Metadynamics Study of the Crystallization of Supercooled Lennard-Jones Liquids

VG Baidakov and EO Rozanov and SP Protsenko, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 95, 403-405 (2021).

DOI: 10.1134/S0036024421020059

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.

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