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Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation

Delhommelle, Jerome; Millie, Philippe


Though molecular beam experiments have revealed deficiencies in the Lorentz-Berthelot combining rules, these rules are still used widely to parametrize effective pair potential models or to calculate the thermodynamic properties of mixtures. Gibbs ensemble Monte Carlo and isothermal isobaric Monte Carlo simulations were used to compute the liquid-vapour phase equilibria and the liquid properties of binary mixtures of rare gases modelled by effective pair potentials. Three sets of simple...[Show more]

CollectionsANU Research Publications
Date published: 2001
Type: Journal article
Source: Molecular Physics
DOI: 10.1080/00268970010020041


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