Materials Research Meeting 2025 (MRM2025)
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Session Details

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

[B1-O101]Oral 101

Tue. Dec 9, 2025 9:00 AM - 12:00 PM JST
Tue. Dec 9, 2025 12:00 AM - 3:00 AM UTC
Session 3(G312+G313)
Chair:Yuji Sugita(RIKEN), Nobuyuki Matubayasi(The University of Osaka)
9:00 AM - 9:20 AM JST(12:00 AM - 12:20 AM UTC)

Introductory Talk of Symposium

9:20 AM - 9:50 AM JST(12:20 AM - 12:50 AM UTC)

[B1-O101-01]In Silico Investigations of Metal-Organic Frameworks for Atmospheric Water Harvesting: Large-scale Molecular Simulations and Predictive Machine Learning Models

*Li-Chiang Lin1 (1. National Taiwan University (Taiwan))
9:50 AM - 10:10 AM JST(12:50 AM - 1:10 AM UTC)

[B1-O101-02]All-Atom Energetics of Cosolvent Effects on Biomolecular Aggregation

*Nobuyuki Matubayasi1 (1. Osaka University (Japan))
10:10 AM - 10:25 AM JST(1:10 AM - 1:25 AM UTC)

[B1-O101-03]Antifouling Mechanism of Hydrophilic Polymer Brushes

*Takuma Yagasaki1, Nobuyuki Matubayasi1 (1. Osaka Univ. (Japan))
10:25 AM - 10:45 AM JST(1:25 AM - 1:45 AM UTC)

break

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

[B1-O101-04]Development of In-Silico Material Design Tool Based on the Molecular Theory of Solvation

*Norio Yoshida1 (1. Nagoya Univ. (Japan))
11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)

[B1-O101-05]Topological Characterization of Mesostructures in Functional Polymer Membranes: A Case Study with Dissipative Particle Dynamics and Persistent Homology

*Koichiro Kato1, Kohei Yamane1, Yukito Higashi1, Tsuyohiko Fujigaya1 (1. Kyushu Univ. (Japan))
11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)

[B1-O101-06]Simulating Rupture Dynamics in Extended Collagen Fibrils with Crosslink Variants using GENESIS

*Jaewoon Jung Jung1,4, Debora Monego2, Matthias Brosz3, Benedikt Rennekamp3, Yuji Sugita1,4, Frauke Graeter2 (1. RIKEN R-CCS (Japan), 2. MPI Mainz (Germany), 3. HITS (Germany), 4. R-CCS PRI (Japan))
11:30 AM - 11:45 AM JST(2:30 AM - 2:45 AM UTC)

[B1-O101-07]Development of An Exciton Model of Light-Harvesting Antenna LH2 Considering Charge Transfer States and Their Fluctuations

*Shusnuke Yabu1, Hirofumi Sato1,2, Masahiro Higashi3 (1. Graduate School of Engineering, Kyoto Univ. (Japan), 2. Fukui Institute for Fundamental Chemistry, Kyoto Univ. (Japan), 3. Graduate School of Informatics, Nagoya Univ. (Japan))
11:45 AM - 12:00 PM JST(2:45 AM - 3:00 AM UTC)

[B1-O101-08]Reactive molecular dynamics simulation study on degradation of the epoxy resin using peracetic acid

*Yasuaki Niwano1, Momoji Kubo2 (1. Olympus Medical Systems Corp. (Japan), 2. Tohoku Univ. (Japan))
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