Tohoku University · Institute for Materials Research

Research keywordsmolecular dynamics・reactive force fields・surface interface chemistry・photoisomerization dynamics・diamond chemical mechanical polishing・electrochemical corrosion・nanocomposites・tunneling splitting

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• 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 simulationYang Wang, Jingxiang Xu, Jing Zhang, Qian Chen, Yusuke Ootani, Yuji Higuchi, Nobuki Ozawa, Jean Michel Martin, Koshi Adachi, Momoji Kubo
• Orientation-Dependent Reinforcing Mechanisms of SiC/Carbon Nanotube Composites: A Reactive Molecular Dynamics Simulation StudyYixin Su, Qian Chen, Shandan Bai, Keiichi Shirasu, Go Yamamoto, Toshiyuki Hashida, Yusuke Ootani, Nobuki Ozawa, Yang Wang, Momoji Kubo
• First-principles study on the cosensitization effects of Ru and squaraine dyes on a TiO2 surfaceYusuke Ootani, Keitaro Sodeyama, Liyuan Han, Yoshitaka Tateyama
• Effect of fluorination on friction forces between concentrated polymer brushes in the dry state: All-atom molecular dynamics simulation studyShuichi Uehara, Zhongmin Liu, Jingxiang Xu, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

• 超低摩擦ポリマーブラシの摩耗現象の階層的理解と制御2021 · 2021年10月 ～ 2026年3月
• 相対論的ab initio分子動力学手法の開発と重原子分子反応への適用大谷 優介
• 摩擦が誘起する化学反応の第一原理シミュレーション解析：低摩擦・低摩耗に向けた設計大谷 優介
• 濃厚ポリマーブラシの内包水異常性の解明と防着雪氷霜機能応用辻井 敬亘

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