Bottom-up construction of interaction models of non-Markovian dissipative particle dynamics
Bottom-up construction of interaction models of non-Markovian dissipative particle dynamics
复制标题
非马尔可夫耗散粒子动力学相互作用模型的自下而上构建
DOI：
10.1103/physreve.88.043305
复制
发表时间：
2013
影响因子：
2.4
通讯作者：
and Shu Takagi
中科院分区：
文献类型：
--
作者：
Yuta Yoshimoto;Ikuya Kinefuchi;Tashiki Mima;Akinari Fukushima;Takashi Tokumasu;and Shu Takagi
通过引入历史效应对系统时间演化的影响，导出了非马尔可夫耗散粒子动力学（NMDPD）的运动方程。我们的公式是基于广义朗之万方程，它描述了由微观粒子组成的团簇的质心运动。NMDPD模型中的平均、摩擦和波动力是直接从潜在的分子动力学（MD）系统中构建的，没有任何缩放过程。为了验证我们的公式，我们从高密度的Lennard-Jones系统中构建了NMDPD模型，其中粗粒度粒子运动的典型时间尺度和波动力不是完全可分离的。NMDPD模型比基于马尔可夫近似的耗散粒子动力学模型更准确地再现了相应MD系统的温度、扩散系数和粘度。我们的结果表明，NMDPD方法是模拟中尺度流动的一个有希望的替代方法，其中马尔可夫近似是无效的。
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 fully separable. The NMDPD models reproduce the temperatures, diffusion coefficients, and viscosities 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.