Laboratoire de Chimie et de Physique-A2MC, Institut Jean Barriol (FR-CNRS 2843), Université de Lorraine-Metz, 1, Boulevard Arago, 57078 Metz Cedex 3, France.
J Chem Phys. 2018 Jun 21;148(23):234506. doi: 10.1063/1.5034779.
A systematic study of the viscosity of the binary Lennard-Jones (LJ) mixtures is carried out by equilibrium molecular dynamics simulations via the Green-Kubo relation. The effects of mass, size, and energy-parameter asymmetries on the viscosity and the self-diffusion coefficients are examined separately, both in equimolar mixtures and by varying the molar fractions. The systems are mapped into an effective one-component model according to the van der Waals one-fluid (vdW1) model. Furthermore, using an empirical law for pure LJ liquids, similar to the one proposed recently for liquid sodium, it is shown that the viscosity of the mixtures studied here are well-predicted by the combination of vdW1 fluid and empirical law. The Stokes-Einstein relation in the mixtures has also been investigated. A possible simple extension of this relation, from pure liquids to mixtures, has been proposed and tested.
采用平衡分子动力学模拟通过格林-克伯关系对二元 Lennard-Jones (LJ) 混合物的粘度进行了系统研究。分别考察了质量、大小和能量参数不对称性对粘度和自扩散系数的影响，包括等摩尔混合物和摩尔分数变化两种情况。根据范德华单流体 (vdW1) 模型，将体系映射到有效单组分模型。此外，使用类似于最近为液态钠提出的纯 LJ 液体经验定律，表明所研究混合物的粘度可以通过 vdW1 流体和经验定律的组合很好地预测。还研究了混合物中的斯托克斯-爱因斯坦关系。提出并测试了从纯液体到混合物的这种关系的一种可能的简单扩展。
