Journal
MOLECULAR PHYSICS
Volume 106, Issue 20, Pages 2367-2370Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970802471137
Keywords
radial distribution function; mixture; nonadditivity; Lorentz-Berthelot; Monte Carlo simulation
Ask authors/readers for more resources
Generally, the parameters in the interaction potential between like molecules in a mixture can be determined in a relatively straightforward manner from the properties of the pure components. However, the determination of the parameters in the interaction potential between the unlike pairs in the mixtures is more difficult. As a result, these parameters are usually estimated from averages of the like parameters. The most common recipes are the Lorentz-Berthelot mixing rules, where the energy and molecular size parameters are presumed to be geometric and arithmetic averages, respectively. There have been some studies of the consequences of deviations from the energy rule but almost no studies of the consequences of deviations from the size rule. Here, we study the effects of deviations from both rules on the radial distribution functions of a simple mixture. We find from simulations that, for this mixture, the effect of deviations from the energy rule on the radial distribution function are rather small but that the effect of deviations from the size rule can be significant and are interesting.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available