Computation of solid-fluid interfacial free energy in molecular systems using thermodynamic integration

Abstract

In this article, we present two methods based on thermodynamic integration for computing solid-fluid interfacial free energy for a molecular system. As a representative system, we choose two crystal polymorphs of orcinol (5-methylbenzene-1,3-diol) as the solid phase and chloroform and nitromethane as the liquid phase. The computed values of the interfacial free energy are then used in combination with the classical nucleation theory to predict solvent induced polymorph selectivity during crystallization of orcinol from solution.