Response to “Comment on ‘Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid’” [J.Chem.Phys. 151, 017101 (2019)]

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2019-07-03
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Gunawardana, K. G. S. H.
Song, Xueyu
Song, Xueyu
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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.

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<p>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)], <em>Journal of Chemical Physics</em> 151 (2019): 017102. DOI: <a href="http://dx.doi.org/10.1063/1.5108755" target="_blank">10.1063/1.5108755</a>. Posted with permission.</p>
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