On the Molecular Modeling of Dilute Ternary Systems in Compressible Media. Formal Results and thermodynamic Pitfalls
Book
·
OSTI ID:966727
- ORNL
- University of Florida
Truncated series expansions for the species partial molar fugacity coefficients in ternary dilute systems are derived for the systematic study of mixed solutes in highly compressible media. Then, explicit molecularbased expressions for the expansion coefficients are drawn in terms of direct and total correlation function integrals associated with the actual microstructure of the reference infinite dilute system. Finally, these selfconsistent formal expressions are used (a) to derive the corresponding expressions for special systems, (b) to highlight, and discuss with examples from the literature, some frequent pitfalls in the molecular modeling of these mixtures leading to serious thermodynamic inconsistencies, and (c) to illustrate how the proposed expressions reduce exactly, in the zero-density limit, to those for the partial molar properties of mixtures obeying the 1st-order truncated virial equation of state.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 966727
- Country of Publication:
- United States
- Language:
- English
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