Molecular dynamics computer simulations of binary Lennard-Jones fluid mixtures: Thermodynamics of mixing and transport coefficients
Molecular dynamics computer simulations of binary Lennard-Jones fluid mixtures: Thermodynamics of mixing and transport coefficients
复制标题
二元伦纳德-琼斯流体混合物的分子动力学计算机模拟：混合和传输系数的热力学
DOI：
10.1080/00268979100101121
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
S. Preston
中科院分区：
文献类型：
--
作者：
P. Gardner;D. Heyes;S. Preston
采用平衡系综分子动力学方法，通过Green-Kubo公式计算了Lennard-Jones二元混合物的输运系数。利用时间相关和均方位移法确定了组分的自扩散系数和互扩散系数。用时间关联函数估算剪切粘度、导热系数和热扩散系数(Soret-Dufour系数)。所得结果适用于低流体密度区(ρ→0)，在该区域有基于动力学理论的输运系数的实验数据和解析表达式。对于Ar-Kr，在ρ→0极限下，模拟输运系数与实验和解析表达式吻合得很好。在三相点附近与实验和先前的模拟结果吻合也很好。当ρ→为0时，模型的Ar-Hg粘度、导热系数和互扩散系数在模拟中表现出更大的变化，这表明偏离了...
Equilibrium (NVT) ensemble molecular dynamics are used to evaluate the transport coefficients of binary Lennard-Jones mixtures via Green-Kubo formulae. Time correlation and mean-square displacements are employed to determine the component self-diffusion and mutual-diffusion coefficients. Time correlation functions are used to evaluate the shear viscosity, thermal conductivity and the thermal diffusion coefficient (Soret-Dufour coefficient). The results are for the low fluid density regime (ρ → 0), where there are experimental data and analytic expressions for the transport coefficients based on kinetic theory. For Ar-Kr, the simulation transport coefficients extrapolate reasonably well to the experimental and the analytic expressions in the ρ → 0 limit. Agreement near the triple point with experiment and previous simulation is also good. The model Ar-Hg viscosity, thermal conductivity and mutual diffusion coefficient manifest more dramatic variations in the simulations as ρ → 0, suggesting deviations from...