Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters IV: Crystal Nucleation from Molten (NaCl)₂₅₆ and (NaCl)₅₀₀ Clusters

Abstract

-1229(23)N-m(N is the number of molecules in the cluster).The nucleation rate was found to decrease with increasing the cluster size or temperature. Various nudeation theories have been used to interpret the nucleation rates obtained from this molecular dynamics simulation. It is possible to use a constant M u s e interface thickness to interpret the nucleation rate from the Muse interface theory in the temperature range of this study. However, the interfacial free energy estimated from classical nucleation theory and m u s e interface theory increases too fast with increasing the temperature while that from GranGunton theory does not change with changing temperatures. The sizes of critical nuclei estimated from all the theories are smaller than those estimated from our simulations. Keywords free energy, size dependence, temperature dependence sodium chloride, crystal nucleation rate, interfacial