- PII
- 10.31857/S0040357123020045-1
- DOI
- 10.31857/S0040357123020045
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 57 / Issue number 2
- Pages
- 202-208
- Abstract
- 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.
- Keywords
- энтропия коэффициент диффузии потенциал Леннард–Джонса
- Date of publication
- 16.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 6
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