Test of classical nucleation theory and mean first-passage time formalismon crystallization in the Lennard-Jones liquid

摘要

We perform molecular dynamics (MD) and Monte Carlo computer simulations to test the ability ofthe recently developed formalism of mean first-passage time (MFPT) J. Wedekind, R. Strey, and D.Reguera, J. Chem. Phys. 126, 134103 (2007); J. Wedekind and D. Reguera, J. Phys. Chem. B 112,11060 (2008) to characterize crystal nucleation in the Lennard-Jones liquid. We find that thenucleation rate, critical embryo size, Zeldovich factor, attachment rate, and the nucleation barrierprofile obtained from MFPT all compare very well to the same quantities calculated using othermethods. Furthermore, we find that the nucleation rate obtained directly through MD closelymatches the prediction of classical nucleation theory.