Satoh Akira, Majima Tamotsu
Department of Machine Intelligence and System Engineering, Faculty of System Science and Technology, Akita Prefectural University, Tsuchiya-aza, Honjo 015-0055, Japan.
J Colloid Interface Sci. 2005 Mar 1;283(1):251-66. doi: 10.1016/j.jcis.2004.09.050.
In order to investigate the validity of the dissipative particle dynamics method, which is a mesoscopic simulation technique, we have derived an expression for viscosity from the equation of motion of dissipative particles. In the concrete, we have shown the Fokker-Planck equation in phase space, and macroscopic conservation equations such as the equation of continuity and the equation of momentum conservation. The basic equations of the single-particle and pair distribution functions have been derived using the Fokker-Planck equation. The solutions of these distribution functions have approximately been solved by the perturbation method under the assumption of molecular chaos. The expressions of the viscosity due to momentum and dissipative forces have been obtained using the approximate solutions of the distribution functions. Also, we have conducted nonequilibrium dynamics simulations to investigate the influence of the parameters, which have appeared in defining the equation of motion in the dissipative particle dynamics method. The theoretical values of the viscosity due to dissipative forces in the Hoogerbrugge-Koelman theory are in good agreement with the simulation results obtained by the nonequilibrium dynamics method, except in the range of small number densities. There are restriction conditions for taking appropriate values of the number density, number of particles, time interval, shear rate, etc., to obtain physically reasonable results by means of dissipative particle dynamics simulations.
为了研究作为一种介观模拟技术的耗散粒子动力学方法的有效性,我们从耗散粒子的运动方程中推导了粘度的表达式。具体而言,我们给出了相空间中的福克 - 普朗克方程以及诸如连续性方程和动量守恒方程等宏观守恒方程。利用福克 - 普朗克方程推导了单粒子分布函数和对分布函数的基本方程。在分子混沌假设下,通过微扰法近似求解了这些分布函数的解。利用分布函数的近似解得到了由动量和耗散力引起的粘度表达式。此外,我们进行了非平衡动力学模拟,以研究在定义耗散粒子动力学方法中的运动方程时出现的参数的影响。除了在小数密度范围内,胡格布吕格 - 科尔曼理论中由耗散力引起的粘度理论值与通过非平衡动力学方法获得的模拟结果吻合良好。通过耗散粒子动力学模拟获得物理上合理的结果时,对于数密度、粒子数、时间间隔、剪切速率等取值存在限制条件。