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耗散粒子动力学模拟中的有限尺寸效应。

Finite-size effects in dissipative particle dynamics simulations.

作者信息

Velázquez María Eugenia, Gama-Goicochea Armando, González-Melchor Minerva, Neria Maricela, Alejandre José

机构信息

Centro de Investigación en Polímeros, Marcos Achar Lobatón No. 2, Tepexpan, 55885 Acolman, Estado de México, Mexico.

出版信息

J Chem Phys. 2006 Feb 28;124(8):084104. doi: 10.1063/1.2166377.

Abstract

We have performed dissipative particle dynamics (DPD) simulations to evaluate the effect that finite size of transversal area has on stress anisotropy and interfacial tension. The simulations were carried out in one phase and two phases in parallelepiped cells. In one-phase simulations there is no finite-size effect on stress anisotropy when the simulation is performed using repulsive forces. However, an oscillatory function of stress anisotropy is found for attractive-repulsive interactions. In the case of liquid-liquid interfaces with repulsive interaction between molecules, there is only a small effect of surface area on interfacial tension when the simulations are performed using the Monte Carlo method at constant temperature and normal pressure. An important but artificial finite-size effect of interfacial area on surface tension is found in simulations in the canonical ensemble. Reliable results of interfacial tension from DPD simulations can be obtained using small systems, less than 2000 particles, when they interact exclusively with repulsive forces.

摘要

我们进行了耗散粒子动力学(DPD)模拟,以评估横向面积的有限尺寸对应力各向异性和界面张力的影响。模拟在平行六面体单元中的单相和两相中进行。在单相模拟中,当使用排斥力进行模拟时,应力各向异性不存在有限尺寸效应。然而,对于吸引-排斥相互作用,发现应力各向异性存在振荡函数。在分子间具有排斥相互作用的液-液界面情况下,当在恒温恒压下使用蒙特卡罗方法进行模拟时,表面积对界面张力的影响很小。在正则系综模拟中发现了界面面积对表面张力的一个重要但人为的有限尺寸效应。当使用仅具有排斥力相互作用的小于2000个粒子的小系统时,可从DPD模拟中获得可靠的界面张力结果。

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