(68d) An Adaptable Method to Calculate the Solubility Limit of Solids by Molecular Simulation

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.