Calculation of interfacial free energy for binary hard sphere mixtures

Bommineni, PK and Punnathanam, S (2022) Calculation of interfacial free energy for binary hard sphere mixtures. In: Proceedings of the Indian National Science Academy . ISSN 0370-0046

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Abstract

In this work, we present a method to calculate interfacial free energy for a binary hard sphere fluid mixture in coexistence with disordered face centered cubic solid. Monte Carlo(MC) Simulations are performed at 0.97 size ratio of small to large particle diameters. Interfacial free energy is calculated across composition for (100),(110) and (111) orientations of the substitutionally disordered solid phase along the coexistence line. Our calculations are based on the concept of Gibbs equimolar dividing surface. First, we calculate the surface excess quantities using the thermodynamic properties obtained from MC simulations then we integrate rewritten equivalent form of Gibbs adsorption equation with respect to pressure using pure hard sphere system interfacial free energy as a reference to get binary hard sphere mixture interfacial free energy. In our simulations we also varied cross sectional areas of solid exposed to fluid mixtures by varying system sizes, the computed interfacial free energies are consistent within error limits and confirms to scaling laws.

Item Type:	Journal Article
Publication:	Proceedings of the Indian National Science Academy
Publisher:	Springer Nature
Additional Information:	The copyright of this article belongs to the Springer Nature.
Keywords:	Binary hard sphere mixtures; Gibbs adsorption isotherm; Interfacial free energy; Molecular simulations; Surface excess
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	11 Oct 2022 08:53
Last Modified:	11 Oct 2022 08:56
URI:	https://eprints.iisc.ac.in/id/eprint/77424

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