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

Description: 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.
Amount: ¥199,700,000
Funding type: research
Funder scheme: Grant-in-Aid for Scientific Research (S)
Investigator: Akira MIYAMOTO
Institution: Tohoku University
Funded outputs count: 29
Funder award ID: 20226005
OpenAlex ID: G6208043502
Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface
2013 · Farouq Ahmed, Ryuji Miura, et al. · The Journal of Physical Chemistry C · 12
Anti-wear Chemistry of ZDDP and Calcium Borate Nano-additive. Coupling Experiments, Chemical Hardness Predictions, and MD Calculations
2013 · Jean Michel Martin, Tasuku Onodera, et al. · Tribology Letters · 23
Antiwear Chemistry of ZDDP: Coupling Classical MD and Tight-Binding Quantum Chemical MD Methods (TB-QCMD)
2012 · Tasuku Onodera, Jean Michel Martin, et al. · Tribology Letters · 27
Evaluation for sintering of electrocatalysts and its effect on voltage drops in high-temperature proton exchange membrane fuel cells (HT-PEMFC)
2012 · Ai Suzuki, Yuka Oono, et al. · International Journal of Hydrogen Energy · 33
Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation
2012 · Shandan Bai, Tasuku Onodera, et al. · The Journal of Physical Chemistry C · 84
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 Method
2012 · Akira Miyamoto, Ryo Nagumo, et al. · SAE technical papers on CD-ROM/SAE technical paper series · 1
CO Oxidation and NO Reduction on a MgO(100) Supported Pd Cluster: A Quantum Chemical Molecular Dynamics Study
2011 · Farouq Ahmed, Ryo Nagumo, et al. · The Journal of Physical Chemistry C · 19
Comparison of reactivity on step and terrace sites of Pd (332) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study
2011 · Farouq Ahmed, Ryo Nagumo, et al. · Applied Surface Science · 9
Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode
2011 · Mari Onodera, Ryo Nagumo, et al. · Japanese Journal of Applied Physics · 12
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Computational Study on Carrier Injection in Ca/Poly(9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
2011 · Itaru Yamashita, Hiroaki Onuma, et al. · Japanese Journal of Applied Physics
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Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells
2011 · Sho Hirose, Itaru Yamashita, et al. · Japanese Journal of Applied Physics · 3
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Exergetic Efficiency Rate of Change and Fuel Cell Degradation
2011 · Mark Williams, A. Suzuki, et al. · ECS Transactions · 1
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Ionomer content in the catalyst layer of polymer electrolyte membrane fuel cell (PEMFC): Effects on diffusion and performance
2010 · Ai Suzuki, Unal Sen, et al. · International Journal of Hydrogen Energy · 125
Influence of surface chemistry on the electronic properties of graphene nanoflakes
2010 · Arunabhiram Chutia, Fanica Cimpoesu, et al. · Chemical Physics Letters · 29
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Restoration of p53–DNA interaction loss upon R273H mutation by CP-31398: an ultra accelerated quantum chemical molecular dynamics approach
2010 · Shah Md. Abdur Rauf, Kamlesh Kumar Sahu, et al. · Medicinal Chemistry Research · 1
A Computational Chemistry Study on Friction of h-MoS2. Part II. Friction Anisotropy
2010 · Tasuku Onodera, Yusuke Morita, et al. · The Journal of Physical Chemistry B · 137
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Surface reduction processes of cerium oxide surfaces by H2 using ultra accelerated quantum chemical molecular dynamic study
2010 · Md. Korshed Alam, Farouq Ahmed, et al. · Catalysis Today · 10
Modeling of hydrogen vacancy for dissociative adsorption of H2 on Pd (111) surface by a quantum chemical molecular dynamics
2010 · Farouq Ahmed, Md. Khorshed Alam, et al. · Catalysis Today · 13
Tribochemical Reaction Dynamics of Molybdenum Dithiocarbamate on Nascent Iron Surface: A Hybrid Quantum Chemical/Classical Molecular Dynamics Study
2010 · Tasuku Onodera, Yusuke Morita, et al. · Journal of Nanoscience and Nanotechnology · 11
Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives
2010 · T Onodera, R Miura, et al. · Modelling and Simulation in Materials Science and Engineering · 30
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Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation
2010 · Tasuku Onodera, Takanori Kuriaki, et al. · Tribology online · 5
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A Computational Chemistry Study on Friction of h-MoS2. Part I. Mechanism of Single Sheet Lubrication
2009 · Tasuku Onodera, Yusuke Morita, et al. · The Journal of Physical Chemistry B · 184
Influence of nanometer scale film structure of ZDDP tribofilm on Its mechanical properties: A computational chemistry study
2009 · Tasuku Onodera, Takanori Kuriaki, et al. · Applied Surface Science · 20
Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate–Iron Oxide Reaction
2008 · Clotilde Minfray, Thierry Le Mogne, et al. · Tribology Transactions · 59
A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms
2008 · Tasuku Onodera, Yusuke Morita, et al. · Applied Surface Science · 33
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