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Monte Carlo simulation and theoretical calculation of the thermodynamic properties of binary hard-core Lennard-Jones fluid mixtures

Abstract: The thermodynamic properties of binary hard-core Lennard-Jones fluid mixtures have been obtained by Monte Carlo simulation for different compositions, maximum well depths, hard-core diameter ratios and temperatures. These data are used in combination with a one-fluid theory based on perturbation theory to analyse the performance of several theoretically based mixing rules proposed in the literature. Two new theoretically based density- and temperature-dependent mixing rules are proposed. The new mixing rules provide better agreement with simulations than those previously proposed, especially for very asymmetric mixtures at low temperatures.

 Authorship: Akhouri B.P., Solana J.R.,

 Fuente: Molecular Simulation, 2020, 46(14), 1116-1124

 Publisher: Gordon and Breach Publishing Group

 Publication date: 01/08/2020

 No. of pages: 9

 Publication type: Article

 DOI: 10.1080/08927022.2020.1806264

 ISSN: 0892-7022,1029-0435

 Publication Url: https://doi.org/10.1080/08927022.2020.1806264

Authorship

AKHOURI, B. P.