LAPSE:2020.0891
Published Article
LAPSE:2020.0891
Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K
Sydnee N. Roese, Justin D. Heintz, Cole B. Uzat, Alexa J. Schmidt, Griffin V. Margulis, Spencer J. Sabatino, Andrew S. Paluch
July 17, 2020
The SMx (x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within the thermodynamic modeling of phase equilibrium, limiting (or infinite dilution) activity coefficients are preferred since they may be used to parameterize excess Gibbs free energy models to model phase equilibrium. Conveniently, the two quantities are related. Therefore the present study was performed to assess the ability to use the SMx universal solvent models to predict limiting activity coefficients. Two methods of calculating the limiting activity coefficient where compared: (1) the solvation free energy and self-solvation free energy were both predicted and (2) the self-solvation free energy was computed using readily available vapor pressure data. Overall the first method is preferred as it results in a cancellation of errors, specifically for the case in which water is a solute. The SM12 model was compared to both the Universal Quasichemical Functional-group Activity Coefficients (UNIFAC) and modified separation of cohesive energy density (MOSCED) models. MOSCED was the highest performer, yet had the smallest available compound inventory. UNIFAC and SM12 exhibited comparable performance. Therefore further exploration and research should be conducted into the viability of using the SMx models for phase equilibrium calculations.
Keywords
electronic structure calculation, infinite dilution activity coefficient, limiting activity coefficient, solvation free energy
Suggested Citation
Roese SN, Heintz JD, Uzat CB, Schmidt AJ, Margulis GV, Sabatino SJ, Paluch AS. Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K. (2020). LAPSE:2020.0891
Author Affiliations
Roese SN: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Heintz JD: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Uzat CB: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Schmidt AJ: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA; Department of Chemical and Environmental Engineering, Yale University, New Haven, CT 06520, USA
Margulis GV: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Sabatino SJ: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA
Paluch AS: Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH 45056, USA [ORCID]
Journal Name
Processes
Volume
8
Issue
5
Article Number
E623
Year
2020
Publication Date
2020-05-22
Published Version
ISSN
2227-9717
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Original Submission
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PII: pr8050623, Publication Type: Journal Article
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LAPSE:2020.0891
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doi:10.3390/pr8050623
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Jul 17, 2020
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Calvin Tsay
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