Dynamics of crystal nucleation and growth from large scale simulations

In previous work, we showed that when simulation size effects and transient nucleation theory were considered, crystal nucleation times from simulations could be predicted using classical theory. We have now extended this to the Lennard-Jones system. Homogeneous crystal nucleation is simulated by large-scale molecular dynamics. We study nucleation dynamics as a function of system size and temperature. We present quantitative comparisons between our results and classical nucleation theory. This is done without parameter fitting, using interfacial free energies and other properties calculated from separate equilibrium simulations.