Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid

Gunawardana, K. G. S. H.; Song, Xueyu

doi:10.1063/1.5021944

Title: Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid

Journal Article · Tue May 22 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5021944· OSTI ID:1459540

Gunawardana, K. G. S. H. ^[1];

^[2]

Univ. of Ruhuna, Matara (Sri Lanka). Dept. of Engineering Technology; Ames Lab. and Iowa State Univ., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Chemistry

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.

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Research Organization:: Ames Lab. and Iowa State Univ., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1459540

Alternate ID(s):: OSTI ID: 1438283

Report Number(s):: IS-J-9695; TRN: US1901565

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 20; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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Cited By (4)

Comment on “Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid” [J. Chem. Phys. 148, 204506 (2018)] Tipeev, Azat O. The Journal of Chemical Physics, Vol. 151, Issue 1 https://doi.org/10.1063/1.5086437	journal	July 2019
Response to “Comment on ‘Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid’” [J. Chem. Phys. 151, 017101 (2019)] Gunawardana, K. G. S. H.; Song, Xueyu The Journal of Chemical Physics, Vol. 151, Issue 1 https://doi.org/10.1063/1.5108755	journal	July 2019
Interfacial free energy of a liquid-solid interface: Its change with curvature Montero de Hijes, P.; Espinosa, Jorge R.; Sanz, Eduardo The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5121026	journal	October 2019
Entropy and the Tolman Parameter in Nucleation Theory Schmelzer, Jürn W. P.; Abyzov, Alexander S.; Baidakov, Vladimir G. Entropy, Vol. 21, Issue 7 https://doi.org/10.3390/e21070670	journal	July 2019

Figures / Tables (4)

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