(659i) Computing Solid-Liquid Interfacial Free-Energy Via Thermodynamic Integration
AIChE Annual Meeting
2019 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Interfacial and Nano Particle Simulation Methods
Thursday, November 14, 2019 - 10:15am to 10:30am
In this talk, we present a method to compute solid-solvent interfacial free-energies for sparingly soluble solutes via thermodynamic integration. The proposed method combines the phantom-wall method of Leroy and Muller-Plathe (J. Chem. Phys. 133, 044110 (2010)) and the Frenkel-Ladd method (J. Chem. Phys. 81, 3188 (1984))for solid-state free energy calculation. Our proposed method included the contribution of entropy of both solid and liquid phases in the computation of the interfacial tension. We apply this method to predict the influence of solvent on polymorph selectivity during crystal nucleation of molecular solids and vapor-liquid contact angles on a solid subtrate. The proposed method for computing interfacial tension can be easily implemented using the open-source molecular dynamics package LAMMPS. This can facilitate widespread adoption of this method by a large number of research groups.