Molecular dynamics studies of phase transition of KI clusters

Abstract

Structural, energetic, and dynamics aspects of phase transitions of several KI clusters have been analyzed by molecular dynamics simulations. Born–Mayer–Huggins potential function was employed to reproduce melting and freezing when clusters are heated and cooled. Various diagnostic methods were applied to molecular dynamics simulations of heating and cooling stages including caloric curves, the Lindemann index, diffusion coefficients, and pair-correlation functions. Results demonstrate clusters of salt behave very differently from clusters of nonpolar molecule and melting temperatures decreased approximately linearly with the reciprocal of cluster radius, as expected according to conventional, attractive Reiss, Mirabel, and Whetten model. The melting temperature of bulk KI obtained by extrapolation is close to the experiment.