对 Lennard-Jones 流体中输运理论的系统研究。
Systematic investigation of theories of transport in the Lennard-Jones fluid.
作者信息
Dyer Kippi M, Pettitt B M, Stell George
机构信息
Chemistry Department, SUNY-Stony Brook, Stony Brook, New York 11794, USA.
出版信息
J Chem Phys. 2007 Jan 21;126(3):034502. doi: 10.1063/1.2424714.
Three kinetic theories of transport are investigated for the single-species Lennard-Jones model fluid. Transport coefficients, including diffusion, shear, and bulk viscosity, are calculated from these theories for the Lennard-Jones fluid across the fluid regions of the phase diagram. The results are systematically compared against simulation. It is found that for each transport property considered, there is at least one theoretical result based on approximations that have been systematically derived from a first-principles starting point that is quantitatively useful over a wide range of densities and temperatures. To the authors' knowledge, this article constitutes the first such compendium of results for the Lennard-Jones model fluid that has been assembled.
针对单物种 Lennard-Jones 模型流体，研究了三种输运动力学理论。从这些理论出发，计算了 Lennard-Jones 流体在相图流体区域内的输运系数，包括扩散系数、剪切粘度和体粘度。将结果与模拟进行了系统比较。结果发现，对于所考虑的每种输运性质，至少有一个基于近似的理论结果，这些近似是从第一性原理出发点系统推导出来的，在很宽的密度和温度范围内具有定量实用性。据作者所知，本文构成了已汇编的第一份此类 Lennard-Jones 模型流体结果的汇编。
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