Classical nucleation theory and molecular dynamics simulation: Cavitation

Based on the results of molecular dynamics simulations of spontaneous cavitation in a stretched Lennard-Jones liquid at temperatures close to the triple point temperature, the possibilities and the limits of applicability of approximations of the classical nucleation theory were analyzed. In systems containing from 5×103 to 3×105 particles, the nucleation rate, radii and work of formation of critical bubbles, and the diffusion coefficient of nuclei were calculated. Methods such as direct forward flux sampling, seeding, and well-tempered metadynamics were used. From the obtained data, the surface free energy of critical bubbles was determined, and their sizes and shapes were estimated. The asymptotic laws of the behavior of nucleation parameters when approaching the spinodal of a stretched liquid are discussed.