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Download file# A Simple Method to Predict and Interpret the Formation of Azeotropes in Binary Systems Using Conventional Solvation Free Energy Calculations

journal contribution

posted on 2019-09-24, 16:35 authored by Sydnee
N. Roese, Griffin V. Margulis, Alexa J. Schmidt, Cole B. Uzat, Justin D. Heintz, Andrew S. PaluchSimple
expressions are presented to determine if a binary system
will exhibit a minimum or maximum boiling azeotrope using conventional
free energy calculations using molecular simulation or electronic
structure calculations in a continuum solvent. The expressions compare
the solvation free energy of each component at infinite dilution relative
to itself, requiring four total solvation free energy calculations
per binary system. The solvation free energies can be related to intermolecular
interactions and, therefore, shed insight into why an azeotrope occurs.
The application of the expressions is demonstrated for 2366 binary
systems using solvation free energies computed using electronic structure
calculations in the SM12, SM8, and SMD universal solvent models. The
overall success rate for predicting the correct phase behavior was
0.718, 0.711, and 0.685 for SM12, SM8, and SMD, respectively.