Presentation Information

9:30 AM - 9:45 AM JST(12:30 AM - 12:45 AM UTC)

[10a-C213-3]Industry-Academia Project for Deriving Effective DPD Parameters through FMO Calculations on the Fugaku Supercomputer

〇Yuji Mochizuki^1,2, Koji Okuwaki^1,3, Hideo Doi¹, Noriyoshi Arai⁴, Yoshinori Hirano⁴, Eiji Yamamoto⁴, Kenji Yasuoka⁴, Hirokazu Sato⁵, Takeshi Baba⁶, Ryosuke Ishizuka⁷, Kenji Furuichi⁸, Norihiko Hiroi⁸, Haruka Yasuoka⁹, Hiroya Nitta³, Hideyo Yoshida³, Taku Ozawa³ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.JSOL, 4.Keio Univ., 5.Bridgestone, 6.TORAY, 7.Nippon Shokubai, 8.Toyobo, 9.Panasonic Industry)

Keywords:

FMO,DPD,Industry-academia collaboration

From fiscal year 2021, we have been conducting a collaborative industry-academia project in which effective interaction parameters for coarse-grained simulations are non-empirically determined using Fragment Molecular Orbital (FMO) calculations on the supercomputer “Fugaku,” followed by Dissipative Particle Dynamics (DPD) simulations. The scope of this project ranges broadly from fundamental research to applications related to industrial products. In this presentation, we will introduce an overview of the project and its key outcomes.

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