Molecular simulation of homogeneous crystal nucleation of AB(2) solid phase from a binary hard sphere mixture

Bommineni, Praveen Kumar and Punnathanam, Sudeep N (2017) Molecular simulation of homogeneous crystal nucleation of AB(2) solid phase from a binary hard sphere mixture. In: JOURNAL OF CHEMICAL PHYSICS, 147 (6).

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Abstract

Co-crystal formation from fluid-mixtures is quite common in a large number of systems. The simplest systems that show co-crystal (also called substitutionally ordered solids) formation are binary hard sphere mixtures. In this work, we study the nucleation of AB(2) type solid compounds using Monte Carlo molecular simulations in binary hard sphere mixtures with the size ratio of 0.55. The conditions chosen for the study lie in the region where nucleation of an AB(2) type solid competes with that of a pure A solid with a face-centered-cubic structure. The fluid phase composition is kept equal to that of the AB(2) type solid. The nucleation free-energy barriers are computed using the seeding technique of Sanz et al. J. Am. Chem. Soc. 135, 15008 (2013)]. Our simulation results show that the nucleation of the AB(2) type solid is favored even under conditions where the pure A solid is more stable. This is primarily due to the similarity in the composition of the fluid phase and the AB(2) type solid which in turn leads to much lower interfacial tension between the crystal nucleus and the fluid phase. This system is an example of how the fluid phase composition affects the structure of the nucleating solid phase during crystallization and has relevance to crystal polymorphism during crystallization processes. Published by AIP Publishing.

Item Type:	Journal Article
Publication:	JOURNAL OF CHEMICAL PHYSICS
Additional Information:	Copy right for this article belongs to the AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
Department/Centre:	Division of Mechanical Sciences > Chemical Engineering
Date Deposited:	16 Sep 2017 06:16
Last Modified:	16 Sep 2017 06:16
URI:	http://eprints.iisc.ac.in/id/eprint/57817

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