Search Results - "Bai, Shandan"

Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach by Nakata, Hiroya, Bai, Shandan

“…Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF…”
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Diamond-like carbon coating under oleic acid lubrication: Evidence for graphene oxide formation in superlow friction by De Barros Bouchet, Maria Isabel, Martin, Jean Michel, Avila, José, Kano, Makoto, Yoshida, Kentaro, Tsuruda, Takeshi, Bai, Shandan, Higuchi, Yuji, Ozawa, Nobuki, Kubo, Momoji, Asensio, Maria C.

“…The achievement of the superlubricity regime, with a friction coefficient below 0.01, is the Holy Grail of many tribological applications, with the potential…”
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Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress by Wang, Yang, Xu, Jingxiang, Ootani, Yusuke, Bai, Shandan, Higuchi, Yuji, Ozawa, Nobuki, Adachi, Koshi, Martin, Jean Michel, Kubo, Momoji

“…Diamond-like carbon (DLC) coatings have attracted much attention as an excellent solid lubricant due to their low-friction properties. However, wear is still a…”
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Chemical-Reaction-Induced deformation of Body-Centered cubic iron in supercritical water leading to high risk of cleavage Fracture: A reactive Molecular dynamics study by Chen, Qian, Xu, Jingxiang, Su, Yixin, Uehara, Shuichi, Bai, Shandan, Wang, Yang, Ootani, Yusuke, Ozawa, Nobuki, Kubo, Momoji

“…[Display omitted] To improve the reliability of BCC iron-based steels in supercritical water, it is crucial to understand the atomic-scale deterioration…”
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Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation by Bai, Shandan, Onodera, Tasuku, Nagumo, Ryo, Miura, Ryuji, Suzuki, Ai, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Takaba, Hiromitsu, Kubo, Momoji, Miyamoto, Akira

“…The friction reduction mechanisms of diamond-like carbon (DLC) and H- or F-terminated DLC films were investigated using molecular dynamics (MD) and…”
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Accurate meso-scale dynamics by kinetic Monte Carlo simulation via free energy multicanonical sampling: oxygen vacancy diffusion in BaTiO3 by Hiroya Nakata, Masaaki Araidai, Shandan Bai, Hiromichi Hirano, Tomofumi Tada

“…A conceptually accurate method to connect the free energy multicanonical sampling to meso-scale kinetic Monte Carlo (kMC) dynamics is proposed. The required…”
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Thermal expansion mechanism of cordierite with titanium or germanium doping based on ab initio molecular dynamics simulation by Bai, Shandan, Nakata, Hiroya

“…A unique feature of cordierite is the negative thermal expansion of its c‐axis, while the a‐ and b‐axes show positive thermal expansion behavior. The thermal…”
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Environment-dependent tribochemical reaction and wear mechanisms of Diamond-like carbon: A reactive molecular dynamics study by Zhang, Jing, Wang, Yang, Chen, Qian, Su, Yixin, Bai, Shandan, Ootani, Yusuke, Ozawa, Nobuki, Adachi, Koshi, Kubo, Momoji

“…Diamond-like carbon (DLC) is widely utilized in various fields as a promising solid lubricating material. However, the lubricity and wear behaviors of DLC are…”
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A theoretical study on sintering of Ni nanoparticles in the anode of solid oxide fuel cell under water vapor environment by Jingxiang Xu, Shandan Bai, Higuchi, Yuji, Ozawa, Nobuki, Kubo, Momoji

“…Sintering of Ni particles in the Ni-based anode is a major obstacle to the widespread use of solid oxide fuel cell because the sintering induces the…”
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Role of OH Termination in Mitigating Friction of Diamond-like Carbon under High Load: A Joint Simulation and Experimental Study by Wang, Yang, Hayashi, Kentaro, Ootani, Yusuke, Bai, Shandan, Shimazaki, Tomomi, Higuchi, Yuji, Ozawa, Nobuki, Adachi, Koshi, De Barros Bouchet, Maria-Isabel, Martin, Jean Michel, Kubo, Momoji

“…Diamond-like carbon (DLC) has recently attracted much attention as a promising solid-state lubricant because it exhibits low friction, low abrasion, and high…”
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Accurate meso-scale dynamics by kinetic Monte Carlo simulation via free energy multicanonical sampling: oxygen vacancy diffusion in BaTiO 3 by Nakata, Hiroya, Araidai, Masaaki, Bai, Shandan, Hirano, Hiromichi, Tada, Tomofumi

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Generation of “Graphene Arch-Bridge” on a Diamond Surface by Si Doping: A First-Principles Computational Study by Bai, Shandan, Xu, Jingxiang, Wang, Yang, Zhang, Qi, Tsuruda, Takeshi, Higuchi, Yuji, Ozawa, Nobuki, Adachi, Koshi, Martin, Jean Michel, Kubo, Momoji

“…We reveal the generation of the “Graphene Arch-Bridge” on a diamond (111) surface by Si doping via first-principles calculations. The “Graphene Arch-Bridge” is…”
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Computational study on low friction mechanism of diamond-like carbon induced by oxidation reaction by Shandan Bai, Jingxiang Xu, Higuchi, Yuji, Ozawa, Nobuki, Adachi, Koshi, Mori, Shigeyuki, Kurihara, Kazue, Kubo, Momoji

“…Water lubrication has been attracting attention for environment-friendly society due to low CO 2 emission. Furthermore, carbon-based materials such as…”
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Reactive Molecular Dynamics Simulations of Wear and Tribochemical Reactions of Diamond like Carbon Interfaces with Nanoscale Asperities under H 2 Gas: Implications for Solid Lubricant Coatings by Wang, Yang, Su, Yixin, Zhang, Jing, Chen, Qian, Xu, Jingxiang, Bai, Shandan, Ootani, Yusuke, Ozawa, Nobuki, De Barros Bouchet, Maria-Isabel, Martin, Jean Michel, Adachi, Koshi, Kubo, Momoji

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Reactive Molecular Dynamics Simulations of Wear and Tribochemical Reactions of Diamond like Carbon Interfaces with Nanoscale Asperities under H2Gas: Implications for Solid Lubricant Coatings by Y., Wang, Y., Su, J., Zhang, Q., Chen, J., Xu, S., Bai, Y., Ootani, N., Ozawa, De Barros Bouchet, Maria-Isabel, Martin, Jean-Michel, K., Adachi, M., Kubo

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Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation by Tasuku Onodera, Takanori Kuriaki, Shandan Bai, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

“…We theoretically investigated influences of film deposition condition on a friction of diamond-like carbon (DLC) film using our developed molecular dynamics…”
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Development of a New Parameter Optimization Scheme for a Reactive Force Field (ReaxFF) Based on a Machine Learning Approach by Nakata, Hiroya, Bai, Shandan

“…Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF…”
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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 by Wang, Yang, Su, Yixin, Zhang, Jing, Chen, Qian, Xu, Jingxiang, Bai, Shandan, Ootani, Yusuke, Ozawa, Nobuki, De Barros Bouchet, Maria-Isabel, Martin, Jean Michel, Adachi, Koshi, Kubo, Momoji

“…Diamond like carbon (DLC) is an excellent solid lubricant coating used in various nanoscale applications such as nanoelectromechanical systems and atomic force…”
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