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An Adaptable Method to Calculate the Solubility Limit of Solids by Molecular Simulation

Monday, November 9, 2009: 9:50 AM
Hermitage A (Gaylord Opryland Hotel)

Andrew S. Paluch, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
Saivenkataraman Jayaraman, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
Jindal K. Shah, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
Edward J. Maginn, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN

Despite the development of sophisticated methods to study vapor-liquid equilibrium, the development of methodologies to study solid-liquid equilibrium has received much less attention due to the inherent complexity involved with the calculation of the free energy of solids. In this talk, we will demonstrate a robust method to calculate the solubility limit of solids in different solvents. The method combines pseudo-path integration for the free energy calculations of the solid phase, and recently developed Wang-Landau Transition-Matrix Monte Carlo for phase equilibria calculations. We validate the method by computing the solubility limits of sodium chloride in water.
Extended Abstract: File Not Uploaded
See more of this Session: Thermodynamic Properties and Phase Behavior I
See more of this Group/Topical: Engineering Sciences and Fundamentals