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Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

preprint
revised on 30.04.2020 and posted on 30.04.2020 by Sydnee N. Roese, Justin D. Heintz, Cole B. Uzat, Alexa J. Schmidt, Griffin Margulis, Spencer J. Sabatino, Andrew Paluch
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 UNIFAC and MOSCED. 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.

Funding

American Chemical Society Petroleum Research Fund (56896-UNI6)

History

Email Address of Submitting Author

paluchas@miamioh.edu

Institution

Miami University

Country

United States

ORCID For Submitting Author

0000-0002-2748-0783

Declaration of Conflict of Interest

No conflict of interest

Version Notes

In version 2 (v2) the "Introduction" and "Computational Details" are updated to better motivate the present study. The calculations and results are unchanged.

Licence

Exports