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Development of Multi-level Tribology Simulator based on Ultra-accelerated Quantum Chemical Molecular Dynamics

Research Project

Project/Area Number 20226005
Research Category

Grant-in-Aid for Scientific Research (S)

Allocation TypeSingle-year Grants
Research Field Design engineering/Machine functional elements/Tribology
Research InstitutionTohoku University

Principal Investigator

MIYAMOTO Akira  東北大学, 未来科学技術共同研究センター, 教授 (50093076)

Co-Investigator(Kenkyū-buntansha) TAKABA Hiromitsu  東北大学, 大学院工学研究科, 准教授 (80302769)
ENDOU Akira  東北大学, 大学院工学研究科, 准教授 (90344704)
TSUBOI Hideyuki  東北大学, 未来科学技術共同研究センター, 准教授 (20375182)
KOYAMA Michihisa  東北大学, 大学院工学研究科, 助教 (60372306)
HATAKEYAMA Nozomu  東北大学, 未来科学技術共同研究センター, 准教授 (50312666)
SUZUKI Ai  東北大学, 未来科学技術共同研究センター, 助教 (40463781)
MIURA Ryuji  東北大学, 未来科学技術共同研究センター, 助教 (00570897)
NAGUMO Ryo  東北大学, 未来科学技術共同研究センター, 助教
Project Period (FY) 2008 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥199,680,000 (Direct Cost: ¥153,600,000、Indirect Cost: ¥46,080,000)
Fiscal Year 2012: ¥31,200,000 (Direct Cost: ¥24,000,000、Indirect Cost: ¥7,200,000)
Fiscal Year 2011: ¥31,200,000 (Direct Cost: ¥24,000,000、Indirect Cost: ¥7,200,000)
Fiscal Year 2010: ¥31,200,000 (Direct Cost: ¥24,000,000、Indirect Cost: ¥7,200,000)
Fiscal Year 2009: ¥31,200,000 (Direct Cost: ¥24,000,000、Indirect Cost: ¥7,200,000)
Fiscal Year 2008: ¥74,880,000 (Direct Cost: ¥57,600,000、Indirect Cost: ¥17,280,000)
Keywordsマルチレベル / 量子分子動力学 / トライボケミカル / シミュレータ / 摩擦 / 量子分子動力学法 / 設計工学 / 超高速化 / 時間発展加速化理論 / 反応表現付連続体力学 / 粒子間相互作用ポテンシャル精密決定手法 / トライボロジー / 分子シミュレーション / 量子化学計算 / Tight-Binding法 / 古典分子動力学法 / 有限要素法 / 数値流体力学 / 超高速化量子分子動力学法 / トライボケミカル反応 / 潤滑添加剤 / 摩耗防止剤 / 化学反応
Research Abstract

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.

Assessment Rating
Verification Result (Rating)

A

Report

(8 results)
  • 2013 Research Progress Assessment (Verification Result) ( PDF )
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report   Self-evaluation Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (142 results)

All 2013 2012 2011 2010 2009 2008 Other

All Journal Article (55 results) (of which Peer Reviewed: 55 results) Presentation (75 results) (of which Invited: 5 results) Book (1 results) Remarks (11 results)

  • [Journal Article] "Anti- wear Chemistry of ZDDP and Calcium Borate Nano-additive. Coupling Experiments, Chemical Hardness Predictions, and MD Calculations2013

    • Author(s)
      Jean Michel Martin, Tasuku Onodera, Maria-Isabel De Barros Bouchet, Nozomu Hatakeyama, and Akira Miyamoto
    • Journal Title

      Tribol. Lett.

      Volume: 50 Issue: 1 Pages: 95-104

    • DOI

      10.1007/s11249-013-0108-z

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Antiwear Chemistry of ZDDP: Coupling Classical MD and Tight-Binding Quantum Chemical MD Methods (TB-QCMD)2013

    • Author(s)
      Tasuku Onodera,Jean Michel Martin, Clotilde Minfray, Fabrice Dassenoy, and Akira Miyamoto
    • Journal Title

      Tribol. Lett.

      Volume: 50 Issue: 1 Pages: 31-39

    • DOI

      10.1007/s11249-012-0063-0

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface2013

    • Author(s)
      Farouq Ahmed et al.
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 117 Issue: 10 Pages: 5051-5066

    • DOI

      10.1021/jp310946x

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Friction Reduction Mechanism of Hydrogen-and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation2012

    • Author(s)
      Shandan Bai, Tasuku Onodera, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
    • Journal Title

      J. Phys. Chem. C

      Volume: 116 Issue: 23 Pages: 12559-12565

    • DOI

      10.1021/jp300937n

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electronic and Atomistic Roles of Cordierite Substrate in Sintering of Washcoated Catalysts for Automotive Exhaust Gas Emissions Control: Multi-scale Computational Chemistry Approach based on Ultra-Accelerated Quantum Chemical Molecular Dynamics Method2012

    • Author(s)
      Akira Miyamoto et al.
    • Journal Title

      SAE Technical Paper

      Volume: 2012-01-1292

    • DOI

      10.4271/2012-01-1292

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Evaluation for Sintering of Electrocatalysts and Its Effect on Voltage Drops in High-Temperature Proton Exchange Membrane Fuel Cells (HT-PEMFC)2012

    • Author(s)
      Ai Suzuki et al.
    • Journal Title

      International Journal of Hydrogen Energy

      Volume: 37 Issue: 23 Pages: 18272-18289

    • DOI

      10.1016/j.ijhydene.2012.09.016

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Restoration of p53-DNA Interaction Loss upon R273H Mutation by CP-31398 : An Ultra Accelerated Quantum Chemical Molecular Dynamics2012

    • Author(s)
      Shah Md.Abdur Rauf, et al
    • Journal Title

      Medicinal Chemistry Research

      Volume: 21 Issue: 2 Pages: 239-244

    • DOI

      10.1007/s00044-010-9514-z

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Surface Reduction Processes of Cerium Oxide Surfaces by H_2 Using Ultra Accelerated Quantum Chemical Molecular Dynamic Study2011

    • Author(s)
      Md.Khorshed Alam, et al
    • Journal Title

      Catalysis Today

      Volume: 164 Issue: 1 Pages: 9-15

    • DOI

      10.1016/j.cattod.2010.10.011

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Modeling of Hydrogen Vacancy for Dissociative Adsorption of H_2 on Pd(111) Surface by A Quantum Chemical Molecular Dynamics2011

    • Author(s)
      Farouq Ahmed, et al
    • Journal Title

      Catalysis Today

      Volume: 164 Issue: 1 Pages: 16-22

    • DOI

      10.1016/j.cattod.2010.10.009

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational Study on Carrier Injection in Ca/Poly (9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods2011

    • Author(s)
      Itaru Yamashita, et al
    • Journal Title

      Japanese Journal of the Applied Physics

      Volume: 50 Issue: 4S Pages: 04DK02-04DK02

    • DOI

      10.1143/jjap.50.04dk02

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells2011

    • Author(s)
      Sho Hirose, et al
    • Journal Title

      Japanese Journal of the Applied Physics

      Volume: 50 Issue: 4S Pages: 04DP05-04DP05

    • DOI

      10.1143/jjap.50.04dp05

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode2011

    • Author(s)
      Mari Onodera, et al
    • Journal Title

      Japanese Journal of the Applied Physics

      Volume: 50 Issue: 4S Pages: 04DP06-04DP06

    • DOI

      10.1143/jjap.50.04dp06

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Comparison of Reactivity on Step and Terrace Sites of Pd (332) Surface for the Dissociative Adsorption of Hydrogen : A Quantum Chemical Molecular Dynamics Study2011

    • Author(s)
      Farouq Ahmed, et al
    • Journal Title

      Applied Surface Science

      Volume: 257 Pages: 10503-10513

    • DOI

      10.1016/j.apsusc.2011.07.028

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] CO Oxidation and NO Reduction on MgO(100) Supported Pd Cluster : A Quantum Chemical Molecular Dynamics Study2011

    • Author(s)
      Farouq Ahmed, et al
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 115 Issue: 49 Pages: 24123-24132

    • DOI

      10.1021/jp204348e

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Influence of surface chemistry on the electronic properties of graphene nanoflakes2011

    • Author(s)
      Arunabhiram Chutia, et at
    • Journal Title

      Chemical Physics Letters

      Volume: 503 Issue: 1-3 Pages: 91-96

    • DOI

      10.1016/j.cplett.2010.12.057

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] lonomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC) : Effects on diffusion and performance2011

    • Author(s)
      Ai Suzuki, et al
    • Journal Title

      International Journal of Hydrogen Energy

      Volume: 36 Issue: 3 Pages: 2221-2229

    • DOI

      10.1016/j.ijhydene.2010.11.076

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exergetic Efficiency Rate of Change and Fuel Cell Degradation2011

    • Author(s)
      Mark Williams, et al
    • Journal Title

      ECS Transactions

      Volume: 30 Issue: 1 Pages: 207-215

    • DOI

      10.1149/1.3562476

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Influence of surface chemistry on the electronic properties of graphene nannflakes2011

    • Author(s)
      Arunabhiram Chutia, et al.
    • Journal Title

      Chemical Physics Letters

      Volume: 503 Pages: 91-96

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A DFT Study of Bond Dissociation Trends of Perfluorosulfonic Acid Membrane2011

    • Author(s)
      Takashi Tokumasu, et al.
    • Journal Title

      Journal of The Electrochemical Society

      Volume: 158

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation2010

    • Author(s)
      Tasuku Onodera, Takanori Kuriaki, Shandan Bai, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
    • Journal Title

      Tribology Online

      Volume: 5 Issue: 3 Pages: 173-180

    • DOI

      10.2474/trol.5.173

    • NAID

      130000340577

    • ISSN
      1881-218X, 1881-2198
    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Computational Chemistry Study on Friction of h-MoS2. Part II. Friction Anisotropy2010

    • Author(s)
      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, and Akira Miyamoto
    • Journal Title

      J. Phys. Chem. B

      Volume: 114 Issue: 48 Pages: 15832-15838

    • DOI

      10.1021/jp1064775

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Development of a Quantum Chemical Molecular Dynamics Tribochemical Simulator and Its Application to Tribochemical Reaction Dynamics of Lubricant Additives2010

    • Author(s)
      Tasuku Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, and Akira Miyamoto
    • Journal Title

      Modelling Simul. Mater. Sci. Eng.

      Volume: 18 Issue: 3 Pages: 34009-34009

    • DOI

      10.1088/0965-0393/18/3/034009

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on the Nascent Iron Surface: A Hybrid Quantum Chemical/Classical Molecular Dynamics Study2010

    • Author(s)
      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, and Akira Miyamoto
    • Journal Title

      J. Nanosci. Nanotechnol.

      Volume: 10 Issue: 4 Pages: 2495-2502

    • DOI

      10.1166/jnn.2010.1399

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A computational chemistry study on friction of h-MoS2.Part II.Friction anisotropy2010

    • Author(s)
      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 Title

      J.Phys.Chem.B 114

      Pages: 15832-15838

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives2010

    • Author(s)
      Tasuku Onodera, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto
    • Journal Title

      Modelling and Simulation in Materials Science and Engineering 18

      Pages: 34009-34009

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on the Nascent Iron Surface : A Hybrid Quantum Chemical/Classical Molecular Dynamics Study2010

    • Author(s)
      Onodera T, Morita Y, Suzuki A, Sahnoun R, Koyama M, Tsuboi H, Hatakeyama N, Endou A, Takaba H, Del Carpio CA, Deka RC, Kubo M, Miyamoto A
    • Journal Title

      J Nanosci Nanotechnol 10

      Pages: 2495-502

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on the Nascent Iron Surface : A Hybrid Quantum Chemical/Classical Molecular Dynamics Study2010

    • Author(s)
      Tasuku Onodera, et al.
    • Journal Title

      Journal of Nanoscience and Nanotechnology

      Volume: 10 Pages: 2495-2502

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives2010

    • Author(s)
      Tasuku Onodera, et al.
    • Journal Title

      Modeling and Simulation in Materials Science and Engineering

      Volume: 18 Pages: 34009-34009

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A computational chemistry study on friction of h-MoS2. Part II. Friction anisotropy2010

    • Author(s)
      Tasuku Onodera, et al.
    • Journal Title

      Journal of Physical Chemistry B

      Volume: 114 Pages: 15832-15838

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film : A Theoretical Investigation2010

    • Author(s)
      Tasuku Onodera, et al.
    • Journal Title

      Tribology Online

      Volume: 5 Pages: 173-180

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Study of Reduction Processes over Cerium Oxide Surfaces with Atomic Hydrogen using Ultra Accelerated Quantum Chemical Molecular Dynamics2010

    • Author(s)
      Md.Khorshed Alam, et al.
    • Journal Title

      Applied Surface Science

      Volume: 257 Pages: 1383-1389

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Applying Ultra Accelerated Quantum Chemical Molecular Dynamics techniques for the evaluation of ligand protein interactions2010

    • Author(s)
      Kamlesh Kumar Sahu, et al.
    • Journal Title

      Medicinal Chemistry Research

      Volume: 19 Pages: 1-10

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemistry Study on Absorption Spectra, Electronic and Electrical Properties of Organic Dye on Anatase(001)2010

    • Author(s)
      Chen Lv, et al.
    • Journal Title

      Journal of Nanoscience and Nanotechnology

      Volume: 10 Pages: 2434-2443

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemistry Study of Surface Structure Effects on Secondary Electron Emission in MgO Protecting Layers for Plasma Displays2010

    • Author(s)
      Kazumi Serizawa, et al.
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Modeling of Dye-Sensitized Solar Cells Based on TiO2 Porous Electrode Structure Model2010

    • Author(s)
      Mari Onodera, et al.
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of Computational Method for Analysis of Carrier Transfer in Light Emitting Polymers2010

    • Author(s)
      Itaru Yamashita, et al.
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/cathode Interface : A Quantum Chemical Molecular Dynamics Approach2010

    • Author(s)
      Tomaru Ogawa, et al.
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] An Elucidation of the Interaction Between Pt Particles and Ce02 Surfaces Using Tight-binding Quantum Chemistry Method2010

    • Author(s)
      Sunho Jung, et al.
    • Journal Title

      Topics in Catalysis

      Volume: 53 Pages: 700-709

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] large-scale Quantum Chemical Molecular Dynamics Study on CO Oxidation Reaction on Precious Metal Surface2010

    • Author(s)
      Sunho Jung, et al.
    • Journal Title

      e-journal of Surface Science and Nanotechnology

      Volume: 8 Pages: 272-274

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Adsorption and Dissociation of Molecular Hydrogen on Pt/CeO2 Catalyst in the Hydrogen Spillover Process : A Quantum Chemical Molecular Dynamics Study2010

    • Author(s)
      Farouq Ahmed, et al.
    • Journal Title

      Applied Surface Science

      Volume: 256 Pages: 7643-7652

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Porosity and Pt content in the catalyst layer of PEMFC : effects on diffusion and polarization characteristics2010

    • Author(s)
      Ai Suzuki, et al.
    • Journal Title

      International Journal of Electrochemical Science

      Volume: 5 Pages: 1948-1961

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Computational Chemistry Study on Friction of h-MoS2 Part I: Mechanism of Single Sheet Lubrication2009

    • Author(s)
      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, and Akira Miyamoto
    • Journal Title

      J. Phys. Chem. B

      Volume: 113 Issue: 52 Pages: 16526-16536

    • DOI

      10.1021/jp9069866

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Influence of Nanometer Scale Film Structure of ZDDP Tribofilm on Its Mechanical Properties: A Computational Chemistry Study2009

    • Author(s)
      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, and Akira Miyamoto
    • Journal Title

      Appl. Surf. Sci.

      Volume: 256 Issue: 4 Pages: 976-979

    • DOI

      10.1016/j.apsusc.2009.04.205

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Computational Chemistry Study on Friction of h-MoS2 Part I : Mechanism of Single Sheet Lubrication2009

    • Author(s)
      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 Title

      The Journal of Physical Chemistry B 113

      Pages: 16526-16536

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Influence of Nanometer Scale Film Structure of ZDDP Tribofilm on Its Mechanical Properties : A Computational Chemistry Study2009

    • Author(s)
      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 Title

      Applied Surface Science 256

      Pages: 976-979

    • Related Report
      2010 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Study of Carbon Monoxide Oxidation on CeO_2(111)Using Ultra Accelerated Quantum Chemical Molecular Dynamics2009

    • Author(s)
      Md. Khorshed Alam, et al.
    • Journal Title

      Journal of Physical Chemistry C 113

      Pages: 7723-7727

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach2008

    • Author(s)
      Akira Endou, Tasuku Onodera, Sayaka Nara, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Ramesh C. Deka, Momoji Kubo, and Akira Miyamoto
    • Journal Title

      Tribology Online

      Volume: 3 Issue: 5 Pages: 280-284

    • DOI

      10.2474/trol.3.280

    • NAID

      130000067624

    • ISSN
      1881-218X, 1881-2198
    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate-Iron Oxide Reaction2008

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

      Tribol. Trans.

      Volume: 51 Issue: 5 Pages: 589-601

    • DOI

      10.1080/10402000802011737

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Investigation on the Abrasive Wear Prevention Mechanism of ZDDP and ZP Tribofilms2008

    • Author(s)
      Tasuku Onodera, Yusuke Morita, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Ramesh C. Deka, Clotilde Minfray, Jean-Michel Martin, and Akira Miyamoto
    • Journal Title

      Appl. Surf. Sci.

      Volume: 254 Issue: 23 Pages: 7976-7979

    • DOI

      10.1016/j.apsusc.2008.04.057

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Development of a New Molecular Dynamics Method for Tribochemical Reaction and Its Application to Formation Dynamics of MoS2 Tribofilm2008

    • Author(s)
      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, and Akira Miyamoto
    • Journal Title

      Appl. Surf. Sci.

      Volume: 254 Issue: 23 Pages: 7618-7621

    • DOI

      10.1016/j.apsusc.2008.01.123

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Surface Termination on Super-Low Friction of Diamond Film: A Theoretical Study2008

    • Author(s)
      Yusuke Morita, Toshiaki Shibata, Tasuku Onodera, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, and Akira Miyamoto
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 47 Issue: 4S Pages: 3032-3035

    • DOI

      10.1143/jjap.47.3032

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase2008

    • Author(s)
      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, and Akira Miyamoto
    • Journal Title

      Tribology Online

      Volume: 3 Issue: 2 Pages: 80-85

    • DOI

      10.2474/trol.3.80

    • NAID

      130000067118

    • ISSN
      1881-218X, 1881-2198
    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Development of the Reaction Time Accelerating Molecular Dynamics Method for Simulation of Chemical Reaction2008

    • Author(s)
      H. Takaba, et.al.
    • Journal Title

      Applied Surface Science 254

      Pages: 7955-7958

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface : Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach2008

    • Author(s)
      A. Endou, et.al.
    • Journal Title

      Tribology Online 3

      Pages: 280-284

    • NAID

      130000067624

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Theoretical Investigation on the Abrasive Wear Prevention Mechanism of ZDDP and ZP Tribofilms2008

    • Author(s)
      T. Onodera, et.al.
    • Journal Title

      Applied Surface Science 254

      Pages: 7976-7979

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Presentation] Next Generation Automotives: Goal of the National Project in Japan2013

    • Author(s)
      Akira Miyamoto
    • Organizer
      5th ELyT Lab Workshop
    • Place of Presentation
      Zao, To-o-gatta
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 物性推算のなかの分子シミュレーション2012

    • Author(s)
      宮本 明
    • Organizer
      化学工学会
    • Place of Presentation
      東北大学(招待講演)
    • Year and Date
      2012-09-20
    • Related Report
      2012 Final Research Report
  • [Presentation] リチウム-空気電池のカソード電極構造と放電特性の相関性に関するマクロシミュレーション2012

    • Author(s)
      松川嘉也
    • Organizer
      第79回電気化学会
    • Place of Presentation
      アクトシティ浜松(浜松)
    • Year and Date
      2012-03-30
    • Related Report
      2011 Annual Research Report
  • [Presentation] マルチスケールシミュレーションによる生物燃料電池アノードの最適化2012

    • Author(s)
      小林大
    • Organizer
      第79回電気化学会
    • Place of Presentation
      アクトシティ浜松(浜松)
    • Year and Date
      2012-03-30
    • Related Report
      2011 Annual Research Report
  • [Presentation] 計算化学によるP3HT/PCBM系有機薄膜太陽電池の最適な界面構造の探索2012

    • Author(s)
      齋藤俊也
    • Organizer
      第79回電気化学会
    • Place of Presentation
      アクトシティ浜松(浜松)
    • Year and Date
      2012-03-29
    • Related Report
      2011 Annual Research Report
  • [Presentation] 希土類酸化物粒子における内部・外部拡散を考慮したメソスケールモデリング2012

    • Author(s)
      Jung Sunho
    • Organizer
      第109回触媒討論会
    • Place of Presentation
      東京工業大学(東京)
    • Year and Date
      2012-03-28
    • Related Report
      2011 Annual Research Report
  • [Presentation] Si量子ドットの表面結合およびサイズがキャリア増倍効果に与える影響の計算化学的評価2012

    • Author(s)
      廣瀬祥
    • Organizer
      第59回応用物理学関係連合講演会
    • Place of Presentation
      早稲田大学(東京)
    • Year and Date
      2012-03-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] Electronic and Atomistic Roles of Cordierite Substrate in Sintering of Washcoated Catalysts for Automotive Exhaust Gas Emissions Control: Multi-scale Computational Chemistry Approach based on Ultra-Accelerated Quantum Chemical Molecular Dynamics Method2012

    • Author(s)
      Akira Miyamoto et al.
    • Organizer
      SAE 2012 World Congress & Exhibition
    • Place of Presentation
      Cobo Center, Detroit, USA
    • Related Report
      2012 Annual Research Report
  • [Presentation] Theoretical Prediction of Thermal Sintering and Grain Growth of Noble Metal Catalysts (Ru, Pt, Pd and Rh) Supported on CeO22012

    • Author(s)
      Ai Suzuki et al.
    • Organizer
      IACIS 2012
    • Place of Presentation
      Sendai International Center, Sendai
    • Related Report
      2012 Annual Research Report
  • [Presentation] Method, Accuracy and Performance of Ultra-Accelerated Quantum Chemical Molecular Dynamics for Heterogeneous Catalysts2012

    • Author(s)
      Akira Miyamoto et al.
    • Organizer
      ICTAC-14
    • Place of Presentation
      Golden Tulip Standhotel, Vlissingen, The Netherlands
    • Related Report
      2012 Annual Research Report
  • [Presentation] Development and Application of Micro-Meso-Macro Multi-scale Simulator Based on Quantum Molecular Dynamics for Automotive Catalysts2012

    • Author(s)
      Akira Miyamoto et al.
    • Organizer
      15th International Congress on Catalysis
    • Place of Presentation
      International Congress Centre, Munich, Germany
    • Related Report
      2012 Annual Research Report
  • [Presentation] カーボン担持コアシェル触媒の超高速化量子分子動力学シミュレーション2012

    • Author(s)
      畠山 望
    • Organizer
      第19回燃料電池シンポジウム
    • Place of Presentation
      タワーホール船堀、東京
    • Related Report
      2012 Annual Research Report
  • [Presentation] Development of Experiments Integrated Multi-Scale, Multi-Physics Computational Methods Based on Ultra-Accelerated Quantum Chemical Molecular Dynamics for Nanoskeleton TiO2 Synthesis for Microgravity Experiments2012

    • Author(s)
      Akira Miyamoto et al.
    • Organizer
      ZMPC 2012
    • Place of Presentation
      Aster Plaza, Hiroshima
    • Related Report
      2012 Annual Research Report
  • [Presentation] Experiments Integrated Modeling of TiO2 Nanoskeleteon and Its Application by Computational Chemistry2012

    • Author(s)
      Nozomu Hatakeyama et al.
    • Organizer
      ZMPC 2012
    • Place of Presentation
      Aster Plaza, Hiroshima
    • Related Report
      2012 Annual Research Report
  • [Presentation] 物性推算のなかの分子シミュレーション-東北大学での研究を振り返って-2012

    • Author(s)
      宮本 明
    • Organizer
      化学工学会第44回秋季大会
    • Place of Presentation
      東北大学、仙台
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Multi‐Scale, Multi‐Physics Computational Methods based on Ultra‐Accelerated Quantum Chemical Molecular Dynamics for the Design of Industrial Nanomaterials2012

    • Author(s)
      Akira Miyamoto et al.
    • Organizer
      ICEAN 2012
    • Place of Presentation
      Mercure Hotel, Brisbane, Australia
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Hydrogen Dissociative Adsorption on Pd (111), Pd (100) and Stepped Pd (332) Surfaces : A Comparative Study of Electronic Structures at Different Coverage2011

    • Author(s)
      Ahmed Farouq
    • Organizer
      Eighth International Conference on Flow Dynamics
    • Place of Presentation
      東北大学(仙台)
    • Year and Date
      2011-11-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] A Multi Scale Simulation on the Diffusion and Chemical Reaction of Automotive Exhaust Gas on Metal/Oxide Particles2011

    • Author(s)
      Jung Sunho
    • Organizer
      Eighth International Conference on Flow Dynamics
    • Place of Presentation
      東北大学(仙台)
    • Year and Date
      2011-11-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] Multi Scale Simulation on Carrier Multiplication Effect of Si Quantum Dot2011

    • Author(s)
      廣瀬祥
    • Organizer
      Eighth International Conference on Flow Dynamics
    • Place of Presentation
      東北大学(仙台)
    • Year and Date
      2011-11-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] A Multi Scale Modeling of Anode Reaction in Biofuel Cell2011

    • Author(s)
      小林大
    • Organizer
      Eighth International Conference on Flow Dynamics
    • Place of Presentation
      東北大学(仙台)
    • Year and Date
      2011-11-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] Multi-Level Simulator for Tibochemistry and its Applications to Diamond-like Carbon2011

    • Author(s)
      高羽洋充
    • Organizer
      International Tribology Conference Hiroshima 2011
    • Place of Presentation
      広島国際会議場(広島)
    • Year and Date
      2011-11-03
    • Related Report
      2011 Annual Research Report
  • [Presentation] Computational Chemistry Study on Tribochemical Reaction Dynamics of Organic Friction Modifiers2011

    • Author(s)
      Sophie Loehle
    • Organizer
      International Tribology Conference Hiroshima 2011
    • Place of Presentation
      広島国際会議場(広島)
    • Year and Date
      2011-11-03
    • Related Report
      2011 Annual Research Report
  • [Presentation] Quantum Chemical Molecular Dynamics Approach for Tribochemistry2011

    • Author(s)
      宮本 明
    • Organizer
      Tribochemistry Hagi
    • Place of Presentation
      山口(招待講演)
    • Year and Date
      2011-10-27
    • Related Report
      2012 Final Research Report
  • [Presentation] Quantum Chemical Molecular Dynamics Approach for Tribochemistry2011

    • Author(s)
      宮本明
    • Organizer
      Tribochemistry Hagi 2011
    • Place of Presentation
      萩小町(山口)(招待講演)
    • Year and Date
      2011-10-27
    • Related Report
      2011 Annual Research Report
  • [Presentation] Tribochemistry of C18 Fatty Acids on Fe-based surfaces. Coupling Experimental work and Computational Chemistry2011

    • Author(s)
      Sophie Loehle
    • Organizer
      Tribochemistry Hagi 2011
    • Place of Presentation
      萩小町(山口)
    • Year and Date
      2011-10-27
    • Related Report
      2011 Annual Research Report
  • [Presentation] Mechanical Properties of Fluorinated Diamond-Like Carbon Investigated by Computational Chemistry Method2011

    • Author(s)
      Shandan Bai
    • Organizer
      第108回触媒討論会
    • Place of Presentation
      北見工業大学(北見市)
    • Year and Date
      2011-09-22
    • Related Report
      2011 Annual Research Report
  • [Presentation] Djmamical characteristics of Ti doped ceria surface and its catalytic activity2011

    • Author(s)
      Alam Md.Khorshed
    • Organizer
      第108回触媒討論会
    • Place of Presentation
      北見工業大学(北見市)
    • Year and Date
      2011-09-22
    • Related Report
      2011 Annual Research Report
  • [Presentation] Si量子ドットサイズを考慮したキャリア増倍効果のマルチスケールシミュレーション2011

    • Author(s)
      広瀬祥
    • Organizer
      第108回触媒討論会
    • Place of Presentation
      北見工業大学(北見市)
    • Year and Date
      2011-09-21
    • Related Report
      2011 Annual Research Report
  • [Presentation] 生物燃料電池のメディエータと電極構造の最適化シミュレーション2011

    • Author(s)
      小林大
    • Organizer
      第108回触媒討論会
    • Place of Presentation
      北見工業大学(北見市)
    • Year and Date
      2011-09-21
    • Related Report
      2011 Annual Research Report
  • [Presentation] Reactivity on Steps and Terrace Sites of Pd (332) surface for the Dissociative Adsorption of Hydrogen : A Quantum Chemical Study2011

    • Author(s)
      Farouq Ahmed
    • Organizer
      第108回触媒討論会
    • Place of Presentation
      北見工業大学(北見市)
    • Year and Date
      2011-09-20
    • Related Report
      2011 Annual Research Report
  • [Presentation] 担持貴金属触媒における拡散・反応を考慮したメソスケールシミュレーション2011

    • Author(s)
      Jung Sunho
    • Organizer
      第108回触媒討論会
    • Place of Presentation
      北見工業大学(北見市)
    • Year and Date
      2011-09-20
    • Related Report
      2011 Annual Research Report
  • [Presentation] A Computational Chemistry Study on the Performance of Mediator for Biofuel Cell2011

    • Author(s)
      小林大
    • Organizer
      62nd Annual Meeting of the International Society of Electrochemistry
    • Place of Presentation
      朱鷺メッセ(新潟市)
    • Year and Date
      2011-09-12
    • Related Report
      2011 Annual Research Report
  • [Presentation] マルチスケールシミュレーションによる生物燃料電池アノード電極の最適化2011

    • Author(s)
      小林大
    • Organizer
      電気化学秋季大会
    • Place of Presentation
      朱鷺メッセ(新潟市)
    • Year and Date
      2011-09-10
    • Related Report
      2011 Annual Research Report
  • [Presentation] 超高速化量子分子動力学法を用いたドーピングLiFePO4の構造変化と電子状態の解析2011

    • Author(s)
      劉陽
    • Organizer
      電気化学秋季大会
    • Place of Presentation
      朱鷺メッセ(新潟市)
    • Year and Date
      2011-09-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] 表面結合とサイズ効果を考慮したSi量子ドットキャリア増倍効果の計算化学的評価2011

    • Author(s)
      廣瀬祥
    • Organizer
      第72回応用物理学会学術講演会
    • Place of Presentation
      山形大学(山形)
    • Year and Date
      2011-09-01
    • Related Report
      2011 Annual Research Report
  • [Presentation] 生物燃料電池メディエータの性能評価に向けたマルチスケールシミュレーション2011

    • Author(s)
      小林大
    • Organizer
      日本コンピュータ化学会2011年春季年会
    • Place of Presentation
      東京工業大学(東京)
    • Year and Date
      2011-06-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] Si量子ドットの表面構造を考慮したキャリア増倍効果の計算化学的評価2011

    • Author(s)
      広瀬祥
    • Organizer
      日本コンピュータ化学会2011年春季年会
    • Place of Presentation
      東京工業大学(東京)
    • Year and Date
      2011-06-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] Doping of ceria surface with Ti and its catalytic activity : a Quantum Chemical Molecular Dynamics Study2011

    • Author(s)
      Md.Kaorshed Alam
    • Organizer
      日本コンピュータ化学会2011年春季年会
    • Place of Presentation
      東京工業大学(東京)
    • Year and Date
      2011-06-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] 大規模量子化学計算手法による貴金属/CeO2ベース酸化物間の相互作用評価2011

    • Author(s)
      Jung Sunho
    • Organizer
      日本コンピュータ化学会2011年春季年会
    • Place of Presentation
      東京工業大学(東京)
    • Year and Date
      2011-06-17
    • Related Report
      2011 Annual Research Report
  • [Presentation] Multi-scale Computational Chemistry on Mechanical Properties of Diamond-Like Carbon Film2011

    • Author(s)
      白珊丹
    • Organizer
      トライボロジー会議2011春
    • Place of Presentation
      国立オリンピック記念青少年総合センター(東京)
    • Year and Date
      2011-05-24
    • Related Report
      2011 Annual Research Report
  • [Presentation] 環境配慮型潤滑剤としての応用を目的とした水酸化フラーレンの境界摩擦メカニズムの計算化学および実験的解析2011

    • Author(s)
      小野寺拓
    • Organizer
      第58回応用物理学関係連合講演会
    • Place of Presentation
      神奈川県厚木市神奈川工科大学
    • Year and Date
      2011-03-26
    • Related Report
      2010 Annual Research Report
  • [Presentation] 計算化学手法によるアルコール潤滑下ダイヤモンドライクカーボン膜のトライボロジー特性の解析2011

    • Author(s)
      景澤浩俊
    • Organizer
      第58回応用物理学関係連合講演会
    • Place of Presentation
      神奈川県厚木市神奈川工科大学
    • Year and Date
      2011-03-26
    • Related Report
      2010 Annual Research Report
  • [Presentation] Computational Chemistry Study on Mechanical Properties of Diamond-Like Carbon Films2011

    • Author(s)
      白珊丹
    • Organizer
      第58回応用物理学関係連合講演会
    • Place of Presentation
      神奈川県厚木市神奈川工科大学
    • Year and Date
      2011-03-26
    • Related Report
      2010 Annual Research Report
  • [Presentation] 理論的計算化学から視た電池の可能性2011

    • Author(s)
      宮本明
    • Organizer
      科学技術未来戦略ワークショップ「次々世代二次電池・蓄電デバイス技術」
    • Place of Presentation
      東京都千代田区JST研究開発戦略センター
    • Year and Date
      2011-01-27
    • Related Report
      2010 Annual Research Report
  • [Presentation] Experimental and Molecular Simulation Approaches on Boundary Friction of Nano-Carbon Materials as EP Additive2010

    • Author(s)
      Tasuku Onodera
    • Organizer
      International Tribology Congress in Australia 2010
    • Place of Presentation
      Perth, Western Australia, Australia
    • Year and Date
      2010-12-07
    • Related Report
      2010 Annual Research Report
  • [Presentation] Multi-level Computational Chemistry Methods for Green and Sustainable Chemistry2010

    • Author(s)
      宮本明
    • Organizer
      鳥取大学講演会
    • Place of Presentation
      鳥取県鳥取市鳥取大学
    • Year and Date
      2010-11-13
    • Related Report
      2010 Annual Research Report 2010 Self-evaluation Report
  • [Presentation] 固体内励起エネルギー移動に関する電子状態計算2010

    • Author(s)
      宮本明
    • Organizer
      応用物理学会励起ナノプロセス研究会
    • Place of Presentation
      大阪府堺市ビッグ・アイ国際障害者交流センター
    • Year and Date
      2010-11-02
    • Related Report
      2010 Annual Research Report
  • [Presentation] Quantum Chemical Molecular Dynamics Simulation on Fluorine-Terminated Diamond-Like Carbon Analyzing Low Friction Mechanism2010

    • Author(s)
      Shandan Bai
    • Organizer
      The Seventh International Conference on Flow Dynamics
    • Place of Presentation
      宮城県仙台市仙台国際センター
    • Year and Date
      2010-11-01
    • Related Report
      2010 Annual Research Report
  • [Presentation] Computational Chemistry and Experimental Approaches on Boundary Friction Mechanism of Nano-carbon Materials and Their Derivatives2010

    • Author(s)
      Tasuku Onodera
    • Organizer
      The Seventh International Conference on Flow Dynamics
    • Place of Presentation
      宮城県仙台市仙台国際センター
    • Year and Date
      2010-11-01
    • Related Report
      2010 Annual Research Report
  • [Presentation] 活性点の解析に役立つキャラクタリゼーション2010

    • Author(s)
      宮本明
    • Organizer
      触媒学会セミナー
    • Place of Presentation
      大分県大分市大分大学
    • Year and Date
      2010-10-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] Friction of C60 and C60(OH)x : Experimental and Molecular Dynamics Investigations2010

    • Author(s)
      Tasuku Onodera
    • Organizer
      The International Conference on Science of Friction 2010
    • Place of Presentation
      三重県志摩市合歓の郷
    • Year and Date
      2010-09-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] 環境負荷低減のためのエンジンオイル添加剤の設計に向けた計算化学的アプローチ2010

    • Author(s)
      小野寺拓
    • Organizer
      第71回応用物理学会学術講演会
    • Place of Presentation
      長崎県長崎市長崎大学
    • Year and Date
      2010-09-14
    • Related Report
      2010 Annual Research Report
  • [Presentation] Development of The Ultra Accelerated Quantum Chemical Molecular Dynamics Simulator and Its Application to Next Generation CMOS Technologies.2010

    • Author(s)
      Hideyuki Tsuboi
    • Organizer
      TTJMRS-ICEM 2010
    • Place of Presentation
      韓国ソウルKINTEX
    • Year and Date
      2010-08-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] Enabling and investigative tools : theory, modeling, and simulation Moderators2010

    • Author(s)
      Akira Miyamoto
    • Organizer
      Long-term Impacts and Future Opportunities for Nanotechnology US-Japan-Korea-Taiwan Workshop
    • Place of Presentation
      茨木県つくば市つくば国際会議場
    • Year and Date
      2010-07-26
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] Enabling and investigative tools : theory, modeling, and simulation Moderators2010

    • Author(s)
      Akira Miyamoto
    • Organizer
      Long-term Impacts and Future Opportunities for Nanotechnology" US-Japan-Korea-Taiwan Workshop
    • Place of Presentation
      茨木県つくば市つくば国際会議場
    • Year and Date
      2010-07-26
    • Related Report
      2010 Annual Research Report
  • [Presentation] Development of Novel Analysis Tools for Quantum Chemical Molecular Dynamics Code2010

    • Author(s)
      遠藤明
    • Organizer
      The 13^<th> International Conference on Theoretical Aspects of Catalysis
    • Place of Presentation
      宮城県宮城郡松島町松島一の坊
    • Year and Date
      2010-06-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] Development of the Molecular Dynamics Program with Automatic Potential Modification Method to fit for Quantum Chemical Calculation2010

    • Author(s)
      三浦隆治
    • Organizer
      The 13^<th> International Conference on Theoretical Aspects of Catalysis
    • Place of Presentation
      宮城県宮城郡松島町松島一の坊
    • Year and Date
      2010-06-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] Experimental and Computational Chemistry Investigations on Boundary Friction of C60 Deposited Film2010

    • Author(s)
      Tasuku Onodera
    • Organizer
      The 13^<th> International Conference on Theoretical Aspects of Catalysis
    • Place of Presentation
      宮城県宮城郡松島町松島一の坊
    • Year and Date
      2010-06-22
    • Related Report
      2010 Annual Research Report
  • [Presentation] Theoretical Study of Superlow Friction Mechanism on Diamond like Carbon Film2010

    • Author(s)
      Shandan Bai
    • Organizer
      The 13^<th> International Conference on Theoretical Aspects of Catalysis
    • Place of Presentation
      宮城県宮城郡松島町松島一の坊
    • Year and Date
      2010-06-22
    • Related Report
      2010 Annual Research Report
  • [Presentation] Computational Chemistry as Practical Solution to Industrial Problems : Present States and Future Prospects2010

    • Author(s)
      宮本明
    • Organizer
      The 13th International Conference on Theoretical Aspects of Catalysis
    • Place of Presentation
      宮城県宮城郡松島町松島一の坊
    • Year and Date
      2010-06-21
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] Computational Chemistry as Practical Solution to Industrial Problems : Present States and Future Prospects2010

    • Author(s)
      宮本明
    • Organizer
      The 13^<th> International Conference on Theoretical Aspects of Catalysis
    • Place of Presentation
      宮城県宮城郡松島町松島一の坊
    • Year and Date
      2010-06-21
    • Related Report
      2010 Annual Research Report
  • [Presentation] 実験および計算化学手法を用いたナノカーボン材料の潤滑メカニズムの解析2010

    • Author(s)
      小野寺拓
    • Organizer
      自動車技術会2010年春季大会
    • Place of Presentation
      神奈川県横浜市パシフィコ横浜
    • Year and Date
      2010-05-21
    • Related Report
      2010 Annual Research Report
  • [Presentation] Study on Superlow Friction Mechanism of Diamond-like Carbon Film using Non equilibrium Molecular Dynamics Simulation2010

    • Author(s)
      白珊丹
    • Organizer
      日本コンピュータ化学会2010年春季年会
    • Place of Presentation
      東京都東京工業大学
    • Year and Date
      2010-05-20
    • Related Report
      2010 Annual Research Report
  • [Presentation] 原子間相互作用の自動最適化機能を実装した分子動力学計算プログラムの開発と応用2010

    • Author(s)
      三浦隆治
    • Organizer
      日本コンビュータ化学会2010年春季年会
    • Place of Presentation
      東京都東京工業大学
    • Year and Date
      2010-05-20
    • Related Report
      2010 Annual Research Report
  • [Presentation] 計算化学による和周波発生振動スペクトルの予測手法の開発と添加剤分子の吸着構造解析への応用2010

    • Author(s)
      小野寺拓
    • Organizer
      トライボロジー会議2010年春
    • Place of Presentation
      東京・国立オリンピック記念青少年総合センター
    • Year and Date
      2010-05-19
    • Related Report
      2010 Annual Research Report
  • [Presentation] 実践的コンピュータ化学から見た表面科学の魅力2010

    • Author(s)
      宮本 明
    • Organizer
      日本表面科学会
    • Place of Presentation
      東北大学(招待講演)
    • Year and Date
      2010-03-10
    • Related Report
      2012 Final Research Report
  • [Presentation] 賢材料と計算化学2010

    • Author(s)
      宮本明
    • Organizer
      新素材技術部会講演会
    • Place of Presentation
      東京
    • Year and Date
      2010-02-10
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] Development of Novel Quantum Chemical Molecular Dynamics Simulator and Its Application to Tribochemistry2009

    • Author(s)
      Akira Endou
    • Organizer
      World Tribology Congress 2009
    • Place of Presentation
      京都
    • Year and Date
      2009-09-10
    • Related Report
      2009 Annual Research Report
  • [Presentation] New Horizons in Tribology: The Computational Chemistry Paradigm2009

    • Author(s)
      宮本 明
    • Organizer
      World Tribology Congress
    • Place of Presentation
      京都(招待講演)
    • Year and Date
      2009-09-09
    • Related Report
      2012 Final Research Report
  • [Presentation] New Horizons in Tribology : The Computational Chemistry Paradigm2009

    • Author(s)
      Akira Miyamoto, Takanori Kuriaki, Yusuke Morita, Tasuku Onodera, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A.Del Carpio, Momoji Kubo
    • Organizer
      World Tribology Congress 2009
    • Place of Presentation
      京都市 国立京都国際会館
    • Year and Date
      2009-09-09
    • Related Report
      2010 Self-evaluation Report
  • [Presentation] New Horizons in Tribology : The Computational Chemistry Paradigm2009

    • Author(s)
      Akira Miyamoto
    • Organizer
      World Tribology Congress 2009
    • Place of Presentation
      京都
    • Year and Date
      2009-09-09
    • Related Report
      2009 Annual Research Report
  • [Presentation] Experiment Integrated Multi-Level Computational Chemistry for Tribology2009

    • Author(s)
      Akira Miyamoto
    • Organizer
      Tribochemistry Kyoto 2009
    • Place of Presentation
      京都
    • Year and Date
      2009-09-04
    • Related Report
      2009 Annual Research Report
  • [Presentation] 産業革新のための実践的コンピュータ化学:現状と展望2008

    • Author(s)
      宮本 明
    • Organizer
      化学工学会
    • Place of Presentation
      東北大学(招待講演)
    • Year and Date
      2008-09-24
    • Related Report
      2012 Final Research Report
  • [Presentation] 電池をささえるコンピュータ・シミュレーション技術

    • Author(s)
      宮本 明
    • Organizer
      日本セラミックス協会資源・環境関連材料部会講演会
    • Place of Presentation
      &#65279;東京都立産業技術研究センター
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 産業革新のための実践的コンピュータ化学~低炭素技術への応用

    • Author(s)
      宮本 明
    • Organizer
      低炭素社会基盤材料融合研究センター第3回ワークショップ
    • Place of Presentation
      東北大学金属材料研究所、仙台
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Book] 革新的な多孔質材料2010

    • Author(s)
      高羽洋充、宮本明
    • Publisher
      化学同人
    • Related Report
      2010 Self-evaluation Report
  • [Remarks] マスメディアによる情報発信 2011年11月30日、放送大学科目「物質・材料工学と社会」の第14回、「材料評価とコンピュータ設計」に研究代表者がゲスト解説者として出演、収録された。2011年度に開設されて以降、毎年度放送されている。

    • Related Report
      2012 Final Research Report
  • [Remarks] アウトリーチ活動 高校生を対象とした大規模な講義ライブ「夢ナビライブ」に参加した。2011年7月12日に大阪会場、2011年7月16日と2012年7月14日には東京ビッグサイトにて、研究代表者が本研究に関する成果を含む講義を行った。

    • Related Report
      2012 Final Research Report
  • [Remarks] その他の行事 2008年8月29日、研究代表者の研究室が主催するコンビナトリアル計算化学講習会「量子分子動力学法の講義-応用範囲と適用限界」において、約30名の受講者に対し、本研究に関連する成果の一部を紹介した。本講習会は、方法論や応用例の紹介のみならず、実際にコンピュータを用いた講習会も兼ねたものとなっており、好評であった。

    • Related Report
      2012 Final Research Report
  • [Remarks] 研究代表者の研究室ホームページにて学会発表資料・リストを公開中で、一部動画も公開するなど、よりアピールしやすいような工夫もしている。

    • URL

      http://www.aki.che.tohoku.ac.jp/gyouseki_top.htm

    • Related Report
      2012 Final Research Report
  • [Remarks] パンフレットの配布 研究代表者及び分担者によって、数多くの国際シンポジウム、国際展示会、招待講演、他大学での講義にて、日英両言語の研究内容を紹介するパンフレットを配布し(累計頒布部数6000部以上)、研究成果をアピールしているほか、パンフレットは研究室ホームページでも公開している。

    • URL

      http://www.aki.che.tohoku.ac.jp/whatiscomb.html

    • Related Report
      2012 Final Research Report
  • [Remarks] ソフトウェアの市販化 研究代表者の研究室における研究成果の一部は、(株)菱化システムやペガサスソフト(株)などのソフト会社を通じ、市販ソフトウェアとして国内外の大学、企業などに提供されている。

    • Related Report
      2012 Final Research Report
  • [Remarks] 東北大学宮本研究室

    • URL

      http://www.aki.che.tohoku.ac.jp/gyouseki_top.htm

    • Related Report
      2012 Annual Research Report
  • [Remarks]

    • URL

      http://aki.niche.tohoku.ac.jp/gyouseki_top.htm

    • Related Report
      2011 Annual Research Report
  • [Remarks] ホームページ

    • URL

      http://www.aki.che.tohoku.ac.jp/gyouseki_top.htm

    • Related Report
      2010 Self-evaluation Report
  • [Remarks]

    • URL

      http://www.aki.che.tohoku.ac.jp/gyouseki_top.htm

    • Related Report
      2010 Annual Research Report
  • [Remarks]

    • URL

      http://www.aki.che.tohoku.ac.jp/gyouseki_top.htm

    • Related Report
      2009 Annual Research Report

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Published: 2008-04-01   Modified: 2019-07-29  

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