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• W2088606004 abstract "This paper uses interaction site models from statistical mechanics to obtain microscopic interpretations of group contribution expressions for thermodynamic properties of mixtures. Conventional developments of group contribution methods first divide properties into combinatorial and residual terms and we provide a microscopic interpretation of this division as a separation of properties into hard- and soft-core contributions. For the general property of an interaction site model, we find that only a few additional assumptions are needed to attain rigorous group contribution forms for the residual portion of the property. For some properties, including the internal energy, free energy, and chemical potential, the general group contribution forms reduce to integrals over sets of new pair distribution functions—group-group distribution functions. We define these new pair functions and show how they are calculable from the usual site-site distribution functions. All properties may not be simplified in this way, however. In particular, the pressure in interaction site models can be expressed in the general group contribution form, but it cannot be simplified to an integral over just the group-group distribution functions: the pressure depends explicitly on local orientational structure." @default.
• W2088606004 created "2016-06-24" @default.
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• W2088606004 date "1988-12-01" @default.
• W2088606004 modified "2023-10-12" @default.
• W2088606004 title "Group contribution methods for molecular mixtures. I. Interaction site models" @default.
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• W2088606004 doi "https://doi.org/10.1016/0378-3812(88)87009-2" @default.
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