Metadynamics Study of the Crystallization of Supercooled Lennard-Jones Liquids

Metadynamics Study of the Crystallization of Supercooled Lennard-Jones Liquids

Results are presented from molecular dynamics modeling of the crystallization of a supercooled Lennard-Jones liquid. Calculations are made for three isobars at positive and negative pressures. The height of the crystallization activation barrier is determined via metadynamics, and the size dependenc...

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Veröffentlicht in:Russian Journal of Physical Chemistry A 2021-02, Vol.95 (2), p.403-405
Hauptverfasser: Baidakov, V. G., Rozanov, E. O., Protsenko, S. P.
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry and Materials Science
Crystallization
Free energy
Isobars
Molecular dynamics
Physical Chemistry
Short Communications
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Zusammenfassung:Results are presented from molecular dynamics modeling of the crystallization of a supercooled Lennard-Jones liquid. Calculations are made for three isobars at positive and negative pressures. The height of the crystallization activation barrier is determined via metadynamics, and the size dependence is calculated for the effective surface free energy at the liquid–critical crystal nucleus interface.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024421020059