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A group contribution molecular model of liquids and solutions
Author(s) -
Nitta Tomoshige,
Turek E. A.,
Greenkorn R. A.,
Chao K. C.
Publication year - 1977
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.690230203
Subject(s) - group contribution method , thermodynamics , chemistry , vaporization , methylene , polar , group (periodic table) , molecule , equation of state , partition function (quantum field theory) , molecular dynamics , computational chemistry , physics , organic chemistry , phase equilibrium , phase (matter) , quantum mechanics
A group contribution molecular model is developed for the thermodynamic properties of polar and nonpolar liquids and their solutions, including energy of vaporization, ρVT relations, excess properties, and activity coefficients. The model is based on the cell theory in which the repulsive forces of molecules are expressed with a modified cell partition function derived from the Carnahan‐Starling equation of state for hard spheres. The attractive forces are made up of group pair interaction contributions. Group and interaction properties have been determined for methyl, methylene, hydroxyl, and carbonyl. Extensive comparisons are made of predictions of the model with data for pure liquids and their solutions.