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A modification of regular solution theory to incorporate an improved approximation for pair distribution functions in mixtures
Author(s) -
Gonsalves Joseph B.,
Leland Thomas W.
Publication year - 1978
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690240217
Subject(s) - distribution (mathematics) , mathematics , regular solution , statistical physics , distribution function , thermodynamics , density functional theory , radial distribution function , chemistry , computational chemistry , mathematical analysis , physics , molecular dynamics
The radial distribution functions for pairs in a fluid mixture can be closely approximated from known data on pair distribution functions pure components evaluated at a mean density determined by a properly defined average of molecular interaction parameters in the mixtures. This approximation has been used to replace the assumption about structure in mixtures inherent in the traditional regular solution theory. The result is a modified regular solution theory which gives an improvement in predicting excess thermodynamic functions and activity coefficients in mixtures involving appreciable differences in molecular size and shape.