Relationship between Diffusion Coefficients in Nonideal Binary Lennard-Jones Mixtures and Entropy

I. P. Anashkin; Анашкин И. П.; S. G.  Dyakonov; Дьяконов С. Г.; A. V. Klinov; Клинов А. В.

doi:10.31857/S0040357123020045

Relationship between Diffusion Coefficients in Nonideal Binary Lennard-Jones Mixtures and Entropy

Autores: Anashkin I.¹, Dyakonov S.¹, Klinov A.¹
Afiliações:
1. FSBEI HPE Kazan National Research Technological University
Edição: Volume 57, Nº 2 (2023)
Páginas: 202-208
Seção: Articles
URL: https://journals.rcsi.science/0040-3571/article/view/138447
DOI: https://doi.org/10.31857/S0040357123020045
EDN: https://elibrary.ru/EIVFWO
ID: 138447

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Resumo

The simulation of nonideal Lennard-Jones mixtures is carried out by the method of molecular dynamics. The values of pressure, internal energy, chemical potential, and diffusion coefficients are determined depending on the composition and density. The nonideal behavior of the mixtures is specified by the parameters in the mixing rules for the intermolecular interaction potential. Four options for the values of such parameters are considered. The thermodynamic consistency of the calculated thermodynamic properties is verified using the Gibbs–Duhem expression. The value of excess entropy is calculated, and its connection with the Einstein diffusion coefficients is shown. A parameter is determined in the regression equation that relates the excess entropy to the Einstein diffusion coefficients. Its value is 0.8, which is close to the values in similar expressions for other substances.

Palavras-chave

entropy, diffusion coefficient, Lennard-Jones potential

Bibliografia

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