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基于势的稀有气体同位素混合物的输运系数。

Transport coefficients of isotopic mixtures of noble gases based on potentials.

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

Phys Chem Chem Phys. 2021 Aug 12;23(31):16664-16674. doi: 10.1039/d1cp01971f.

Abstract

The transport coefficients such as viscosity, thermal conductivity, diffusion and thermal diffusion of neon, argon, krypton, and xenon are computed for a wide range of temperatures taking into consideration their real isotopic compositions. A new concept of isotopic thermal diffusion factor is introduced and calculated. The Chapman-Enskog method based on the 10th order approximation with respect to the Sonine polynomial expansion is applied. Ab initio potentials of interatomic interactions are employed to compute the transport cross-sections as they are part of the coefficient expressions. To study the influence of the isotopic composition, the same transport coefficients have been calculated for the single gases having an average atomic mass. The estimated numerical error of the present results is a function of the temperature and is different for each coefficient. At the room temperature, the relative numerical error of viscosity, thermal conductivity and diffusion coefficient is on the order of 10-6. The numerical error of the thermal diffusion factor affects the fifth decimal digit. The influence of the isotopic composition on viscosity and thermal conductivity depends on the gas species. It is negligible for argon and significant (about 0.02%) for xenon, while neon and krypton are weakly affected by the isotopic composition. The diffusion coefficient for each pair of isotopes differs from the corresponding self-diffusion coefficient by about 3%. The thermal diffusion factor of each isotope differs from the thermal self-diffusion factor in the third decimal digit.

摘要

考虑到氖、氩、氪和氙的实际同位素组成,计算了它们在很宽温度范围内的输运系数,如粘度、热导率、扩散系数和热扩散系数。引入并计算了同位素热扩散因子的新概念。应用了基于索宁多项式展开的十阶近似的查普曼-恩斯科格方法。使用原子间相互作用的从头算势来计算输运截面,因为它们是系数表达式的一部分。为了研究同位素组成的影响,还计算了具有平均原子质量的单一气体的相同输运系数。当前结果的估计数值误差是温度的函数,并且每个系数的误差都不同。在室温下,粘度、热导率和扩散系数的相对数值误差约为10^-6。热扩散因子的数值误差影响到小数点后第五位。同位素组成对粘度和热导率的影响取决于气体种类。对氩来说可以忽略不计,对氙来说则很显著(约0.02%),而氖和氪受同位素组成的影响较弱。每对同位素的扩散系数与相应的自扩散系数相差约3%。每种同位素的热扩散因子与热自扩散因子在小数点后第三位不同。

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