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Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid

TitleTheoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid
Publication TypeJournal Article
Year of Publication2018
AuthorsGunawardana, K, Song, XY
JournalJournal of Chemical Physics
Volume148
Pagination204506
Date Published05
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000433950200031
Keywordschemistry, colloids, crystal-nucleation, interfacial free-energy, molecular-dynamics, physics, surface free-energy
Abstract

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (delta), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 +/- 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Delta mu) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory. In this paper, we show that the classical nucleation theory is capable of predicting the nucleation barrier with excellent agreement to the simulated results when the curvature correction to the interfacial free energy is accounted for. Published by AIP Publishing.

DOI10.1063/1.5021944
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Structures and Dynamics