Details of the Researcher

PHOTO

Nobuki Ozawa
Section
New Industry Creation Hatchery Center
Job title
Specially Appointed Associate Professor(Research)
Degree

  • 博士（工学）（大阪大学）

  • 修士（工学）（大阪大学）

Research History 1

  • 2023/10 - Present
    Kyoto University　Department of Chemical Engineering　Program-Specific Associate Professor

Professional Memberships 5

  • 応用物理学会

  • 電気化学会

  • 精密工学会

  • Catalysis Society of Japan

  • 日本トライボロジー学会

Research Interests 3

  • 反応分子動力学法

  • 第一原理シミュレーション

  • Tight-Binding分子動力学法

Research Areas 2

  • Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Machine elements and tribology /

  • Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Design engineering /

Papers 93

  1. Continuous formation and removal mechanism of tribolayer on silicon carbide under water lubricated conditions: A ReaxFF reactive molecular dynamics study

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

    Tribology International　206　110579-110579　2025/06

    Publisher: Elsevier BV

    DOI： 10.1016/j.triboint.2025.110579 　

    ISSN： 0301-679X

  2. A generalized friction law depicting the thermal effects at chemical bonding interface

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

    Friction　2025/04

    Publisher: Tsinghua University Press

    DOI： 10.26599/frict.2025.9441031 　

    ISSN： 2223-7690

    eISSN： 2223-7704

  3. Clarification of shear deformation behavior in Fe–Si amorphous alloys by molecular dynamics

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

    Materials & Design　249　113566-113566　2025/01

    Publisher: Elsevier BV

    DOI： 10.1016/j.matdes.2024.113566 　

    ISSN： 0264-1275

  4. Environment-dependent tribochemical reaction and wear mechanisms of Diamond-like carbon: A reactive molecular dynamics study

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

    Carbon　231　119713-119713　2025/01

    Publisher: Elsevier BV

    DOI： 10.1016/j.carbon.2024.119713 　

    ISSN： 0008-6223

  5. Neural network molecular dynamics simulation on friction-induced chemical reactions of Si3N4 in water and ethylene glycol environments

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

    Chemistry Letters　53　(7)　2024/07/02

    Publisher: Oxford University Press (OUP)

    DOI： 10.1093/chemle/upae114 　

    ISSN： 0366-7022

    eISSN： 1348-0715

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

  6. Coarse-grained molecular dynamics simulation of the effect of cross-linking on the wear mechanism of polymer brush

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

    Chemistry Letters　53　(3)　2024/03/01

    Publisher: Oxford University Press (OUP)

    DOI： 10.1093/chemle/upae035 　

    ISSN： 0366-7022

    eISSN： 1348-0715

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    Abstract The effects of a cross-linking layer on the wear resistance of polymer brush were investigated by using molecular dynamics-based sliding simulations. We found that a cross-linking layer improved wear resistance. The cross-linking layer suppressed the interpenetration of polymer chains on the counter surface and thus lowered the frictional force and wear. The degrees of interpenetration decreased as the cross-linking layer closed to the tip of the chain. A cross-linking layer in the tip of the polymer chains was thus found to improve wear resistance most effectively.

  7. Reactive Molecular Dynamics Simulation Study on Atomic-Scale Adhesive Wear Mechanisms of Single Crystalline Body-Centered Cubic Iron

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

    Tribology Letters　72　(2)　2024/03/01

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1007/s11249-024-01834-8 　

    ISSN： 1023-8883

    eISSN： 1573-2711

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

  8. Methylation of benzene with methane induced by strong adsorption of benzene on Co ion at α-position in zeolite with moderate Al−Al distance

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

    Microporous and Mesoporous Materials　364　112855-112855　2024/01

    Publisher: Elsevier BV

    DOI： 10.1016/j.micromeso.2023.112855 　

    ISSN： 1387-1811

  9. Relationship between Surface States of Carbon Support and Electrode Reaction Activity in Cathode Catalyst Layer Toward High Power Output of Polymer Electrolyte Fuel Cells by Large-Scale Reactive Molecular Dynamics Simulations

    Tetsuya Nakamura, Yuta Asano, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

    ECS Meeting Abstracts　MA2023-02　(40)　1996-1996　2023/12/22

    Publisher: The Electrochemical Society

    DOI： 10.1149/ma2023-02401996mtgabs 　

    eISSN： 2151-2043

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    Higher output of polymer electrolyte fuel cells (PEFC) is required for use in many industrial fields such as the transport industry. PEFCs consist of a gas diffusion layer, a catalyst layer (CL), and a polymer electrolyte membrane. The output of PEFCs depends on the electrode reaction activity of the CL consisting of the carbon support, ionomer, water, and Pt nanoparticles (NPs). For high electrode reaction activity, the optimization of the CL structures such as Pt alloy, pore structures of the carbon support, and I/C (Ionomer carbon ratio), are key factors. To optimize the CL structures, computational simulation, which can propose theoretical design principles, is a promising method. Thus, many researchers have investigated the CL structures with high electrode reaction activity by computational simulation to propose design principles. For example, first-principles calculation can optimize highly active Pt catalysts by considering activation barriers, molecular adsorption structures and surface electronic states, which involves the behavior of atoms and molecules. However, this method cannot consider the effects of carbon support, ionomer, and water because of the limitation in computational costs. On the other hand, macro-scale approach using differential equations can discuss the highly active CL structures since this method can consider multiple structures such as carbon support, ionomer distribution, water content, and Pt loading. However, this approach cannot consider the behavior of atoms and molecules. Therefore, large-scale molecular simulations which, can simultaneously consider the behavior of atoms and molecules, and the CL structures are required. Here, reactive molecular dynamics (RMD) simulation is a practical approach to deal with the behavior of atoms and the chemical reactions in the CL. By using RMD method, we successfully constructed large-scale CL structures and established the CL design methodology both including atomic and molecular effects and clarifying the effect of the pore size of carbon support on the electrode reaction activity [1]. In order to design the higher-performance CL structures, we focused on the distribution of water which mediates proton transfer process. Improving the wettability of carbon support by termination of hydroxyl groups to the carbon support surface can alter the water distribution. Therefore, by large-scale RMD simulations, we investigated the effect of the ratio of the hydroxyl groups on the carbon support surface on water distribution to propose design principles for higher-performance cathode CL structures. A CL structures model consisting of 1 million atoms was constructed by modeling carbon support, Pt NPs, ionomer, and water. We selected the carbon support, where there were six meso pores on an amorphous carbon sphere. The ratios of hydroxyl groups to the carbon surface atoms were set to 10 and 32% to control the water distribution on the carbon surface. In addition, Pt NPs were put on the carbon support outer surface and interior of the pores. The water film whose thickness is 0.7 nm and ionomer are coated on Pt-supported carbon. Hereafter, we call this structure catalyst particle (CP) model (Fig. 1). To clarify the effect of the ratio of hydroxyl groups on the carbons support surface, the morphology of the water film was compared in the CP models with different hydroxyl ratios. At the exterior of the pores, the water film was peeled off from the carbon support surface regardless of the ratio of hydroxyl groups. At the interior of the pores, when the ratio of hydroxyl groups was 10%, the water film was peeling from the carbon support surface（Fig. 2(a), (b)). On the other hand, when the ratio of hydroxyl groups was 32%, the water film did not peel off from the carbon support surface, and the structure of the water film was maintained (Fig. 2(c), (d)). Next, to clarify the effect of the water film morphology on the proton conduction to the Pt NPs, the water clusters as proton conduction paths were analyzed. Water clusters were defined as a group of water molecules whose inter-molecular distance is less than 3.5Å. The amount of proton conduction paths to the Pt NPs at the exterior of the pores did not change regardless of the ratio of hydroxyl groups. On the other hand, the amount of proton conduction path to the Pt NPs at the interior of the pores was increased by increasing the ratio of hydroxyl groups (Fig. 3). These results indicate that the increasing the ratio of hydroxyl groups on the carbon support surface to improve the proton conduction path is an effective approach for the design of the higher-performance cathode CL. [1] T. NAKAMURA, M. KUBO et al. J. Comput. Chem. Jpn., 20,150-154, (2021). Figure 1 <p></p>

  10. Mechanisms of chemical-reaction-induced tensile deformation of an Fe/Ni/Cr alloy revealed by reactive atomistic simulations

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

    RSC Advances　13　(10)　6630-6636　2023

    Publisher: Royal Society of Chemistry (RSC)

    DOI： 10.1039/d2ra07039a 　

    eISSN： 2046-2069

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    Chemical-reaction-induced deformation mechanism change from FCC-to-HCP to FCC-to-BCC phase transition of high entropy alloy.

  11. Chemical-Reaction-Induced deformation of Body-Centered cubic iron in supercritical water leading to high risk of cleavage Fracture: A reactive Molecular dynamics study

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

    Computational Materials Science　208　111354-111354　2022/06

    Publisher: Elsevier BV

    DOI： 10.1016/j.commatsci.2022.111354 　

    ISSN： 0927-0256

  12. Molecular-Level Elucidation of a Fracture Process in Slide-Ring Gels via Coarse-Grained Molecular Dynamics Simulations

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

    Macromolecules　55　(6)　1946-1956　2022/03/22

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.macromol.1c01981 　

    ISSN： 0024-9297

    eISSN： 1520-5835

  13. Three Tribolayers Self-Generated from SiC Individually Work for Reducing Friction in Different Contact Pressures

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

    The Journal of Physical Chemistry C　126　(5)　2728-2736　2022/02/10

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.jpcc.1c07668 　

    ISSN： 1932-7447

    eISSN： 1932-7455

  14. Effect of Water and Oxygen at Sliding Interface on Friction and Wear of Diamond-like Carbon/Steel: Reactive Molecular Dynamics Simulations

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

    Journal of Computer Chemistry, Japan -International Edition　8　n/a-n/a　2022

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccjie.2022-0009 　

    eISSN： 2189-048X

  15. Atom-by-Atom and Sheet-by-Sheet Chemical Mechanical Polishing of Diamond Assisted by OH Radicals: A Tight-Binding Quantum Chemical Molecular Dynamics Simulation Study

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

    ACS Applied Materials &amp; Interfaces　13　(34)　41231-41237　2021/09/01

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acsami.1c09468 　

    ISSN： 1944-8244

    eISSN： 1944-8252

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

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

    Scripta Materialia　202　113997-113997　2021/09

    Publisher: Elsevier BV

    DOI： 10.1016/j.scriptamat.2021.113997 　

    ISSN： 1359-6462

  17. Role of OH Termination in Mitigating Friction of Diamond-like Carbon under High Load: A Joint Simulation and Experimental Study Peer-reviewed

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

    Langmuir　37　(20)　6292-6300　2021/05/25

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.langmuir.1c00727 　

    ISSN： 0743-7463

    eISSN： 1520-5827

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

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

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

    DOI： 10.1039/d0cp05826b 　

    ISSN： 1463-9076

  19. Effect of Pore Size of Carbon Support on Electrode Reaction Activity of Catalyst Layer in Polymer Electrolyte Fuel Cell: Reactive Molecular Dynamics Simulations

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

    Journal of Computer Chemistry, Japan　20　(4)　150-154　2021

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccj.2022-0008 　

    ISSN： 1347-1767

    eISSN： 1347-3824

  20. Non‐Empirical Law for Nanoscale Atom‐by‐Atom Wear Peer-reviewed

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

    Advanced Science　2002827-2002827　2020/12/07

    Publisher: Wiley

    DOI： 10.1002/advs.202002827 　

    ISSN： 2198-3844

    eISSN： 2198-3844

  21. Generation of "graphene Arch-Bridge" on a Diamond Surface by Si Doping: A First-Principles Computational Study Peer-reviewed

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

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

    DOI： 10.1021/acs.jpcc.0c09716 　

    ISSN： 1932-7447

    eISSN： 1932-7455

  22. Coarse-grained Molecular Dynamics Simulation of the Wear Mechanism of Cyclic Polymer Brushes Peer-reviewed

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

    Chemistry Letters　49　(10)　1185-1188　2020/10/05

    Publisher: The Chemical Society of Japan

    DOI： 10.1246/cl.200323 　

    ISSN： 0366-7022

    eISSN： 1348-0715

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

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

    ACS Applied Nano Materials　3　(7)　7297-7304　2020/07/24

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acsanm.0c01775 　

    ISSN： 2574-0970

    eISSN： 2574-0970

  24. Self-Formed Double Tribolayers Play Collaborative Roles in Achieving Super-Low Friction in Aqueous Environment Peer-reviewed

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

    JOURNAL OF PHYSICAL CHEMISTRY C　124　(15)　8295-8303　2020/03

    DOI： 10.1021/acs.jpcc.0c02068 　

    ISSN： 1932-7447

    eISSN： 1932-7455

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

    J. Comput. Chem. Jpn　2020/03

  26. Reactive Molecular Dynamics Simulation on Friction-induced Chemical Reactions of SiC in Water Environments Peer-reviewed

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

    Journal of Computer Chemistry, Japan　19　(4)　139-141　2020

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccj.2021-0010 　

    ISSN： 1347-1767

    eISSN： 1347-3824

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

    Y. Wang, J. Xu, Y. Ootani, N. Ozawa, K. Adachi, M. Kubo

    CARBON　154　7-12　2019/12

    DOI： 10.1016/j.carbon.2019.07.090 　

    ISSN： 0008-6223

  28. Triboemission of hydrocarbon molecules from diamond-like carbon friction interface induces atomic-scale wear. Peer-reviewed

    Y. Wang, N. Yamada, J. Xu, J. Zhang, Q. Chen, Y. Ootani, Y. Higuchi, N. Ozawa, M.-I. De, Barros Bouchet, J.M. Martin, S. Mori, K. Adachi, M. Kubo

    Science Advances　5　(11)　eaax9301　2019/11

    DOI： 10.1126/sciadv.aax9301 　

  29. Development of Coarse-Grained Molecular Dynamics Friction Simulator and Its Application to Bottlebrush Polymer Peer-reviewed

    S. Uehara, Z. Liu, N. Miyazaki, Y. Ootani, N. Ozawa, M. Kubo

    J. Comput. Chem., Jpn.　18　105-107　2019

  30. Graphitization Dynamics of DLC under Water Lubrication Revealed by Molecular Dynamics Simulation Peer-reviewed

    J. Zhang, Y. Wang, Q. Chen, Y. Su, J. Xu, Y. Ootani, N. Ozawa, K. Adachi, M. Kubo

    J. Comput. Chem., Jpn.　18　(2)　103-104　2019

    Publisher: Society of Computer Chemistry Japan

    DOI： 10.2477/jccj.2019-0001 　

    ISSN： 1347-1767

    eISSN： 1347-3824

  31. Molecular Interactions between Pentacene and Imidazolium Ionic Liquids: A Molecular Dynamics Study Peer-reviewed

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

    CHEMISTRY LETTERS　47　(9)　1154-1157　2018/09

    DOI： 10.1246/cl.180450 　

    ISSN： 0366-7022

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

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

    Carbon　133　350-357　2018/07/01

    Publisher: Elsevier Ltd

    DOI： 10.1016/j.carbon.2018.03.034 　

    ISSN： 0008-6223

  33. Effect of Fluorination on Friction Forces between Concentrated Polymer Brushes in the Dry State: All-atom Molecular Dynamics Simulation Study Peer-reviewed

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

    CHEMISTRY LETTERS　47　(6)　784-786　2018/06

    DOI： 10.1246/cl.180183 　

    ISSN： 0366-7022

  34. First-principles calculation of activity and selectivity of the partial oxidation of ethylene glycol on Fe(0 0 1), Co(0 0 0 1), and Ni(1 1 1) Peer-reviewed

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

    Journal of Catalysis　361　361-369　2018/05/01

    Publisher: Academic Press Inc.

    DOI： 10.1016/j.jcat.2018.03.017 　

    ISSN： 1090-2694 0021-9517

    eISSN： 1090-2694

  35. Parameterization of Reactive Force Field for Iron?Water System Peer-reviewed

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

    Journal of Computer Chemistry, Japan　16　(4)　110-111　2017/12/02

    Publisher: Society of Computer Chemistry, Japan

    DOI： 10.2477/jccj.2017-0041 　

    ISSN： 1347-1767

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    <p>Reactive force field parameters are re-optimized for simulating the stress corrosion cracking (SCC) of iron-based material in a supercritical water environment. The parameters for molecular dynamics (MD) simulation are determined by fitting the adsorption energies of H, OH, and H2O on an Fe(110) surface obtained by reactive force field to the density functional theory (DFT) calculations. The errors of adsorption energies for the most stable positions are less than 5%, and our parameters are in good agreement with the DFT calculations. The development of Fe/O/H parameters is expected to contribute to SCC simulation of iron-based materials in supercritical water environments.</p>

  36. Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress Peer-reviewed

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

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

    DOI： 10.1021/acsami.7b07551 　

    ISSN： 1944-8244

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

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

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

    DOI： 10.1021/acsami.7b07737 　

    ISSN： 1944-8244

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

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

    SCIENTIFIC REPORTS　7　46394　2017/04

    DOI： 10.1038/srep46394 　

    ISSN： 2045-2322

  39. Effect of Polarity of a Substrate on ZnO Crystal Growth Process by Molecular Dynamics Simulation Peer-reviewed

    KAWAGISHI Shunsuke, XU Jingxiang, OOTANI Yusuke, NISHIMATSU Takeshi, HIGUCHI Yuji, OZAWA Nobuki, KUBO Momoji

    Journal of Computer Chemistry, Japan　15　(6)　244-245　2017

    Publisher: 日本コンピュータ化学会

  40. Experimental and Quantum Chemical Approaches to Develop Highly Selective Nanocatalysts for CO2-free Power Circulation Peer-reviewed

    Miho Yamauchi, Nobuki Ozawa, Momoji Kubo

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

    DOI： 10.1002/tcr.201600047 　

    ISSN： 1527-8999

    eISSN： 1528-0691

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

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

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

    DOI： 10.1002/asia.201600589 　

  42. Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations Peer-reviewed

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

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

    DOI： 10.1021/acsami.5b11910 　

    ISSN： 1944-8244

  43. Superionic Conduction in Co-Vacant P2-NaxCoO2 Created by Hydrogen Reductive Elimination Peer-reviewed

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

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

    DOI： 10.1002/asia.201600370 　

    ISSN： 1861-4728

    eISSN： 1861-471X

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

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

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

    DOI： 10.1039/c5cp06515a 　

    ISSN： 1463-9076

    eISSN： 1463-9084

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

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

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

    DOI： 10.1021/acs.jpcc.5b08561 　

    ISSN： 1932-7447

  46. Computational Study on Low Friction Mechanism of Diamond-like Carbon Induced by Oxidation Reaction Peer-reviewed

    Shandan Bai, Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Koshi Adachi, Shigeyuki Mori, Kazue Kurihara, Momoji Kubo

    2016 IEEE 16TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO)　941-943　2016

  47. Theoretical Study on Sintering of Ni Nanoparticles in the Anode of Solid Oxide Fuel Cell under Water Vapor Environment Peer-reviewed

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

    2016 IEEE 16TH INTERNATIONAL CONFERENCE ON NANOTECHNOLOGY (IEEE-NANO)　884-887　2016

  48. Development and application of a double-network gel modeling method for fracture processes using a coarse-grained molecular dynamics simulation Peer-reviewed

    Keisuke Saito, Yuji Highchi, Nobuki Ozawa, Momoji Kubo

    Journal of Computer Chemistry, Japan　14　(3)　94-95　2015/10/30

    Publisher: Society of Computer Chemistry, Japan

    DOI： 10.2477/jccj.2015-0053 　

    ISSN： 1347-1767

    More details Close

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

  49. Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation Peer-reviewed

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

    CHEMICAL PHYSICS　459　96-101　2015/09

    DOI： 10.1016/j.chemphys.2015.08.007 　

    ISSN： 0301-0104

    eISSN： 1873-4421

  50. The reason why thin-film silicon grows layer by layer in plasma-enhanced chemical vapor deposition Peer-reviewed

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

    SCIENTIFIC REPORTS　5　9052　2015/03

    DOI： 10.1038/srep09052 　

    ISSN： 2045-2322

  51. Tribocatalytic Reaction of Polytetrafluoroethylene Sliding on an Aluminum Surface Peer-reviewed

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

    Journal of Physical Chemistry C　119　(28)　15954-15962　2015

    DOI： 10.1021/acs.jpcc.5b01370 　

  52. Density Functional Theory Study of Dopant Effect on Sintering in the Anode of Solid Oxide Fuel Cell Peer-reviewed

    J. Xu, Y. Higuchi, N. Ozawa, M. Kubo

    ECS Trans.　68　3187-3193　2015

    DOI： 10.1149/06801.3187ecst 　

  53. Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method Peer-reviewed

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

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

    DOI： 10.1039/c5ta05575j 　

    ISSN： 2050-7488

    eISSN： 2050-7496

  54. Atomically mixed Fe-group nanoalloys: catalyst design for the selective electrooxidation of ethylene glycol to oxalic acid Peer-reviewed

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

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

    DOI： 10.1039/c5cp00954e 　

    ISSN： 1463-9076

    eISSN： 1463-9084

  55. Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method Peer-reviewed

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

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

    DOI： 10.1039/c5ta05575j 　

    ISSN： 2050-7488

    eISSN： 2050-7496

  56. ジアルキルジチオカルバミン酸モリブデンの ダイヤモンドライクカーボン膜上での トライボケミカル反応：量子分子動力学シミュレーション Peer-reviewed

    村林宏紀, 鶴田武, 王楊, 小林康彦, 白珊丹, 樋口祐次, 尾澤伸樹, 足立幸志, 久保百司

    Journal of Computer Chemistry, Japan　13　(3)　177-178　2014/09/30

    DOI： 10.2477/jccj.2014-0034 　

  57. Tight-Binding Quantum Chemical Molecular Dynamics Simulations of Mechanisms of SiO2 Etching Processes for CF2 and CF3 Radicals Peer-reviewed

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

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

    DOI： 10.1021/jp5015252 　

    ISSN： 1932-7447

  58. Effect of Tribochemical Reaction on Transfer-Film Formation by Poly(tetrafluoroethylene) Peer-reviewed

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

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

    DOI： 10.1021/jp503331e 　

    ISSN： 1932-7447

  59. Chemical Reaction Mechanism of Polytetrafluoroethylene on Aluminum Surface under Friction Condition Peer-reviewed

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

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

    DOI： 10.1021/jp412461q 　

    ISSN： 1932-7447

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

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

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

    DOI： 10.1063/1.4869515 　

    ISSN： 0021-9606

    eISSN： 1089-7690

  61. Computational study on chemical mechanical polishing properties of perovskite oxide abrasive grain

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

    5th World Tribology Congress, WTC 2013　3　1915-1916　2014

    Publisher: Politecnico di Torino (DIMEAS)

  62. Chemical Mechanical Properties of Perovskite Oxide Abrasive Grain: First-Principles Approach Peer-reviewed

    Nobuki Ozawa, Yuji Higuchi, Momoji Kubo

    2014 INTERNATIONAL CONFERENCE ON PLANARIZATION/CMP TECHNOLOGY (ICPT)　203-204　2014

  63. Chemical Mechanical Polishing Mechanisms for Gallium Nitride: Quantum Chemical Molecular Dynamics Simulations Peer-reviewed

    Kentaro Kawaguchi, Takehiro Aizawa, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

    2014 INTERNATIONAL CONFERENCE ON PLANARIZATION/CMP TECHNOLOGY (ICPT)　39-41　2014

  64. Tight-binding quantum chemical molecular dynamics simulations of the low friction mechanism of fluorine-terminated diamond-like carbon films Peer-reviewed

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

    RSC ADVANCES　4　(64)　33739-33748　2014

    DOI： 10.1039/c4ra04065a 　

    ISSN： 2046-2069

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

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

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

    DOI： 10.1021/jp4021504 　

    ISSN： 1932-7447

  66. Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System Peer-reviewed

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

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

    DOI： 10.1021/jp310920d 　

    ISSN： 1932-7447

  67. Chemical Reaction Dynamics of SiO2 Etching by CF2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations Peer-reviewed

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

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

    DOI： 10.7567/JJAP.52.026502 　

    ISSN： 0021-4922

    eISSN： 1347-4065

  68. Nanoscratching of multi-layer graphene by molecular dynamics simulations

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

    5th World Tribology Congress, WTC 2013　2　1708-1711　2013

    Publisher: Politecnico di Torino (DIMEAS)

  69. Quantum chemical molecular dynamics simulations of mechano-chemical reactions during chemical mechanical polishing processes for semiconductor devices

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

    5th World Tribology Congress, WTC 2013　4　3075-3076　2013

    Publisher: Politecnico di Torino (DIMEAS)

  70. Computational chemistry study on tribo-chemical reaction mechanism of polytetrafluoroethylene in various environments

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

    5th World Tribology Congress, WTC 2013　4　3362-3364　2013

    Publisher: Politecnico di Torino (DIMEAS)

  71. First-principles and tight-binding quantum chemical molecular dynamics studies for low friction mechanism of carbon nitride coatings

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

    5th World Tribology Congress, WTC 2013　1　678-679　2013

    Publisher: Politecnico di Torino (DIMEAS)

  72. Ultralow friction of h and f-terminated DLC films under UHV. A computational study

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

    5th World Tribology Congress, WTC 2013　1　745-746　2013

    Publisher: Politecnico di Torino (DIMEAS)

  73. Transfer-Film Formation Mechanism of Polytetrafluoroethylene: A Computational Chemistry Approach Peer-reviewed

    T. Onodera, M. Park, K. Souma, N. Ozawa, M. Kubo

    J. Phys. Chem. C　117　10464-10472　2013

    DOI： 10.1021/jp400515j 　

  74. Quantum chemical molecular dynamics simulation on atomistic mechanisms of SiO2 etching process by fluorocarbon radicals Peer-reviewed

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

    Abstracts of Papers of the American Chemical Society　246　2013

  75. Quantum chemical molecular dynamics study on film growth mechanisms of microcrystalline silicon solar cells Peer-reviewed

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

    Abstracts of Papers of the American Chemical Society　246　2013

  76. Theoretical study on the effect of three-dimensional porous structure on the sintering of nickel nanoparticles in the Ni/YSZ anode Peer-reviewed

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

    ECS Transactions　57　(1)　2459-2464　2013

    DOI： 10.1149/05701.2459ecst 　

    ISSN： 1938-6737 1938-5862

  77. SOFCの信頼性と構成材料の物理化学的・機械的特性 Peer-reviewed

    川田達也, 渡辺智, 坂本正, 井口史匡, 佐藤一永, 橋本真一, 尾澤伸樹, 島崎智実, 寺田賢二郎, 八代圭司, 雨澤浩史, 橋田俊之, 久保百司, 湯上浩雄, 水崎純一郎

    水素エネルギーシステム　37　(2)　101-106　2012/06/30

  78. Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Process Peer-reviewed

    T. Kuwahara, H. Ito, Y. Higuchi, N. Ozawa, M. Kubo

    J. Phys. Chem. C　116　12525-12531　2012

    DOI： 10.1021/jp3002542 　

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

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

    FARADAY DISCUSSIONS　156　137-146　2012

    DOI： 10.1039/c2fd00125j 　

    ISSN： 1359-6640

    eISSN： 1364-5498

  80. Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics Peer-reviewed

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

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

    DOI： 10.1021/jp207065n 　

    ISSN： 1932-7447

  81. Density Functional Theory Investigation on the Dissociation and Adsorption Processes of N2 on Pd(111) and Pd3 Ag(111) Surfaces Peer-reviewed

    Allan Abraham B. Padama, Nobuki Ozawa, Yogi Wibisono Budhi, Hideaki Kasai

    Japanese Journal of Applied Physics　50　045701　2011/01/25

    DOI： 10.1143/JPSJ.80.024601 　

  82. A First Principles Study on Dissociation and Adsorption Processes of H-2 on Pd3Ag(111) Surface Peer-reviewed

    Hermawan Kresno Dipojono, Allan Abraham B. Padama, Nobuki Ozawa, Hiroshi Nakanishi, Hideaki Kasai

    JAPANESE JOURNAL OF APPLIED PHYSICS　49　(11)　115702　2010/11

    DOI： 10.1143/JJAP.49.115702 　

    ISSN： 0021-4922

    eISSN： 1347-4065

  83. Quantum States and Diffusion of Lithium Atom Motion on a Graphene Peer-reviewed

    Yoshiyuki Kubota, Nobuki Ozawa, Hiroshi Nakanishi, Hideaki Kasai

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN　79　(1)　014601　2010/01

    DOI： 10.1143/JPSJ.79.014601 　

    ISSN： 0031-9015

  84. Interactions of hydrogen with solid surfaces Peer-reviewed

    Nobuki Ozawa, Mamoru Sakaue, Hideaki Kasai

    Journal of the Vacuum Society of Japan　53　(10)　592-601　2010

    DOI： 10.3131/jvsj2.53.592 　

    ISSN： 1882-2398

  85. Modeling the reactive ion etching process for the CoO(001) surface via first principles calculations Peer-reviewed

    Nobuki Ozawa, Tanglaw Roman, Melanie David, Hirofumi Kishi, Hideaki Kasai

    JOURNAL OF PHYSICS-CONDENSED MATTER　20　(35)　355006　2008/09

    DOI： 10.1088/0953-8984/20/35/355006 　

    ISSN： 0953-8984

    eISSN： 1361-648X

  86. Adsorption and diffusion property of a hydrogen atom on a Pd(3)Ag(111) surface Peer-reviewed

    N. Ozawa, N. B. Arboleda, H. Nakanishi, N. Shimoji, H. Kasai

    SURFACE AND INTERFACE ANALYSIS　40　(6-7)　1108-1112　2008/06

    DOI： 10.1002/sia.2826 　

    ISSN： 0142-2421

  87. First principles study of hydrogen atom adsorption and diffusion on Pd3Ag(111) surface and in its subsurface Peer-reviewed

    Nobuki Ozawa, Nelson B. Arboleda, Hiroshi Nakanishi, Hideaki Kasai

    SURFACE SCIENCE　602　(4)　859-863　2008/02

    DOI： 10.1016/j.susc.2007.12.010 　

    ISSN： 0039-6028

    eISSN： 1879-2758

  88. Density functional theory based evaluations of the reactive ion etchin: Process model for TiO<inf>2</inf> (anatase) thin film Peer-reviewed

    Hirofumi Kishi, Nobuki Ozawa, Melanie Y. David, Tanglaw A. Roman, Nelson B. Arboleda, Wilson A.T. Diño, Hiroshi Nakanishi, Hideaki Kasai, Fumiyoshi Takano, Hisashi Shima, Hiro Akinaga

    Journal of the Vacuum Society of Japan　51　(6)　397-400　2008

    DOI： 10.3131/jvsj2.51.397 　

    ISSN： 1882-2398

  89. Quantum states of hydrogen atom motion on the Pd(111) surface and in the subsurface Peer-reviewed

    Nobuki Ozawa, Nelson B. Arboleda, Tanglaw A. Roman, Hiroshi Nakanishi, Wilson A. Dino, Hideaki Kasai

    JOURNAL OF PHYSICS-CONDENSED MATTER　19　(36)　365214　2007/09

    DOI： 10.1088/0953-8984/19/36/365214 　

    ISSN： 0953-8984

    eISSN： 1361-648X

  90. Potential energy of hydrogen atom motion on Pd(111) surface and in subsurface: A first principles calculation Peer-reviewed

    Nobuki Ozawa, Tanglaw A. Roman, Hiroshi Nakanishi, Hideaki Kasai, Nelson B. Arboleda, Wilson Agerico Dino

    JOURNAL OF APPLIED PHYSICS　101　(12)　123530　2007/06

    DOI： 10.1063/1.2749295 　

    ISSN： 0021-8979

    eISSN： 1089-7550

  91. Quantum states of a hydrogen atom adsorbed on Cu(100) and (110) surfaces Peer-reviewed

    Nobuki Ozawa, Tanglaw Roman, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai

    PHYSICAL REVIEW B　75　(11)　115421　2007/03

    DOI： 10.1103/PhysRevB.75.115421 　

    ISSN： 1098-0121

  92. A behavior of a hydrogen atom of Pd0.75Ag0.25(111) Peer-reviewed

    Nobuki Ozawa, Hiroshi Nakanishi, Shinichi Kunikata, Hideaki Kasai

    Shinku/Journal of the Vacuum Society of Japan　50　(6)　440-443　2007

    DOI： 10.3131/jvsj.50.440 　

    ISSN： 0559-8516

  93. Quantum states of hydrogen (H, D, T) atoms on Cu(100) and (110) surfaces Peer-reviewed

    N. Ozawa, T. A. Roman, H. Nakanishi, H. Kasai

    SURFACE SCIENCE　600　(18)　3550-3554　2006/09

    DOI： 10.1016/j.susc.2005.12.068 　

    ISSN： 0039-6028

Show all ︎Show first 5

Misc. 26

  1. マルチスケールシミュレーションによる燃料電池設計

    許 競翔, 樋口祐次, 尾澤伸樹, 久保百司

    日本機械学会誌　119　(1176)　608-611　2016

    Publisher: The Japan Society of Mechanical Engineers

    DOI： 10.1299/jsmemag.119.1176_608 　

    ISSN： 0021-4728

  2. ダイヤモンドライクカーボンの水潤滑プロセスにおけるトライボケミカル反応シミュレーション

    白 珊丹, 樋口 祐次, 尾澤 伸樹, 久保 百司

    NEW DIAMOND　119　(31)　23-26　2015/10/25

    Publisher: ニューダイヤモンドフォーラム

  3. 東北大学 金属材料研究所 計算材料学研究部門（久保研究室）

    樋口祐次, 尾澤伸樹, 久保百司

    アンサンブル　17　185-188　2015

  4. Elucidation of Chemical Mechanical Polishing Mechanism for Hard-to-Process Materials by Quantum Chemical Molecular Dynamics Simulations

    Kentaro Kawaguchi, Takehiro Aizawa, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

    Journal of Japanese Society of Tribologists　59　(12)　?-?　2014/12/15

    Publisher: Japansese Society of Tribologists

    DOI： 10.18914/tribologist.59.12_780 　

    ISSN： 0915-1168

  5. Multi-Physics Simulation for High-Performance and High-Durability of Fuel Cell Materials

    Nobuki Ozawa, Kosuke Nakamura, Yuji Higuchi, Momoji Kubo

    Journal of The Surface Science Society of Japan　334　(12)　?-?　2013/12/15

    Publisher: The Surface Science Society of Japan

    DOI： 10.1380/jsssj.34.656 　

    ISSN： 0388-5321

  6. 6PM3-PMN-018 Computational Simulation on Change of Surface Property in Water Lubrication of Silicon Carbide

    Kobayashi Yoshihiko, Sato Seiichiro, Bai Shandan, Higuchi Yuji, Ozawa Nobuki, Adachi Koshi, Kubo Momoji

    2013　(5)　193-194　2013/11/04

    Publisher: The Japan Society of Mechanical Engineers

    More details Close

    Friction of silicon carbide (SiC) films under water environment shows a low friction coefficient experimentally. Understanding of the mechanism is essential to improve friction characteristics of the SiC films. However, it is difficult to directly obtain atomic-scale dynamics with chemical reactions by experiments. In this study, our purpose is to reveal the chemical reactions of the SiC surface under water lubrication by our first-principles molecular dynamics (FPMD) and tight-binding quantum chemical molecular dynamics (TB-QCMD) methods. First, we performed the simulation of SiC sliding in water by our FPMD method and then Si-OH and C-H bonds were generated on the surface. Next, we also simulated the larger model of SiC in water environment by our TB-QCMD method. Then, the generation of Si-O-Si bonds and the growth of Si-O-Si bond chains were observed. We suggest that this growth relates to the low friction property of the SiC surface.

  7. 6AM2-C-4 CMP Process Analysis of α-Al_2O_3 Substrate by Silica Abrasive Grain via Computational Method

    Ozawa Nobuki, Zhou Kang, Aizawa Takehiro, Higuchi Yuji, Kubo Momoji

    2013　(5)　115-116　2013/11/04

    Publisher: The Japan Society of Mechanical Engineers

    More details Close

    In order to reveal a chemical mechanical polishing (CMP) mechanism of a sapphire substrate by a colloidal silica abrasive grain, we investigated a polishing process of an α-Al_2O_3(0001) surface by a SiO_2 cluster under water environment by a first-principles calculation. The results show that the mechanical pressing by the SiO_2 cluster and the chemical reaction with a H_2O molecule introduce the break of the Al-O bond of the α-Al_2O_3(0001) surface. In addition, after the chemical reaction with H_2O, an Al(OH)_3 molecule is generated and desorbs from the α-Al_2O_3 surface in the CMP process.

  8. I132 A First-Principles Investigation on Catalyst Activity of Pt-Ru Alloy Nano Particle in Polymer Electrolyte Fuel Cell

    Ozawa Nobuki, Higuchi Yuji, Kubo Momoji

    Procee[d]ings of Thermal Engineering Conference　2013　283-284　2013/10/18

    Publisher: The Japan Society of Mechanical Engineers

    More details Close

    A PtRu alloy nano-particle attracts attention as an anode catalyst in a polymer electrolyte fuel cell because of its higher tolerability for CO poisoning than a Pt nano-particle. To reveal the mechanism of the high tolerability for CO in the PtRu alloy nano-particle, we investigated adsorption process of a CO molecule on the Pt and PtRu alloy nano-particles by first-principles calculation. The results show that the bond length of the CO molecule adsorbed on the PtRu alloy nano-particle is longer than that on the Pt nano-particle. This indicates that the PtRu alloy nano-particle oxidizes a CO molecule to a CO_2 molecule more easily than the Pt nano-particle. In addition, the CO molecule is more difficult to adsorb on the Pt atom in the PtRu alloy nano-particle than that in the Pt nano-particle.

  9. Elucidation of Mechanical Polishing Mechanism Controlled by Chemical Reaction: Quantum Chemical Molecular Dynamics Simulation and First-Principles Calculation

    Nobuki Ozawa, Kentaro Kawaguchi, Momoji Kubo

    Journal of Japanese Society of Tribologists　58　(9)　616-621　2013/09/15

    Publisher: Japansese Society of Tribologists

    ISSN： 0915-1168

  10. 第一原理計算を用いたペロブスカイト型酸化物砥粒におけるガラス研磨性能の検討と代替砥粒の理論的設計

    尾澤伸樹, 中村美穂, 河口健太郎, 石川岳志, 樋口祐次, 久保百司

    応用物理学会春季学術講演会講演予稿集(CD-ROM)　60th　2013

  11. Computational Simulation for Planarization of Glass Surface: Proposal of Design Principles for Alternative Abrasive Grain of CeO2

    Nobuki Ozawa, Miho Nakamura, Momoji Kubo

    Journal of the Japan Society for Precision Engineering　78　(11)　941-946　2012/11/05

    Publisher: The Japan Society for Precision Engineering

    DOI： 10.2493/jjspe.78.941 　

    ISSN： 0912-0289

  12. J056034 High-Speed Screening of Ethylene Glycol Oxidation Catalyst for Alkaline Fuel Cells via Computational Science Method

    OZAWA Nobuki, KOBAYASHI Akira, FUJITA Miou, HIGUCHI Yuji, KUBO Momoji

    Mechanical Engineering Congress, Japan　2012　"J056034-1"-"J056034-3"　2012/09/09

    Publisher: The Japan Society of Mechanical Engineers

    More details Close

    In this study, to elucidate highly-selective catalyst materials for an oxidation reaction of an ethylene glycol (HOCH_2CH_2OH) to an oxalic acid ((COOH)_2), we performed high-speed screening of effective metal catalyst for partial oxidation of HOCH_2CH_2OH via first-principles calculations. Here, to screen effective element for the partial oxidation process, we investigated the oxidation reactivity of the ethylene glycol on the Fe(001), Ni(111), Co(0001), Cu(111), and Pt(111) surfaces. Fe, Ni, and Co are found to be effective for the dissociations of O-H and C-H bonds of HOCH_2CH_2OH, which are elementary reactions process of the above partial oxidation. In addition, the dissociation of the C-H bond is found to require the step structure on the metal catalyst surface. Furthermore, we revealed that Pt completely oxidizes an ethylene glycol to a carbon dioxide since the C-C bond is broken by Pt at the oxidation process. Therefore, we suggest that highly-selective catalyst materials for the partial oxidation of the ethylene glycol consist of Fe, Ni, and Co.

  13. Polishing Process Simulation of SiO2 by CeO2 Abrasive Grain under Wet Environment

    Nobuki Ozawa, Muneyuki Ishikawa, Miho Nakamura, Momoji Kubo

    Journal of The Surface Science Society of Japan　33　(6)　351-356　2012/06/10

    Publisher: The Surface Science Society of Japan

    DOI： 10.1380/jsssj.33.351 　

    ISSN： 0388-5321

  14. Analytical Technology -Introduction to Atomistic and Molecular Simulations-

    Nobuki Ozawa, Momoji Kubo

    JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS　57　(4)　255-256　2012

    ISSN： 0915-1168

  15. 26pYG-3 Quantum states of a hydrogen atom near the crystalline Pd

    Ozawa N, Nakanishi H, Kasai H

    Meeting abstracts of the Physical Society of Japan　64　(2)　815-815　2009/08/18

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  16. 22pPSA-16 A behavior of a hydrogen atom on Pd based alloy surfaces and in their subsurfaces II

    Ozawa N, Roman Tanglaw, Nakanishi H, Kasai H

    Meeting abstracts of the Physical Society of Japan　63　(2)　830-830　2008/08/25

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  17. Pb表面及び内部における水素原子貯蔵状態の第一原理計算による解析

    尾澤伸樹, ARBOLEDA Nelson B.,Jr, 中西寛, 下地伸明, 笠井秀明

    日本物理学会講演概要集　63　(1)　891　2008/02/29

    ISSN： 1342-8349

  18. 24pPSA-55 A study of storage of the hydrogen atoms on the Pd(111) surface and in its subsurface via first principles calculations

    Ozawa N, Arboleda Jr, Nelson B, Nakanishi H, Shimoji N, Kasai H

    Meeting abstracts of the Physical Society of Japan　63　(1)　891-891　2008/02/29

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  19. 分子の運動エネルギーにより誘起される固体表面反応機構の研究

    ムヒダ リフキ, 岸智弥, アジェリコ ウィルソン, 尾澤伸樹, 松本茂野, 中西寛, 津田宗幸, 宮本敬太

    日本原子力研究開発機構JAEA-Review　65-67　2008/02

  20. 23pXK-8 A quantum behavior of the hydrogen atom on the Pd(111) surface and in its subsurface with the lattice relaxation effects

    Ozawa N, Arboleda Jr, Nelson B, Nakanishi H, Kasai H

    Meeting abstracts of the Physical Society of Japan　62　(2)　955-955　2007/08/21

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  21. Pd(111)表面上及び表面内部における水素原子の拡散及び吸収反応の量子力学的解析

    尾澤伸樹, BUNTIMIL Arboleda, Nelson Jr, ROMAN Tanglaw Abat, 中西寛, DINO Wilson Agerico, 笠井秀明

    応用物理学関係連合講演会講演予稿集　54th　(2)　732　2007/03/27

  22. 21pWH-11 Behavior of the hydrogen atom of the Pd and PdAg surface

    Ozawa N, Roman Tanglaw Abat, Nakanishi H, Kasai H

    Meeting abstracts of the Physical Society of Japan　62　(1)　929-929　2007/02/28

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  23. 25pYK-3 Quantum behavior of the hydrogen atom in the Pd(111) subsurface II

    Ozawa N, Roman Tanglaw Abat, Nakanishi H, Kasai H

    Meeting abstracts of the Physical Society of Japan　61　(2)　804-804　2006/08/18

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  24. 27pXJ-8 Quantum behavior of the hydrogen atom in the Pd(111) subsurface

    Ozawa N, Roman Tanglaw Abat, Nakanishi H, Kasai H

    Meeting abstracts of the Physical Society of Japan　61　(1)　867-867　2006/03/04

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  25. 28aYA-11 Calculation methods for protonic conduction path in perovskite-type oxides

    Nakanishi H, Kasai H, Dino Wilson Agerico, Ozawa N, Kanda R, Uemura S, Park J.J, Doi A

    Meeting abstracts of the Physical Society of Japan　61　(1)　937-937　2006/03/04

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

  26. 21aPS-47 Quantum states of hydrogen (H,D,T) atoms on Cu(001) and Cu(110) surfaces

    Ozawa N, Nakanishi N, Kasai H

    Meeting abstracts of the Physical Society of Japan　60　(2)　766-766　2005/08/19

    Publisher: The Physical Society of Japan (JPS)

    ISSN： 1342-8349

Show all ︎Show first 5

Books and Other Publications 1

  1. Physics of Surface, Interface and Cluster Catalysis

    Hideaki Kasai, Mary Clare, Sison Escaño, Pedrag Lazic, Yuji Kunisada, Matthew T Darby, Simone Piccinin, Michail Stamataki, Nobuki Ozawa, Hiroshi Nakanishi

    2016/03

Presentations 99

  1. 第一原理計算による固体高分子形燃料電池アノード用Pt系合金/酸化物触媒上の化学反応の解析

    尾澤伸樹, 倉成好太, 久保百司

    第25回燃料電池シンポジウム　2018/05/17

  2. PEFCアノードにおけるPt系合金/酸化物触媒上の化学反応の第一原理計算

    尾澤伸樹, 倉成好太, 久保百司

    電気化学会第85回大会　2018/03/09

  3. 固体高分子形燃料電池におけるPt/酸化物複合触媒の不純物被毒耐性の第一原理計算による検討

    尾澤伸樹, 倉成好太, 久保百司

    日本コンピュータ化学会2017秋季年会　2017/10/21

  4. 計算科学シミュレーションによる化学機械研磨プロセスにおけるマルチフィジックス現象の解明

    尾澤伸樹, 河口健太郎, 久保百司

    精密工学会2017年度秋季大会　2017/09/21

  5. 固体高分子形燃料電池燃料極におけるSnO2の複合化がPt触媒の不純物被毒耐性に与える影響の第一原理計算による検討

    尾澤伸樹, 倉成好太, 久保百司

    第120回触媒討論会　2017/09/13

  6. First-Principles Calculation of Impurity Adsorption on Pt-based Materials for Polymer Electrolyte Fuel Cell Anode International-presentation

    Nobuki Ozawa, Momoji Kubo

    ACCMS-9　2017/08/08

  7. First-Principles Study on Tolerance of Pt Cluster on SnO2(110) to CO Poisoning in Polymer Electrolyte Fuel Cell Anode International-presentation Invited

    Nobuki Ozawa, Momoji Kubo

    The International Symposium on Pure & Applied Chemistry 2017　2017/06/08

  8. 固体高分子形燃料電池アノードのPt系合金触媒における不純物耐性の第一原理計算による検討

    尾澤伸樹, 加地剛史, 久保百司

    第24回燃料電池シンポジウム　2017/05/25

  9. First-Principles Study on Poisoning Tolerance of Pt Alloy Nano-Particle Catalyst in Polymer Electrolyte Fuel Cell Anode International-presentation

    Nobuki Ozawa, Tsuyoshi Kaji, Momoji Kubo

    16th Korea-Japan Symposium on Catalysis　2017/05/15

  10. PEFCアノードのPt系合金ナノ粒子担持 酸化物触媒における不純物吸着状態の第一原理計算

    尾澤伸樹, 加地剛史, 久保百司

    電気化学会第84回大会　2017/03/25

  11. First-Principles Study of Impurity Poisoning on Pt-Skin/Pt Alloy Nano-Particle in PEFC Anode International-presentation Invited

    尾澤伸樹, 加地剛史, 久保百司

    2nd International Workshop on Quantum Engineering Design: Materials Design and Realization　2017/03/21

  12. 固体高分子形燃料電池における高い不純物耐性を有するPtスキン-Pt系合金アノード触媒の第一原理計算による検討

    尾澤伸樹, 加地剛史, 久保百司

    第118回触媒討論会　2016/09/21

  13. Resistance of Pt-Skin/PtCo Alloy to CO Poisoning in Polymer Electrolyte Fuel Cell Anode: A First-Principles Study International-presentation Invited

    尾澤伸樹, 加地剛史, 久保百司

    International Symposium on Pure and Applied Chemistry 2016　2016/08/16

  14. Resistance of Pt-Skin/PtCo Alloy Catalyst to CO and NH3 Adsorption in Polymer Electrolyte Fuel Cell Anode: First-Principles Study International-presentation

    尾澤伸樹, 加地剛史, 久保百司

    16th International Conference on Theoretical Aspects of Catalysis　2016/06/19

  15. 固体高分子形燃料電池アノードのPt系合金触媒における不純物耐性の第一原理計算による検討

    尾澤伸樹, 加地剛史, 久保百司

    第23回燃料電池シンポジウム　2016/05/26

  16. PEFCアノードにおけるPtスキンPtCo合金触媒の不純物耐性の第一原理計算

    尾澤伸樹, 加地剛史, 久保百司

    電気化学会第83回大会　2016/03/29

  17. First-Principles Study on Catalyst Activity of Metal Surface for Oxidation Reaction of Ethylene Glycol in Alkaline Fuel Cell International-presentation Invited

    尾澤伸樹

    International Workshop on Quantum Engineering Design: Materials Design and Realization　2016/03/24

  18. PEFCアノードにおける不純物除去プロセスの第一原理計算による解明 Invited

    尾澤伸樹

    第46回セミコンファレンス、第28回東北若手の会　2015/12/04

  19. アルカリ形燃料電池の燃料再利用に向けたSnO2クラスター上におけるシュウ酸還元反応の第一原理計算

    尾澤伸樹, 樋口祐次, 久保百司

    第116回触媒討論会　2015/09/16

  20. First-Principles Study of Oxidation Process of CO on Pt-Ru Alloy Nano-Particle Catalyst in PEFC International-presentation

    Nobuki Ozawa, Tsuyoshi Kaji, Yuji Higuchi, Tatsuya Takeguchi, Kiyotaka Asakura, Momoji Kubo

    7th International Fuel Cell Workshop 2015　2015/08/27

  21. 固体高分子形燃料電池のPt22Ru33合金ナノ粒子触媒におけるCO酸化反応プロセスの第一原理計算による解析

    尾澤伸樹, 樋口祐次, 竹口竜弥, 朝倉清高, 久保百司

    第22回燃料電池シンポジウム　2015/05/28

  22. 分子動力学法による使用済みガラス研磨用セリア砥粒の再生シミュレーション

    尾澤伸樹, 周康, 河口健太郎, 樋口祐次, 久保百司

    精密工学会2015年度春季大会　2015/03/17

  23. 第一原理計算を用いた固体高分子形燃料電池におけるPt22Ru33合金ナノ粒子触媒のCO酸化反応特性の研究

    尾澤伸樹, 樋口祐次, 竹口竜弥, 朝倉清高, 久保百司

    電気化学会第82回大会　2015/03/15

  24. Chemical Mechanical Properties of Perovskite Oxide Abrasive Grain: First-Principles Approach International-presentation

    Nobuki Ozawa, Yuji Higuchi, Momoji Kubo

    International conference on Planarization/CMP Technology 2014　2014/11/19

  25. Activity and Selectivity of Fe-Based Alloy Surface for Ethylene Glycol Oxidation in Alkaline Fuel Cell: First-Principles Study International-presentation

    Nobuki Ozawa, Shigeki Chieda, Yuji Higuchi, Momoji Kubo

    Vietnam Malaysia International Chemical Congress　2014/11/07

  26. High Resistance Property of Pt22Ru33 Alloy Nano-Particle in Polymer Electrolyte Fuel Cell by First-Principles Calculation International-presentation

    Nobuki Ozawa, Yuji Higuchi, Tatsuya Takeguchi, Kiyotaka Asakura, Momoji Kubo

    18th Malaysian International Chemical Congress　2014/11/03

  27. 第一原理計算による固体高分子形燃料電池のPt-Ru合金ナノ粒子触媒上におけるCO除去反応の研究

    尾澤伸樹, 樋口祐次, 竹口竜弥, 朝倉清高, 久保百司

    第114回触媒討論会　2014/09/25

  28. 計算科学シミュレーションによるシリカ砥粒を用いたα-Al2O3基板の化学機械研磨プロセスの検討

    尾澤伸樹, 會澤豪大, 河口健太郎, 樋口祐次, 久保百司

    2014年度精密工学会秋季大会学術講演会　2014/09/16

  29. First-Principles Study of Catalyst Activity on Metal Surface for Oxidation Reaction of Ethylene Glycol in Alkaline Fuel Cell International-presentation

    Shigeki Chieda, Nobuki Ozawa, Yuji Higuchi, Momoji Kubo

    The Seventh Tokyo Conference on Advanced Catalytic Science and Technology　2014/06/01

  30. 第一原理計算に基づいたPEFCのPt-Ru合金ナノ粒子触媒上におけるCOの化学反応プロセスの検討COの化学反応プロセスの検討

    尾澤伸樹, 樋口祐次, 久保百司

    第21回燃料電池シンポジウム　2014/05/29

  31. 第一原理計算を用いた固体高分子形燃料電池のPt-Ru合金ナノ粒子触媒活性の研究

    尾澤伸樹, 樋口祐次, 久保百司

    電気化学会第81回大会　2014/03/29

  32. First-Principles Study of Oxidation Reaction of Ethylene Glycol on Metal Surface in Alkaline Fuel Cell International-presentation

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

    CRC International Symposium: Catalysis and Technology for Green Innovation　2014/03/17

  33. First-Principles Study on CMP Process of Glass Surface by Perovskite Oxide Abrasive Grain International-presentation

    N. Ozawa, M. Nakamura, K. Kawaguchi, Y. Higuchi, M. Kubo

    The 8th General Meeting of ACCMS-VO　2013/11/07

  34. シリカ砥粒によるα-Al2O3基板の化学機械研磨プロセスの計算科学手法を用いた解析

    尾澤伸樹, 周康, 會澤豪大, 樋口祐次, 久保百司

    第5回マイクロ・ナノ工学シンポジウム　2013/11/05

  35. 固体高分子形燃料電池におけるPt-Ru合金ナノ粒子触媒活性の第一原理計算による検討

    尾澤伸樹, 樋口祐次, 久保百司

    日本機械学会 熱工学コンファレンス2013　2013/10/19

  36. シリカ砥粒を用いたα-Al2O3基板の化学機械研磨メカニズムの第一原理計算による検討

    尾澤伸樹, 周康, 會澤豪大, 樋口祐次, 久保百司

    2013年第74回応用物理学会秋季学術講演会　2013/09/16

  37. Computational Study on Chemical Mechanical Polishing Properties of Perovskite Oxide Abrasive Grain International-presentation

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

    The fifth World Tribology Congress　2013/09/08

  38. First-Principles Calculation on CMP Process of Glass Surface by CeO2 Particle and Design of Alternative Abrasive Grain International-presentation

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

    40th Leeds-Lyon Symposium on Tribology and Tribochemistry Forum 2013　2013/09/04

  39. Catalyst Activity Analysis of Metal Surface for Oxidation Reaction of Ethylene Glycol in Alkaline Fuel Cell via First-Principles Calculation International-presentation

    Nobuki Ozawa, Shigeki Chieda, Akira Kobayashi, Takeshi Ishikawa, Yuji Higuchi, Momoji Kubo

    The Sixteenth International Symposium on Relations between Homogeneous and Heterogeneous Catalysis (ISHHC-16)　2013/08/04

  40. 計算科学手法に基づいたシリカ砥粒によるサファイア表面の化学機械研磨プロセスの解析

    周康, 尾澤伸樹, 石川岳志, 樋口祐次, 久保百司

    トライボロジー会議2013春　2013/05/20

  41. 第一原理計算を用いたペロブスカイト型酸化物砥粒におけるガラス研磨性能の検討と代替砥粒の理論的設計

    尾澤 伸樹, 中村 美穂, 河口 健太郎, 石川 岳志, 樋口 祐次, 久保 百司

    2013年春季第60回応用物理学会学術講演会　2013/03/27

  42. Computational Simulation on Chemical Mechanical Polishing of Glass Surface by CeO2 Abrasive Grain International-presentation

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

    The Seventh General Meeting of ACCMS-VO　2012/11/23

  43. 第一原理計算に基づくアルカリ形燃料電池における高選択性エチレングリコール酸化触媒の高速スクリーニング

    尾澤伸樹, 小林顕, 冨士田実央, 石川岳志, 樋口祐次, 久保百司

    第110回触媒討論会　2012/09/24

  44. 計算科学手法を用いたペロブスカイト型酸化物砥粒によるガラス表面の化学機械研磨プロセスの解析

    尾澤伸樹, 中村美穂, 河口健太郎, 石川岳志, 樋口祐次, 久保百司

    トライボロジー会議2012秋　2012/09/16

  45. 第一原理計算を用いたペロブスカイト型酸化物砥粒におけるCMP特性の検討

    尾澤伸樹, 中村美穂, 河口健太郎, 石川岳志, 樋口祐次, 久保百司

    2012年度精密工学会秋季大会学術講演会　2012/09/14

  46. アルカリ形燃料電池におけるエチレングリコール酸化触媒の計算科学手法による高速スクリーニング

    尾澤伸樹, 小林顕, 冨士田実央, 石川岳志, 樋口祐次, 久保百司

    日本機械学会 2012年度年次大会　2012/09/09

  47. 第一原理計算によるペロブスカイト型酸化物砥粒の化学機械研磨特性の解析

    尾澤伸樹, 中村美穂, 河口健太郎, 石川宗幸, 樋口祐次, 久保百司

    トライボロジー会議2012春　2012/05/14

  48. First-Principles Study on Chemical Reaction in CMP Process of Glass Surface by CeO2 particle International-presentation

    Muneyuki Ishikawa, Kentaro Kawaguchi, Miho Nakamura, Nobuki Ozawa, Tomomi Shimazaki, Momoji Kubo

    International Association of Colloid and Interface Scientists 2012　2012/05/13

  49. アルカリ形燃料電池におけるエチレングリコール酸化触媒の第一原理計算を用いた高速スクリーニング

    尾澤伸樹, 小林顕, 冨士田実央, 樋口祐次, 久保百司

    電気化学会第79大会　2012/03/29

  50. 計算科学手法によるCaZrO3砥粒の化学機械研磨特性の解明

    尾澤伸樹, 中村美穂, 河口健太郎, 石川宗幸, 樋口祐次, 久保百司

    日本セラミックス協会2012年年会　2012/03/19

  51. 計算科学シミュレーションによる電界がCeO2ナノ砥粒の研磨特性に与える影響の解明

    尾澤伸樹, 河口健太郎, 石川宗幸, 中村美穂, 樋口祐次, 久保百司

    2012年度精密工学会春季大会　2012/03/14

  52. CeO2砥粒によるガラス表面の化学反応を伴う機械研磨プロセスのシミュレーション

    第2回表面科学若手研究会　2011/11/19

  53. アルカリ形燃料電池アノードにおけるエチレングリコール酸化反応の第一原理計算による解析

    尾澤伸樹, 周康, 久保百司

    第108回触媒討論会　2011/09/20

  54. SiO2表面におけるCeO2系スラリーの化学機械研磨シミュレーション

    尾澤伸樹, 石川宗幸, 樋口祐次, 久保百司

    2011年秋季第72回応用物理学会学術講演会　2011/08/29

  55. Tight-Binding 量子分子動力学法によるダイヤモンドライクカーボンの低摩擦機構の解明：摩擦下における水素生成反応

    尾澤伸樹, 林健太郎, 樋口祐次, 島崎智実, 久保百司

    第9回 水素量子アトミクス研究会　2011/08/22

  56. 計算科学手法によるCeO2スラリーの化学機械研磨特性の解析及び代替砥粒設計

    尾澤伸樹, 石川宗幸, 久保百司

    日本コンピュータ化学会2011年春季年会　2011/06/15

  57. 計算科学手法を用いたCeO2砥粒の化学機械研磨特性の解析

    尾澤伸樹, 石川宗幸, 久保百司

    トライボロジー会議2011春　2011/05/23

  58. アルカリ形燃料電池アノードにおけるエチレングリコールの金属表面吸着状態の第一原理計算

    尾澤伸樹, 久保百司

    電気化学会第78回大会　2011/03/29

  59. 計算科学シミュレーションによるCeO2系ナノ粒子の化学機械研磨プロセスの解明

    尾澤伸樹, 石川宗幸, 久保百司

    2011年度精密工学会春季大会　2011/03/14

  60. SOFC 電極材料の劣化特性解明のためのマルチスケールシミュレーション

    尾澤伸樹, 坂之井遼太, 高橋健, 許競翔, 青柳広樹, 松山健男, 中村美穂, 島崎智実, 寺田賢二郎, 久保百司

    第１９回SOFC研究発表会　2010/12/16

  61. 計算科学によるセリア砥粒の研磨メカニズムの解明と代替材料設計

    尾澤伸樹, 石川宗幸, 久保百司

    プラナリゼーションCMPとその応用技術専門委員会第１０６回研究会　2010/12/15

  62. 分子動力学法及び第一原理計算によるCe1-xLaxO2-x/2における化学機械研磨特性の理論的解析

    尾澤伸樹, 石川宗幸, 佐藤支保, 久保百司

    第106回触媒討論会　2010/09/18

  63. 第一原理計算及び分子動力学法によるCe1-2xLa2xO2-x及びSrFeO3-xナノ粒子の化学機械研磨特性の解析

    尾澤伸樹, 佐藤支保, 石川宗幸, 久保百司

    トライボロジー会議２０１０秋　2010/09/15

  64. Chemical mechanical polishing processes of La-doped CeO2 nanocrystals via computational simulations International-presentation

    Nobuki Ozawa, Shiho Sato, Momoji Kubo

    13th International Conference on Theoretical Aspects of Catalysis　2010/06/23

  65. 分子動力学法によるCeO2-La2O3ナノ粒子の研磨プロセス機構の解析

    尾澤伸樹, 佐藤支保, 久保百司

    日本コンピュータ化学会2010年春季年会　2010/05/20

  66. Laを添加したCeO2ナノ粒子の研磨特性の解析 -計算科学シミュレーション-

    尾澤伸樹, 佐藤支保, 久保百司

    ナノ学会第8回大会　2010/05/13

  67. A study of typical behaviors of hydrogen on Pd(111) and Pd3Ag(111) surfaces International-presentation

    Nobuki Ozawa, Tanglaw Roman, Hiroshi Nakanishi, Momoji Kubo, Hideaki Kasai

    The Fourth General Meeting of ACCMS-VO　2010/01/12

  68. A study of incident hydrogen atom behaviors into the Pd(111) surface via quantum methods International-presentation

    N. Ozawa, H. Nakanishi, H. Kasai

    Second International Symposium on Atomically Controlled Fabrication　2009/11/25

  69. Quantum dynamics of a hydrogen atom into the Pd(111) subsurface International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, H. Kasai

    The 11th ISSP International Symposium (ISSP-11) on Hydrogen and Water in Condensed Matter Physics　2009/10/12

  70. Pdクラスター表面近傍における量子様態の解析

    尾澤伸樹, 中西寛, 笠井秀明

    日本物理学会2009年秋季大会　2009/09/25

  71. Quantum dynamics behaviors of a hydrogen atom near the surfaces of bulk and crystalline Pd International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, H. Kasai

    The 26th European Conference on Surface Science　2009/08/30

  72. Pd(111)表面における水素原子の量子様態

    尾澤伸樹, 中西寛, 笠井秀明

    日本金属学会2009年春期大会　2009/03/28

  73. Adsorption and diffusion of a hydrogen atom on Pd alloy surfaces via quantum manners International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, H. Kasai

    International Symposium on Surface Science and Nanotechnology (ISSS-5)　2008/11/09

  74. A systematic study of hydrogen atom behaviors on various Pd alloy surfaces with the aid of the first principles calculations International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, H. Kasai

    The 4th Vacuum and Surface Sciences Conference of Asia and Australia　2008/10/28

  75. A study of the hydrogen on Pd-Ag alloy surfaces via the first principles calculation International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, H. Kasai

    AVS 55th International Symposium and Exhibition　2008/10/19

  76. Pd合金表面における水素原子の挙動の第一原理計算

    尾澤伸樹, 中西寛, 笠井秀明

    日本金属学会2008年秋季大会　2008/09/23

  77. 量子力学的手法によるPd(111)表面における水素原子の反応過程の解析

    尾澤伸樹, 中西寛, 笠井秀明

    日本物理学会2008年秋季大会　2008/09/20

  78. A theoretical study on quantum behaviors of a hydrogen atom on the Pd and Pd alloy surfaces International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, H. Kasai

    International Conference on Quantum Simulators and Design 2008　2008/05/31

  79. Pd表面及び内部における水素原子貯蔵状態の第一原理計算による解析

    尾澤伸樹, N. B. Arboleda Jr, 中西寛, 下地伸明, 笠井秀明

    日本物理学会第63回年次大会　2008/03/22

  80. 量子力学的手法によるPd(111)表面における水素原子の反応過程の解析

    尾澤伸樹, N. B. Arboleda Jr, 中西寛, 下地伸明, 笠井秀明

    水素量子アトミクス第6回研究会　2007/12/13

  81. Reaction process of gas molecules on the CoO(001) surface in the reactive ion etching via first principles calculations approach International-presentation

    N. Ozawa, H. Kishi, T. Roman, M. David, N. B. Arboleda Jr, H. Nakanishi, H. Kasai

    2nd International Workshop on “Materials Science and Nano-Engineering”　2007/12/04

  82. 格子緩和効果によるPd(111)表面における水素原子の動的振舞いの変化

    尾澤伸樹, N. B. Arboleda Jr, 中西寛, 下地伸明, 笠井秀明

    第48回真空に関する連合講演会　2007/11/14

  83. Quantum mechanical behaviors of hydrogen atom on the Pd(111) and Pd0.75Ag0.25(111) surfaces and in its subsurfaces International-presentation

    N. Ozawa, N. B. Arboleda Jr, H. Nakanishi, H. Kasai

    International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007　2007/10/15

  84. 格子緩和効果を考慮したPd(111)表面及び表面内部における水素原子の量子力学的振る舞い

    尾澤伸樹, N. B. Arboleda Jr, 中西寛, 笠井秀明

    日本物理学会第62回年次大会　2007/09/21

  85. Theoretical study of hydrogen atom behaviors on the Pd(111) surface and in its subsurface via quantum dynamical manners International-presentation

    N. Ozawa, N. B. Arboleda Jr, H. Nakanishi, H. Kasai

    IVC-17/ICSS-13 and ICN+T 2007 Congress　2007/07/02

  86. 第一原理計算を用いたPd表面における水素原子の量子力学的振る舞いの解析

    尾澤伸樹, T. Roman, 中西寛, 笠井秀明

    日本金属学会2007年春季大会　2007/03/28

  87. Pd(111)表面上及び表面内部における水素原子の拡散及び吸収反応の量子力学的解析

    尾澤伸樹, N. B. Arboleda Jr, T. Roman, 中西寛, 笠井秀明

    2007年春季第54回応用物理学関係連合講演会　2007/03/27

  88. Pd表面およびPdAg合金表面における水素原子の振る舞い

    尾澤伸樹, T. Roman, 中西寛, 笠井秀明

    日本物理学会2007年春季大会　2007/03/18

  89. Behavior of a hydrogen atom on the Pd(111) surface and in the subsurface International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, W. A. Di?o, H. Kasai

    International Conference on Quantum Simulators and Design 2006　2006/12/03

  90. Pd3Ag(111)表面における水素原子の振る舞い

    尾澤伸樹, T. Roman, W. A. Di?o, 中西寛, 笠井秀明

    第47回真空に関する連合講演会　2006/11/07

  91. Hydrogen atom absorption and diffusion on the Pd(111) surface and in the subsurface within the framework of quantum method International-presentation

    N. Ozawa, T. Roman, H. Nakanishi, H. Kasai

    The 10th ISSP International Symposium on Nanoscience at Surfaces　2006/10/09

  92. Pd(111)表面上及び表面内部領域における水素原子の量子力学的振る舞いII

    尾澤伸樹, T. Roman, 中西寛, 笠井秀明

    日本物理学会2006年秋季大会　2006/09/23

  93. Quantum states of hydrogen on the Pd(111) surface and in the subsurface International-presentation

    N. Ozawa, T. A. Roman, H. Nakanishi, H. Kasai

    The 24th European Conference on Surface Science　2006/09/04

  94. Pd(111)サブ表面領域における水素原子の量子力学的振る舞い

    尾澤伸樹, T. A. Roman, 中西寛, 笠井秀明

    日本物理学会第61回年次大会　2006/03/27

  95. Cu(100)及びCu(110)表面における水素原子の量子状態

    尾澤伸樹, T. A. Roman, 中西寛, 笠井秀明

    東京大学物性研究所短期研究会「固体における水素の科学」　2005/11/24

  96. Pd(111)サブ表面領域における水素原子の量子的振る舞い

    尾澤伸樹, 中西寛, 笠井秀明

    第46 回真空に関する連合講演会　2005/11/09

  97. Cu(100)及びCu(110)表面上における水素原子（H,D,T）の量子状態

    尾澤伸樹, T. A. Roman, 中西寛, 笠井秀明

    日本物理学会2005年秋季大会　2005/09/19

  98. Quantum states of hydrogen (H, D, T) atoms on Cu(100) and Cu(110) surfaces International-presentation

    N. Ozawa, T. A. Roman, H. Nakanishi, H. Kasai

    The 23rd European Conference on Surface Science　2005/09/04

  99. Cu(110)表面上における水素の量子状態

    尾澤伸樹, 笠井秀明

    日本物理学会第60回年次大会　2005/03/24

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Industrial Property Rights 2

  1. 酸化セリウム砥粒再生方法

    Property Type: Patent

  2. 研磨材料、研磨用組成物及び研磨方法

    Property Type: Patent

Research Projects 6

  1. Development of advanced zeolite catalysts based on retrosynthetic analysis

    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: Tokyo Institute of Technology

    2021/04/01 - 2024/03/31

  2. Development of Simulator for Super-Precision Machining by Nano-Bubbles based on Computational Method

    Offer Organization: Japan Society for the Promotion of Science

    System: Grants-in-Aid for Scientific Research

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

    Institution: Tohoku University

    2020/04/01 - 2023/03/31

  3. Development of Simulator for High Efficient Chemical Mechanical Polishing of Hard-to-Process Materials by Computational Method

    Ozawa Nobuki

    Offer Organization: Japan Society for the Promotion of Science

    System: Grants-in-Aid for Scientific Research

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

    Institution: Tohoku University

    2017/04/01 - 2020/03/31

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    A nano-bubble is recently utilezed for highly efficient chemical mechanical polishing (CMP) of hard-to-process materials such as SiC and AlN substrates. Collapse of nano bubble by shock wave in solvent generates a jet flow at a nano scale, which oxidizes the substrtes to be easily polished during CMP. In this study, the oxidation dynamics of the Si(001) and AlN(0001) substrates induced by nano bubble collapse was investigated by reactive molecuar dynamics simulstion, which is possible to deal chemical reactions. It is revealed that the impact of the jet flows enhances the oxidation of the substrates by water molecules. Moreover, it is suggested that there is the proper value of size and the number of a nano bubble, which satisfies amount of the oxidation and homogeneity of the oxide layer for a highly planarized substrate after polishing.

  4. Theoretical Design of Slurry for Chemical Mechanical Polishing by Computational Simulation

    Nobuki Ozawa

    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

    2014/04/01 - 2017/03/31

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    In order to decrease usage amount of CeO2 for chemical mechanical polishing (CMP) of a glass substrate, theoretical design of an alternative abrasive grain for a CeO2 abrasive grain and dispersing that improves the performance of the slurry with the abrasive grain is aimed to be estalished by computational simulation method. The first-principles calculation result shows that a CeO2 cluster on TiO2(110) takes a lower charge value of Ce atoms than a CeO2 bulk. This implies the increase in the reactivity for glass substrate of the Ce atoms. The potential parameters between beads of the abrasive grains (La-doped CeO2 and SrFeO3), water molecule, and polymer molecules (polyacrylic acid and polyvinylpyrrolidone) for coarse-grained molecular dynamics simulation are determined by first-principles calculation. Moreover, dispersion simulation of the abrasive grain and polymer in the slurry by coarse-grained molecular dynamics method are performed.

  5. Conduction Process of Anion in Alkaline Fuel Cell by Quantum Chemical Molecular Dynamics Method

    OZAW Nobuki

    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

    2011 - 2013

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    In order to develop a high efficient alkaline fuel cell, I investigated an anionic conduction process on a surface of metal catalyst by computational simulation. At first, to enable the simulation of the large-scale model, I speeded out developed tight-binding quantum molecular dynamics code. Then, I realized a high speed calculation 100 times as large as a conventional calculation code. Next, I investigated the anionic diffusion process on Pt and Ag nano-particles by first-principles calculation to evaluate the anionic conduction process on the nano-particles catalyst. Then, the diffusion barrier on the Pt nano-particle shows no value, while that on the Ag nano-particle takes a value of 7.65 kcal/mol.

  6. 量子分子動力学法による表面化学機械研磨機構の解析 Competitive

    2010/01 -

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Media Coverage 1

  1. レアアース使用量低減

    伊勢新聞

    2010/12/15

    Type: Newspaper, magazine

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    ガラス研磨の新技術開発 四日市で８機関が発表

Other 5

  1. 定置用燃料電池システムの低コスト化のためのＭＥＡ高性能化（高濃度ＣＯ耐性アノード触媒の開発）

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    Pt-Ru合金ナノ粒子が高い水素酸化反応活性を示すメカニズムを明らかにすることで、高濃度CO存在下でも高い水素酸化反応活性を有するPt-Ru合金ナノ粒子触媒の理論的な設計指針を提案する。そして、提案した設計指針を基に高CO耐性・高水素酸化活性を有する新規合金ナノ粒子触媒を理論的に設計する。

  2. 酸化セリウム砥粒高速再生技術及びインプロセス処理装置の開発

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    物として処理されてきた。現在は上記社会的背景を受けて本砥粒を再利用する研究が活発化しているが、最新の研究においても一例では再生処理に２日以上の長時間を要するという課題を有している。一方では遠心分離を用いた再生装置も市販されているが、総じて高価格であり、中小企業での導入は難しい。またいずれの研究においても再生砥粒の研磨速度は未使用のものと比較すると低下する傾向にある。本研究における第一工程は、に前処理としてフィルターレスの電界フィルタリング技術を開発し、スラリー中に含まれる未使用状態の砥粒とガラス加工屑（砥粒周囲にSi水和物が付着している砥粒）とを理想的には分離分別する操作である。第二工程は、再生するガラス加工屑（砥粒周囲にSi水和物が付着している砥粒）を接触衝突によりＳｉ水和物を脱離させる処理操作で再生砥粒を生産する。 ここで、Ｓｉ水和物脱離シミュレーション技術の開発により脱離メカニズムを明らかにし、上記脱離技術の開発並びに脱離に必要とする最小エネルギーを明らかにする。 第３工程は、脱離後に浮遊するＳｉ水和物と再生砥粒との分別操作である。ここで肝要なのが、再生砥粒を如何に早く沈降させるかである。浮遊するＳｉ水和物と再生砥粒との比重差を利用し、Ｓｉ水和物の再付着を抑制し、速やかに排出するためにも迅速沈降のための沈降技術が重要である。ここで、排出するＳｉ水和物を含む溶液の廃液処理技術も開発する。

  3. グリーンイノベーションを加速するLED向けサファイア基板の革新的高効率加工システムの開発

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    現在、ＬＥＤ用基板には、窒化ガリウム（GaN）をエピタキシャル成長させる基板として単結晶サファイア基板を用いる方式が最も多く採用されている。本方式に於いて、窒化ガリウムの結晶不良を避けるためには単結晶サファイア基板を高平坦且つ原子レベルで良好な表面粗さに仕上げる必要がある。しかし、この単結晶サファイアはビッカース硬度HV2300（ダイヤモンド、炭化ケイ素に次ぐ硬度）を有する硬脆材であり、化学的安定性を有し仕上げ加工に長時間を要する。また、生産性の向上と低価格化のために基板サイズの大口径化が進んでいる。本研究開発では、６インチサイズをメインターゲットとし、高品位維持し、且つ低価格な基板加工技術の創出を目指す。

  4. 精密研磨向けセリウム使用量低減技術開発及び代替材料開発/代替砥粒及び革新的研磨技術を活用した精密研磨向けセリウム低減技術の開発

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    計算科学に基づき、電子・原子レベルで研磨プロセス中に起こる化学反応ダイナミクス、電子移動ダイナミクス、原子拡散ダイナミクスが解明可能なシミュレータを、多成分系ガラスの研磨プロセスシミュレーションへ発展させ、それによる研磨メカニズムの解明と代替砥粒の設計を目指す。

  5. 高選択的触媒反応によるカーボンニュートラルなエネルギー変換サイクルの開発

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    温暖化問題がますます深刻になる中、環境中の二酸化炭素低減に関する明快なストラテジーの提案が求められている。本研究では、環境中にある材料（アルコール、アンモニア）を媒体としてエネルギーのハイブリッド利用（光、原子力）により、二酸化炭素を環境中に排出しない“カーボンニュートラル(CN)”サイクルを提案し、それを実現するために、液体燃料を選択的にカルボン酸に酸化するあるいはカルボン酸あるいは窒素を還元して燃料を再生するための触媒の開発を行う。燃料の酸化にはアニオン形燃料電池を用い、液体燃料のカルボン酸へ選択酸化する高選択的酸化燃料電池システムを構築する。アルカリ条件下での電極反応では卑金属触媒の使用が可能である。本年度は、エチレングリコール（ＥＧ）を燃料とするアルカリ形燃料電池電極系の実証を行う。触媒には、貴金属を含まないFe-Co-Ni触媒の利用も試みる。反応効率の向上を目指して、ナノメートルサイズのFe-Co-Ni系ナノ合金触媒を作製する。また、アルコールからカルボン酸への選択的酸化を実現する為に、第一原理法に基づく量子計算による物質探索を行う。構造と触媒活性は密接に関係することから、放射光を用いた粉末回折測定により、ナノ合金の精密構造解析システムの構築に着手する。また、本研究において、燃料再生系の開発は最重要課題の１つである。具体的には、燃料の燃焼によって生成する酸化生成物（シュウ酸, 窒素（硝酸）等）を光エネルギーにより、燃料（EG、アンモニア等）へと高効率高選択的に再生しうるシステムを開発する。