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基于从头算势能的氦 - 氩混合物的输运系数

Transport coefficients of helium-argon mixture based on ab initio potential.

作者信息

Sharipov Felix, Benites Victor J

机构信息

Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, Curitiba 81531-990, Brazil.

出版信息

J Chem Phys. 2015 Oct 21;143(15):154104. doi: 10.1063/1.4933327.

Abstract

The viscosity, thermal conductivity, diffusion coefficient, and thermal diffusion factor of helium-argon mixtures are calculated for a wide range of temperature and for various mole fractions up to the 12th order of the Sonine polynomial expansion with an ab initio intermolecular potential. The calculated values for these transport coefficients are compared with other data available in the open literature. The comparison shows that the obtained transport coefficients of helium-argon mixture have the best accuracy for the moment.

摘要

利用从头算分子间势,在很宽的温度范围内以及高达索宁多项式展开第12阶的各种摩尔分数下,计算了氦 - 氩混合物的粘度、热导率、扩散系数和热扩散因子。将这些输运系数的计算值与公开文献中可得的其他数据进行了比较。比较结果表明,目前所获得的氦 - 氩混合物的输运系数具有最佳的精度。

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