Monte Carlo Simulations of Small Solute/Solvent Clusters: Cluster Properties and Phase Transitions

摘要

Atom-atom L-J (6-12-1) potentials are employed to calculate the cluster configurations of all local energy minima of benzene(N2)n and (N2)n clusters for n=1, 2,.....10 and some benzene(Ar)n and N2(Ar)n clusters. The number of configurations increases exponentially and the binding energy range increases linearly with the number of solvent molecules for these clusters. Monte Carlo simulations are performed on the temperature behavior of the cluster potential energy, intermolecular distance, and some angular variables for benzene(Ar)n, and benzene(N2)n clusters. Molecules comprising the cluster can undergo tunneling between the different potential energy minima at particular transition temperatures. This tunneling process can be viewed as a solid-solid or solid-liquid phase transition for the cluster. Keywords: Monte Carlo calculations, Clusters, Phase transitions, Nucleation of clusters, Cluster properties, Temperature dependence. (jes)