理論応用力学講演会 講演論文集
第64回理論応用力学講演会
セッションID: OS2-02-05
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OS2-2 マルチスケール・マルチフィジックス熱流体工学の最前線(2)
Mori–Zwanzig射影演算子法及びiterative Boltzmann inversion法に基づく非Markov粗視化モデルの構築
吉本 勇太Zhen Li杵淵 郁也高木 周George Em Karniadakis
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We have developed a coarse-graining method which allows for the extraction of molecular collective motion by eliminating the irrelevant degrees of freedom from a fine-grained atomistic system. More specifically, we construct non-Markovian coarse-grained models subject to the generalized Langevin equation based on the Mori–Zwanzig formalism from molecular dynamics trajectories of a Lennard–Jones fluid. Moreover, we find that the effective incorporation of multi-body interactions among coarse-grained particles via the iterative Boltzmann inversion ensures the faithful representations of static properties such as pressure and radial distribution function along with the hydrodynamics characterized by velocity autocorrelation function and mean square displacement.

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