The DOI matches its Crossref record; 15 of the 15 references it cites were found in a registry or an index.
Using Molecular Orbital Calculations To Describe the Phase Behavior of Cross-associating Mixtures
Abstract
In previous studies, we have used molecular orbital calculations to determine the thermodynamic changes of dimerization for a number of pure and cross-associated species. We have shown that by using these results in a physical equation of state, the statistical associating fluid theory (SAFT), we are able to accurately model the phase behavior of pure self-associating compounds and binary mixtures of a self-associating compound and a nonassociating compound with a reduction in the number of adjustable parameters. In this study, we consider the phase behavior of binary mixtures in which cross-associated species may occur. To determine the equation of state parameters describing cross association, we introduce a mixing rule based on the results of our molecular orbital calculations. We show that using information derived from our quantum-mechanical calculations results in correlations of mixture vapor−liquid equilibrium data with fewer adjustable parameters and no loss of accuracy, indeed frequently with improved accuracy, compared to the original SAFT model.
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Cites
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Self-citation
Metadata
- Authors
- Wolbach, J. P., & Sandler, S. I.
- Venue
- Industrial & Engineering Chemistry Research
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-06-02
- Volume
- 37
- Issue
- 8
- Pages
- 2917-2928
- ISSN
- 0888-5885 (ISSN-L)
- 1520-5045
- OpenAlex
- W1964832608
- Cited by
- 364
- References
- 15
- FWCI
- 2.17
- Type
- journal article
- Language
- en
- Open access
- closed
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