Comparison between different explicit expressions of the effective hard sphere diameter of Lennard-Jones fluid : Application to self-diffusion coefficients
Comparison between different explicit expressions of the effective hard sphere diameter of Lennard-Jones fluid : Application to self-diffusion coefficients
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Lennard-Jones 流体有效硬球直径的不同显式表达式之间的比较：在自扩散系数中的应用
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
E. Macedo
中科院分区：
文献类型：
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作者：
Carlos M. Silva;Hongqin Liu;E. Macedo
有效硬球直径（EHSD）方法已被广泛用于计算平衡和输运性质。根据不同的准则，文献中提出了各种EHSD显式方程。在这项工作中，不同的表达式进行了比较，并提出建议，根据比较。作为应用的一个例子，EHSD方法已被应用于预测的Lennard-Jones流体的自扩散系数，通过使用硬球模型由Erpenbeck和Wood提出的。结果表明，与温度相关的Boltzmann EHSD和与温度和密度相关的Lado修正的Weeks-Chandler-Andersen EHSD的结果最好.
The effective hard sphere diameter (EHSD) method has been widely used to calculate both equilibrium and transport properties. Various EHSD explicit equations have been proposed in the literature according to different criteria. In this work a comparison between different expressions has been carried out and suggestions are given following the comparison. As an example of the applications, the EHSD method has been applied to the prediction of the self-diffusion coefficients of the Lennard-Jones fluid, by use of the hard sphere model proposed by Erpenbeck and Wood. It is found that the temperature-dependent Boltzmann EHSD and both temperature- and density-dependent Lado modified Weeks-Chandler-Andersen EHSD give the best results.