu, SATOU Kazunori, INOUE Osamu

2001　295-296　2001
Publisher: 日本流体力学会
ISSN： 1342-8004

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Aeolian tones generated by a two-dimensional circular cylinder in a uniform flow are studied by a direct numerical simulation (DNS) of the compressible Navier-Stokes equations. The resulting numerical solution is compared with a dipole approximation of the Curle's equation by using only the exerted force on the fluid which is computed by a near-field incompressible DNS. It is found that the Curle's dipole based on the acoustic analogy well predicts the aeolian tones once the Doppler effect is appropriately considered.
二次元円柱まわりの流れによる音波の直接数値シミュレーション (SCFS'99「スーパーコンピューティングと計算流体科学」)

畠山望, 細谷浩之, 井上督

流体科学シンポジウム講演論文集　1999　39-43　1999/11
Publisher: 東北大学流体科学研究所
ISSN： 1344-2236
Velocity Increment PDFs and Scaling Laws Induced by Homogeneous Isotropic Randam Distribution of Burgers Vortices

HATAKEYAMA Nozomu, KAMBE Tsutomu

18　355-356　1999/07/29

ISSN： 1342-8004
Statistical Laws of Random Strained-Vortices in Turbulence(Nonlinearity of Flow and Statistical Properties of Turbulence)

Hatakeyama Nozomu, Kambe Tsutomu

RIMS Kokyuroku　1029　131-139　1998/04
Publisher: Kyoto University
ISSN： 1880-2818
Strained Vortex and Statistical Law of Turbulence

Kambe Tsutomu, Hatakeyama Nozomu

RIMS Kokyuroku　974　55-66　1996/11
Publisher: Kyoto University
ISSN： 1880-2818
Statistical properties of a Model-Burgers' Vortex Field

Hatakeyama N., Kambe T.

Abstracts of the meeting of the Physical Society of Japan. Sectional meeting　1996　(4)　82-82　1996/09/13
Publisher: The Physical Society of Japan (JPS)

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Books and Other Publications 11

マテリアルズ・インフォマティクスによる材料開発と活用集

TECHNICAL INFORMATION INSTITUTE CO., LTD　2019/01
Elucidation and Control of Tribology by Numerical Simulation and Surface Analysis

Technosystem Co., Ltd.　2018/03
in silico創薬におけるスクリーニングの高速化・高精度化技術

TECHNICAL INFORMATION INSTITUTE CO., LTD　2018/01
Catalyst Deactivation -Fundamentals, Prevention and Development of Long Life Catalysts-

CMC Publishing Co., Ltd.　2018/01
Handbook of Surface and Interface Technology

NTS　2016/04
触媒の設計・反応制御事例集

TECHNICAL INFORMATION INSTITUTE CO., LTD　2013/04
高性能リチウムイオン電池開発最前線 5V級正極材料開発の現状と高エネルギー密度化への挑戦

NTS　2013/02

ISBN: 9784864690379
高性能蓄電池－設計基礎から開発・評価まで－

高羽洋充, 鈴木愛, 坪井秀行, 畠山望, 遠藤明, 久保百司, 宮本明

エヌ・ティー・エス　2009/09/11

ISBN: 9784860432638
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, 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, 宮本明

株式会社情報機構　2008/03/27
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 A. Del Carpio, 梶山博司, 篠田傅, 宮本明

シーエムシー出版　2007

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Presentations 14

Experiments Integrated Modeling of TiO₂ Nanoskeleteon and Its Application by Computational Chemistry International-presentation

International Symposium on Zeolites and Microporous Crystals (ZMPC2012)　2012/07/28
Computer Chemistry Study on Material Design of Protecting Layer and Phosphor of PDP International-presentation

Future PDP Forum 2011　2011/02/19
Theoretical Prediction of gamma Value of Protecting Layer Using Computational Quantum Chemistry International-presentation

Future PDP Forum 2010　2010/08/21
Multiscale Computational Chemistry Simulation for Synthesis of Anatase Titania Nanoskeleton on International Space Station International-presentation

13th International Conference on Theoretical Aspects of Catalysis (ICTAC-13)　2010/06/21
Application of Ultra Accelerated Quantum Chemical Molecular Dynamics Simulator to Large-Scale Systems on Supercomputer International-presentation

ICC 14 Pre-Symposium　2008/08/09
Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Mechanochemical Reaction of Micro-Bubble Induced by Shock Wave International-presentation

NSTI Nanotech/Clean Technology 2008　2008/06/02
Direct Navier-Stokes Simulation of Acoustic Waves Radiated from an Airfoil in a Uniform Flow International-presentation

Osamu Inoue

3rd International Symposium on Transdisciplinary Fluid Integration (TFI-2006)　2006/06/12
Direct Numerical Simulation of Noise from an Airfoil in a Uniform Flow International-presentation

Osamu Inoue

12th AIAA/CEAS Aeroacoustics Conference (27th AIAA Aeroacoustics Conference)　2006/05/08
Direct Numerical Simulation of Sound Generated by the Interaction Between Vortex Wake and Solid Surface International-presentation

Masaaki Mori, Osamu Inoue

6th Asian Computational Fluid Dynamics Conference (ACFD6)　2005/10/24
Direct Navier-Stokes Simulation of Acoustic Waves Radiated by Vortex-Body Interaction International-presentation

Osamu Inoue, Tomohiro Irie

2nd International Conference on Computational Fluid Dynamics (ICCFD2)　2002/07/15
Analyses of Aerodynamic Sound by DNS International-presentation

Osamu Inoue

9th Asian Congress of Fluid Mechanics (ACFM9)　2002/05/27
Direct Numerical Simulations of Aerodynamic Sound International-presentation

Sakari Onuma, Osamu Inoue

1st International Symposium on Advanced Fluid Information (AFI-2001)　2001/10/04
DNS of Sound Generated by Cylinder Wake International-presentation

Hiroyuki Hosoya, Osamu Inoue

1st International Conference on Computational Fluid Dynamics (ICCFD)　2000/07/10
Statistical Properties of Random Distribution of Strained Vortices in Turbulence International-presentation

Tsutomu Kambe

7th European Turbulence Conference (ETC7)　1998/06/30

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Research Projects 14

Multiscale Computational Chemistry Based on Quatum Theory for Suppresion of Biofilm Growth

Hatakeyama Nozomu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Challenging Research (Exploratory)

Institution: Tohoku University

2018/06/29 - 2020/03/31

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In order to keep the sanitary conditions around the kitchen, toilet, and bathroom clean and to maintain a comfortable living environment, a theoretical analysis method is required to propose hygienic materials, surface treatments, and operating conditions that prevent the growth of biofilm stains. Therefore, based on the ultra-accelerated quantum molecular dynamics method, by applying the particle-level dynamic Monte Carlo method and the macro-level computational fluid dynamics that deal with the bacterial cells, a completely new "Quantum-Based Multiscale Computational Chemistry" in the field of hygiene engineering was established.
Fundamental Study for Suppresion of Corrosion and Recontamination in Reactor Cooling System by Multiscale Computational Chemistry Based on Quantum Theory

Hatakeyama Nozomu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

2017/04/01 - 2020/03/31

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A theoretical study was conducted on the coating technology of platinum nano particles on the surface of a cooling water piping in a nuclear reactor to mitigate corrosion and lower recontamination by radioactive elements. Based on the ultra-accelerated quantum molecular dynamics method that enables finite temperature dynamics calculation, a macroscale electrochemical simulator for calculating anodic polarization curves under the reactor operating condition and a mesoscale modeling of oxide film were developed, therefore a theoretical model was established as a basis for suppressing the corrosion recontamination of the reactor cooling water system by multiscale computational chemistry.
Development of Experiment - and Measurement - Integrated Multilevel Tribology Simulator Based on Accurate Modeling

MIYAMOTO Akira

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (S)

Institution: Tohoku University

2013/05/31 - 2018/03/31

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In order to establish novel methodology to analyze macroscopic tribological parts in mechanical system, we have developed in the present research project, (1) computational modeling software of realistic structure of the parts, (2) theoretical prediction of local physico-chemical-mechanical properties, (3) theoretical prediction of tribo-measurement and tribo-testing, (4) theoretical prediction of friction or wear properties of practical parts, (5) human interface for the multiscale, multiphysics tribological simulators to promote collaboration with experimental researchers. The availability of the developed system was demonstrated by many collaborations with experimentalists.
量子分子動力学理論からの積み上げによるトライボロジー計測・試験シミュレータの開発

宮本明, 畠山望, 鈴木愛, 三浦隆治

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 基盤研究(A)

Institution: 東北大学

2013/04/01 - 2018/03/31

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次世代自動車のエンジンやモーター、宇宙・航空機、ロボット、医療などにおける機械システムのいずれについても、潤滑、摩擦、摩耗など新規トライボロジー技術の研究開発が急務となっている。そのためには、実験的な手法に加えて、理論的な手法の開発が重要であるが、それらは、これまで別々に行われ、実験の進歩が計算には十分には反映されず、また、理論・計算の進歩が十分には実験には反映されないなど、十分な協奏・シナジーが発揮されて来なかった。潤滑、摩擦、摩耗、焼付きを原子レベルから製品・部品レベルまでマルチレベルで解析できる計算手法がなかったからである。そこで、本研究では、量子分子動力学理論からの積上げにより、トライボロジー計測・試験そのものをマルチレベルでシミュレーションできる手法を開発する。本年度は、①実験トライボジーで現れる実構造・本物構造のコンピュータモデリング手法の開発、②実構造・本物構造モデルからのトライボロジー物性の理論予測手法の開発、③原子レベルからの積上げによるトライボ計測・トライボ試験結果予測手法の開発を進めていた．基盤研究（Ａ）では研究予算の制限により、③の課題に集中し①と②は最小限として進めていたが、５月に基盤研究（Ｓ）に採択されたため、現在は全ての課題について制限を設けずに開発研究を推進している．
Fundamental Study for Theoretical Design of Rare-Earth Containing Materials by Ultra-Accelerated Quantum Chemical Molecular Dynamics Method

HATAKEYAMA Nozomu, MIYAMOTO Akira, TAKABA Hiromitsu, MIURA Ryuji, SUZUKI Ai

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

2012/04/01 - 2015/03/31

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In order to develop novel manufacturing technologies which promote more effective use of rare-earth elements essential to various core industries of our country, it is necessary to understand the fundamental roles of rare-earth elements theoretically at the electronic and atomic level. In the present study, the world's first ultra-accelerated large-scale quantum dynamics simulation method oriented to a theoretical design of rare-earth containing materials has been successfully constructed by improving the convergence of the electronic state calculation of rare-earth elements about the originally-developed ultra-accelerated quantum chemical molecular dynamics simulator.
Development of Multilevel Simulator of Dye-Sensitized Solar Cell Based on Quantum Theory

HATAKEYAMA Nozomu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Challenging Exploratory Research

Institution: Tohoku University

2011 - 2012

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Based on the original ultra-accelerated quantum chemical molecular dynamics simulaor, the career transfer simulator by the kinetic Monte Carlo method, the porous media simulator which constructs and analyzes micrometer- to millimetre-scaled mesoscopicstructures of electrode material, and the macroscopic IV characteristic simulator, a practical multilevel simulator of dye-sensitized solar cell has been developed. Especially from a viewpoint of a liquid leakage, volatility and durability, the simulator has been developed so as to perform calculation of the system using a solid electrolyte or an ionic liquid.
Development of Multi-level Tribology Simulator based on Ultra-accelerated Quantum Chemical Molecular Dynamics

MIYAMOTO Akira, TAKABA Hiromitsu, ENDOU Akira, TSUBOI Hideyuki, KOYAMA Michihisa, HATAKEYAMA Nozomu, SUZUKI Ai, MIURA Ryuji, NAGUMO Ryo

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (S)

Institution: Tohoku University

2008 - 2012

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The multi-level tribology simulator was developed to analyze the tribology phenomenon containing microscopic, mesoscopic and macroscopic levels based on the quantum theory. This was realized for the first time by development of an ultra-accelerated quantum chemical molecular dynamics method, an automation program for precision determinations of interparticle interaction potentials, and so on. This simulator was applied to the tribochemical reaction of engine oil additives and validated by comparison with experimental results.
Development of Practical Simulator of Interconnect Lifetime Based on Quantum Theory

TSUBOI Hideyuki, MIYAMOTO Akira, TAKABA Hiromitsu, HATAKEYAMA Nozomu, SUZUKI Ai

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

2009 - 2011

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The electromigration (EM)of the wiring material from which movement and diffusion of a metal atom become a trigger has influenced the semiconductor device life directly, and is a critical solution subject in the further miniaturization and high integration of a semiconductor. In this research, the practical wiring life prediction simulator by integration with the kinetic Monte Carlo method was developed based on the novel ultra-accelerated quantum chemical molecular dynamics method to analyze directly EM phenomenon which atoms and holes move by the electron wind force in an electron and an atomic level.
Computational Study to Reduce Noise Caused by Fluid-Structure Interaction lncluding Tire Noise

HATAKEYAMA Nozomu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Young Scientists (B)

Institution: Tohoku University

2007 - 2008
Basic research of the generation mechanism of aerodynamic Noise and its control

INOUE Osamu, FUKUNISHI Yu, HATAKEYAMA Nozomu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

2007 - 2008
翼型まわりの流れから発生する離散周波数騒音の数値的研究

畠山望

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 若手研究(B)

Institution: 東北大学

2005 - 2006

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低マッハ数の一様流中に置かれた翼型から放射される離散周波数騒音(DFN)の発生条件を探るため,二次元非定常圧縮性ナヴィエ・ストークス方程式の直接数値シミュレーション(DNS)を行った.DFNは翼後縁部での境界層厚さに支配され,翼厚への依存性は二次的とされているため,本研究では翼形状をNACA0012,マッハ数を0.2に固定してDNSを行っている.レイノルズ数5,000以上で迎角を1°毎に振ったパラメータ・サーベイによって,DFNの周波数特性が迎角に強く依存することが明らかとなった.迎角8°以上では,高周波成分を伴う音が発生する.これは翼前縁からの周期的剥離渦が翼面上の境界層に作用することにより小さな二次的渦構造が出現し,それに応じて揚力変動に高周波成分が乗ってくることと対応している.さらに迎角を上げると,渦放出が非周期化して連続スペクトルも現れてくる.この場合,音源を点とみなす形の音響学的類推(アナロジー)では予測精度が悪く,非コンパクトな表式への拡張が必須であることが分かった.三次元性の影響を調べるために,三次元DNSコードの開発も行った.スパン方向に周期塊界条件を課した翼型まわりの流体音の三次元DNS実行には計算機資源の制限があったため,まずは物体境界の存在しない領域における流体音のDNSを試みた.結果,渦輪の斜め衝突により発生する音の三次元DNSに成功し,渦運動と音の多重極特性を詳細に解析することで,高周波音の発生が渦の再結合と関係していることが明らかとなった.
Basic research of the generation mechanism of aerodynamic noise-Development to complex flow fields and control of the noise-

INOUE Osamu, FUKUNISHI Yu, HATAKEYAMA Nozomu, NAKAMURA Yoshiaki, ISHII Katsuya

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

2004 - 2006

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In this project, the generation and propagation mechanisms of aerodynamic noises generated in complex flow fields have were investigated. Inoue and Hatakeyama developed a highly-accurate finite difference numerical scheme (8-th order accurate in space and 4-th order in time) to solve the unsteady compressible Navier-Stokes equations. They applied the scheme to noise problems generated by multiple bodies placed in a uniform flow and found that flow and sound fields vary drastically depending on the spacing between the bodies. For the case of two bodies placed in tandem in a uniform flow, they found that the amplitude of sound waves is greatly suppressed (up to 1/50 of the single body case) or enhanced (up to ten times as large as the single body case), depending on the spacing of the bodies. For the case of two bodies in a side-by-side arrangement, they found that 6 different patterns of flow and sound fields appear depending on the spacing of the bodies. In both cases of tandem and side-by-side arrangement, bifurcation phenomenon was observed depending on initial conditions. These results strongly suggest a possibility of noise control. For the case of three bodies in a side-by-side arrangement, a beat of sound was observed. Fukunishi found experimentally that cavity noise can be suppressed significantly by placing a control panel in the cavity and suggested the possibility of turbulence control by this method. Nakamura investigated numerically supersonic jet noise problems and clarified the generation and propagation mechanisms in some detail. Ishii developed a highly-accurate new computer code and applied it to cavity noise problems. He clarified the importance of the span-length on the generation of the cavity noise.
乱流場より発生する流体騒音を低減するための数値計算による基礎研究

畠山望

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 若手研究(B)

Institution: 東北大学

2002 - 2003

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複雑な乱流場より発生する流体音の音響学的類推(アナロジー)による予測可能性を探るため,典型的な流れ場による音の直接数値計算(DNS)の結果を用いて,遠方音場の理論式が定量的な精度を持つか検証した.圧縮性ナヴィエ・ストークス方程式のDNSによって微小な音圧変動を捉えるために,空間微分に六次精度Pade型コンパクト有限差分法,時間発展に四次精度Runge-Kutta法という,非常に精度の高いスキームを用いている.遠方計算境界には,特性線の方法を拡張した無反射境界条件を課している.格子幅を変更した多くの試計算を行っており,十分に信頼できる数値結果が得られている.一様流と物体(円柱,角柱,翼型)の相互作用により発生するエオルス音,および渦構造と翼型の相互作用により発生する音の圧縮性DNSによる解析の結果,以下のことが明らかとなった.低マッハ数でもドップラー効果の影響が顕著に現れるため,Lighthillの音響学的類推に基づいたCurleの一般的な近似式では,予測精度が不十分である.また,比較的遠方まで影響が残る,音波としては伝播しない擬音成分についても同様である.そこで両者を考慮した適切な近似法を提案し,導かれた理論式を用いれば比較的近傍まで非常に良い精度で音場を予測できることを示した.そのほか,翼型周りの流れによる音のDNSでは,レイノルズ数が高くなると翼近傍の渦構造が複雑化し離散高調波が発生してくること,また二つの渦対の相互作用による音のDNSでは,渦配置によってはドップラー効果が無視できなくなることなどが明らかになった.ドップラー効果を考慮した音響学的類推を用いて,乱流による遠方音場を精度良く予測する手掛りが得られたと言える.
Basic research of the generation mechanism of aerodynamic noise

INOUE Osamu, MOCHIZUKI Osamu, ISHII Katsuya, NAKAMURA Yoshiaki, HATAKEYAMA Nozomu, FUKUNISHI Yu

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

2000 - 2002

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In this project, the generation and propagation mechanisms of aerodynamic noises generated by the motions of vortices and shock waves are investigated. We developed a highly-accurate finite difference numerical scheme (6-th order accurate in space and 4-th order in time) to solve the unsteady compressible Navier-Stokes equations. By applying the scheme to shock-vortex interaction problems, we found that noises are generated in response to the generation of reflected shock waves caused by the interaction, and that the generated reflected shock waves interact with vortices again and produce noises successively. This is an important finding on the mechanism of sound generation in supersonic turbulent flows. Next, we applied the scheme to the problems of aeolian tones generated by an obstacle in a uniform flow. The results showed that the generation frequency of the sound is equal to the fluctuation frequency of lift force and also to the shedding frequency of Karman vortices. We also found that the propagation of sound is affected by the Doppler effect and the propagation angle is determined by the Mach number. We also compared our numerical results with the prediction by Curle's acoustic analogy and pointed out that the Curle's analogy in its original form is incomplete and proposed an improved method which gives a close approximation to the correct solutions. We also proposed a new method which is effective to control actively the generation and propagation of aeolian tones generated by a circular cylinder in a uniform flow.

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