Communication: Computing the Tolman length for solid-liquid interfaces

Cheng B, Ceriotti M. 2018. Communication: Computing the Tolman length for solid-liquid interfaces. The Journal of Chemical Physics. 148(23), 231102.


Journal Article | Published | English

Scopus indexed
Author
Cheng, BingqingIST Austria; Ceriotti, Michele
Abstract
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, is quantified by the Tolman length δ. For solid-liquid interfaces, however, δ has never been computed directly due to various theoretical and practical challenges. Here we perform a direct evaluation of the Tolman length from atomistic simulations of a solid-liquid planar interface in out-of-equilibrium conditions, by first computing the surface tension from the amplitude of thermal capillary fluctuations of a localized version of the Gibbs dividing surface and by then calculating how much the surface energy changes when it is defined relative to the equimolar dividing surface. We computed δ for a model potential, and found a good agreement with the values indirectly inferred from nucleation simulations. The agreement not only validates our approach but also suggests that the nucleation free energy of the system can be perfectly described using classical nucleation theory if the Tolman length is taken into account.
Publishing Year
Date Published
2018-06-21
Journal Title
The Journal of Chemical Physics
Volume
148
Issue
23
Article Number
231102
ISSN
eISSN
IST-REx-ID

Cite this

Cheng B, Ceriotti M. Communication: Computing the Tolman length for solid-liquid interfaces. The Journal of Chemical Physics. 2018;148(23). doi:10.1063/1.5038396
Cheng, B., & Ceriotti, M. (2018). Communication: Computing the Tolman length for solid-liquid interfaces. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/1.5038396
Cheng, Bingqing, and Michele Ceriotti. “Communication: Computing the Tolman Length for Solid-Liquid Interfaces.” The Journal of Chemical Physics. AIP Publishing, 2018. https://doi.org/10.1063/1.5038396.
B. Cheng and M. Ceriotti, “Communication: Computing the Tolman length for solid-liquid interfaces,” The Journal of Chemical Physics, vol. 148, no. 23. AIP Publishing, 2018.
Cheng B, Ceriotti M. 2018. Communication: Computing the Tolman length for solid-liquid interfaces. The Journal of Chemical Physics. 148(23), 231102.
Cheng, Bingqing, and Michele Ceriotti. “Communication: Computing the Tolman Length for Solid-Liquid Interfaces.” The Journal of Chemical Physics, vol. 148, no. 23, 231102, AIP Publishing, 2018, doi:10.1063/1.5038396.
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PMID: 29935495
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arXiv 1803.09140

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