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A group contribution method for second virial coefficients
Author(s) -
Abusleme J. A.,
Vera J. H.
Publication year - 1989
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.690350316
Subject(s) - virial coefficient , acentric factor , polar , thermodynamics , chemistry , radial distribution function , virial theorem , group (periodic table) , virial expansion , chemical polarity , group contribution method , function (biology) , virial mass , statistical physics , computational chemistry , physics , organic chemistry , molecular dynamics , phase equilibrium , quantum mechanics , phase (matter) , evolutionary biology , galaxy , biology
A semitheoretical group contribution method for predicting pure‐compound second virial coefficients is proposed. An expression for the second virial coefficient, expressed as the product of a nonpolar and a polar contribution, is derived using statistical thermodynamic concepts and an approximate form for the radial distribution function. For polar compounds the nonpolar contribution is assumed to be given by the Tsonopoulos correlation with the nonpolar acentric factor defined by Thompson and Braun. The polar contribution is represented by an energetic term expressed in terms of group contributions. Second virial coefficient predictions for strong polar and associating systems are comparable with those obtained with the correlations of Tsonopoulos and Hayden and O'Connell. Cross‐second virial coefficients for mixtures obtained using well‐defined molecular mixing rules compare well with literature values.