Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

5-28-2018

Journal or Book Title

Journal of Chemical Physics

Volume

148

Issue

20

First Page

204506

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

Available for download on Tuesday, May 28, 2019

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