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Response to “Comment on ‘Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid’” [J.Chem.Phys. 151, 017101 (2019)]
Journal of Chemical Physics
  • K. G. S. H. Gunawardana, Ames Laboratory and University of Ruhuna
  • Xueyu Song, Iowa State University and Ames Laboratory
Document Type
Letter to the Editor
Publication Version
Published Version
Publication Date
7-3-2019
DOI
10.1063/1.5108755
Abstract

The Classical Nucleation Theory (CNT) describes the Gibbs free energy cost to create a crystallite of N atoms out of a metastable phase as follows:

ΔG = −N|Δμ| + γA. (1)

The first term gives the Gibbs free energy cost to create a crystallite of N atoms in its bulk phase. The term Δμ = μc − μl is the thermodynamic driving force, where μc and μl are the chemical potentials of bulk crystal and liquid phases. The second part is the contribution from the solid-liquid interface, where γ is the solid-liquid interfacial free energy and A is the area of the interface. The driving force is estimated with bulk properties of liquid and crystal phases. The interfacial free energy γ = γ0 is often estimated from its planar interface value γ0, the capillarity approximation. These independently estimated quantities lead to a nucleation profile, where the critical nucleus locates at the maximum of the profile and the resulting nucleation barrier can be used to estimate the nucleation rate. It has been a long standing goal of the classical nucleation theory to be able to predict accurate nucleation rate from these independently estimated thermodynamical properties.

Comments

This letter to the editor is published as Gunawardana, K.G.S.H., and Xueyu Song, Response to “Comment on ‘Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid’” [J.Chem.Phys. 151, 017101 (2019)], Journal of Chemical Physics 151 (2019): 017102. DOI: 10.1063/1.5108755. Posted with permission.

Copyright Owner
The Authors
Language
en
File Format
application/pdf
Citation Information
K. G. S. H. Gunawardana and Xueyu Song. "Response to “Comment on ‘Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid’” [J.Chem.Phys. 151, 017101 (2019)]" Journal of Chemical Physics Vol. 151 Iss. 1 (2019) p. 017102
Available at: http://works.bepress.com/xueyu-song/57/