470012 Predicting Mosced Parameters for Nonelectrolyte Solids Using Electronic Structure Calculations

Monday, November 14, 2016
Grand Ballroom B (Hilton San Francisco Union Square)
Andrew Paluch and Jeremy Phifer, Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH

Accurate and efficient models to predict the phase-behavior of nonelectrolyte solids in a wide range of solvents are central to the design of novel separation processes. A promising design tool is the MOSCED limiting activity coefficient model which is parameterized for 133 solvents. However, before predictions may be made for a solute of interest, solute MOSCED parameters are required. For novel compounds of interest, the necessary MOSCED parameters are unavailable and sufficient reference data is likely unavailable to regress the necessary parameters.

In this study we explore the use of electronic structure calculations to generate the reference data necessary to obtain solute MOSCED parameters. Specifically, we use solvation free energies computed in a continuum solvent using electronic structure methods. Results will be shown wherein the method is successfully applied to a wide range of compounds of biological, environmental, and industrial interests. We additionally demonstrate how the limiting activity coefficients provided by MOSCED may be used to parameterize an excess Gibbs free energy model and used to make blind equilibrium solubility predictions.

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