Materials Research Meeting 2025 (MRM2025)
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Oral SessionB. Frontiers in Data-Driven Materials Development : [B-1] Impact of Supercomputer "Fugaku" to Computational and Data-Driven Materials Science

[B1-O201]Oral 201

Wed. Dec 10, 2025 9:00 AM - 12:00 PM JST
Wed. Dec 10, 2025 12:00 AM - 3:00 AM UTC
Session 3(G312+G313)
Chair:Tomomi Shimazaki(Yokohama City University), Kazushi Fujimoto(Kansai University)
9:00 AM - 9:30 AM JST(12:00 AM - 12:30 AM UTC)

[B1-O201-01]Vibrational Spectroscopy of Aqueous Systems and Other Materials from Different Approaches of Molecular Dynamics, Quantum Calculations, Ab Initio Molecular Dynamics and Machine Learning Methods

*Amalendu Chandra1,2 (1. Indian Institute of Technology Kanpur (India), 2. Institute of Science Tokyo (Japan))
9:30 AM - 9:45 AM JST(12:30 AM - 12:45 AM UTC)

[B1-O201-02]Molecular dynamics simulation of oxygen behavior in the fuel cells catalyst layer using Fugaku

*Yuuki Okamura1,2, Zhyie Tang3, Tetsuro Nagai4,1, Masayuki Kimura1, Susumu Okazaki5, Kazushi Fujimoto2 (1. Toyota Motor Corpration (Japan), 2. Kansai University (Japan), 3. Institute for Molecular Science (Japan), 4. Fukuoka University (Japan), 5. Yokohama City University (Japan))
9:45 AM - 10:00 AM JST(12:45 AM - 1:00 AM UTC)

[B1-O201-03]Exhaustive Molecular Dynamics Study of Oxygen Diffusion in Water- and Ionomer-filled Carbon Mesopores

*Nobuaki Kikkawa Kikkawa1, Masayuki Kimura2 (1. Toyota Central R&D Labs., Inc. (Japan), 2. Toyota Moter Corporation (Japan))
10:00 AM - 10:15 AM JST(1:00 AM - 1:15 AM UTC)

[B1-O201-04]Machine learning model to enhance dynamic Monte Carlo method for investigating mass transport in heterogeneous systems

*Tetsuro Nagai1, Nobuaki Kikkawa2, Ryosuke Jinnouchi2, Masayuki Kimura3, Susumu Okazaki4 (1. Fukuoka Univ. (Japan), 2. Toyota Central R&D Labs., Inc. (Japan), 3. Toyota Motor Corp. (Japan), 4. Yokohama City Univ. (Japan))
10:15 AM - 10:30 AM JST(1:15 AM - 1:30 AM UTC)

[B1-O201-05]Hierarchical Dynamics of Hydronium Ion in Polymer Electrolyte Membrane Revealed by All-Atom Molecular Dynamics Simulations

*Taketoshi Kitagawa1, Yusuke Yasuda1, Tetsuro Nagai2, Masayuki Kimura3, Kazushi Fujimoto1 (1. Kansai Univ. (Japan), 2. Fukuoka Univ. (Japan), 3. Toyota Motor Corp. (Japan))
10:30 AM - 10:45 AM JST(1:30 AM - 1:45 AM UTC)

break

10:45 AM - 11:00 AM JST(1:45 AM - 2:00 AM UTC)

[B1-O201-06]Highly Active Catalyst Layer Structure in Polymer Electrolyte Fuel Cell Cathode: Large-Scale Reactive Molecular Dynamics Study

*Nobuki Ozawa1, Kaito Mori1, Tetsuya Nakamura1, Momoji Kubo1 (1. Tohoku University (Japan))
11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)

[B1-O201-07]Theoretical study on proton transfer with quantum nuclear effect

*Tomomi Shimazaki1, Makito Takagi1, Kenichiro Saita1, Masayuki Kimura2 (1. Yokohama City Univ. (Japan), 2. Toyota Motor Corp. (Japan))
11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)

[B1-O201-08]Theoretical study of the molecular passivation effect on Sn-based and mixed perovskite surface defects

*Makito Takagi1, Naito Takumi1, Emi Kino1, Masanori Tachikawa1, Koichi Yamashita1, Tomomi Shimazaki1 (1. Yokohama City Univ. (Japan))
11:30 AM - 11:45 AM JST(2:30 AM - 2:45 AM UTC)

[B1-O201-09]Ab Initio Configuration Sampling Toolkit (abICS) for Active Learning of On-Lattice Energy Model in Combination with Extended Ensemble Sampling

*Shusuke Kasamatsu1, Tatsumi Aoyama2, Yuichi Motoyama2, Kazuyoshi Yoshimi2 (1. Yamagata Univ. (Japan), 2. Univ. of Tokyo (Japan))
11:45 AM - 12:00 PM JST(2:45 AM - 3:00 AM UTC)

[B1-O201-10]Large-scale DFT calculation with CONQUEST and its application on nanoscale materials

*Shengzhou Li1, Tsuyoshi Miyazaki1, Ayako Nakata1 (1. National Institute for Materials Science (Japan))
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