Molecular dynamics simulation of cavitation in a Lennard-Jones liquid at negative pressures

VG Baidakov and KR Protsenko, CHEMICAL PHYSICS LETTERS, 760, 138030 (2020).

DOI: 10.1016/j.cplett.2020.138030

Spontaneous cavitation in a stretched Lennard-Jones liquid at temperatures above and below the triple point has been studied by the direct forward flux sampling and the seeding methods. A change in the nucleation rate of 230 orders of magnitude has been traced. The data obtained have been compared with calculations according to classical nucleation theory in a capillarity approximation. A discrepancy reaching 16 orders of magnitude in nucleation rate between the results of theory and simulation has been found. It has been shown that the reason for this discrepancy consists in the size dependence of the surface free energy of critical bubbles. The first-order and second-order corrections to the surface free energy of these bubbles with respect to the curvature of the interface have been determined.

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