(433l) Predicting Mosced Parameters of Nonelectrolyte Solids from Chemical Structure for Extraction and Crystallization Processes
AIChE Annual Meeting
Tuesday, November 15, 2016 - 4:32pm to 4:39pm
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 using the popular software packages QChem and Gaussian, which employ the SM8 and SMD solvation models, respectively. 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 equilibrium solubility predictions.