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Square-well mixtures revisited: computer simulation, mixing rules and one-fluid theory

Abstract: Extensive Monte Carlo simulations have been performed to obtain the thermodynamic properties of binary square-well mixtures for different compositions, well depths, hard-core diameter ratios and temperatures. They are used in combination with a one-fluid theory based on perturbation theory to analyse the performance of several mixing rules proposed in the literature. A new density- and temperature-dependent mixing rule is proposed. The new mixing rule provides better agreement with simulations than those previously proposed, especially for very asymmetric mixtures.

 Autoría: Akhouri B.P., Solana J.R.,

 Fuente: Molecular Simulation, 2020, 46(2), 102-110

 Editorial: Gordon and Breach Publishing Group

 Fecha de publicación: 01/01/2020

 Nº de páginas: 9

 Tipo de publicación: Artículo de Revista

 DOI: 10.1080/08927022.2019.1677903

 ISSN: 0892-7022,1029-0435

 Url de la publicación: https://doi.org/10.1080/08927022.2019.1677903