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Article
Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid
Journal of Chemical Physics
  • K. G. S. H. Gunawardana, University of Ruhuna
  • Xueyu Song, Iowa State University and Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
5-28-2018
DOI
10.1063/1.5021944
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 (δ), 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 (Δμ) 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.

Comments

This article is published as Gunawardana, K. G. S. H., and Xueyu Song. "Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid." The Journal of Chemical Physics 148, no. 20 (2018): 204506. doi: 10.1063/1.5021944. Posted with permission.

Copyright Owner
The Authors
Language
en
File Format
application/pdf
Citation Information
K. G. S. H. Gunawardana and Xueyu Song. "Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid" Journal of Chemical Physics Vol. 148 Iss. 20 (2018) p. 204506
Available at: http://works.bepress.com/xueyu-song/51/