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

Addula, RKR and Punnathanam, SN (2020) Computation of solid-fluid interfacial free energy in molecular systems using thermodynamic integration. In: Journal of Chemical Physics, 153 (15).

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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. © 2020 Author(s).

Item Type:	Journal Article
Publication:	Journal of Chemical Physics
Publisher:	American Institute of Physics Inc.
Additional Information:	The copyright of this article belongs to American Institute of Physics Inc.
Keywords:	Chlorine compounds; Computation theory, Classical nucleation theory; Crystal polymorph; Interfacial free energy; Molecular systems; Nitromethane; Polymorph selectivity; Solvent induced; Thermodynamic integration, Free energy
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	30 Mar 2021 11:58
Last Modified:	30 Mar 2021 11:58
URI:	http://eprints.iisc.ac.in/id/eprint/67355

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