J053016 散逸粒子動力学法の新たな定式化 : 非マルコフモデルの検証(〔J053-01〕マイクロ・ナノスケールの熱流体現象(1))

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  • J053016 New formulation of dissipative particle dynamics : Non-Markovian models

抄録

We derive the equation of motion for non-Markovian dissipative particle dynamics (NMDPD) by introducing the history effects on the time evolution of the system. Our formulation is based on the generalized Langevin equation, which describes the motions of the centers of mass of clusters comprising microscopic particles. The mean, friction, and fluctuating forces in the NMDPD model are directly constructed from an underlying molecular dynamics (MD) system without any scaling procedure. For the validation of our formulation, we construct NMDPD models from high-density Lennard-Jones systems, in which the typical time scales of the coarse-grained particle motions and the fluctuating forces are not folly separable. The NMDPD models reproduce the temperatures and diffusion coefficients of the corresponding MD systems more accurately than the dissipative particle dynamics models based on a Markovian approximation. Our results suggest that the NMDPD method is a promising alternative for simulating mesoscale flows where a Markovian approximation is not valid.

収録刊行物

  • 年次大会

    年次大会 2013 (0), _J053016-1-_J053016-5, 2013

    一般社団法人 日本機械学会

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