A group contribution molecular model of liquids and solutions

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...

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Bibliographic Details
Published in:AIChE journal 1977-03, Vol.23 (2), p.144-160
Main Authors: Nitta, Tomoshige, Turek, E. A., Greenkorn, R. A., Chao, K. C.
Format: Article
Language:English
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Summary: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.
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.690230203