Investigation of Melting by Molecular Dynamics Simulation

The melting of a ۶۴ ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. The simulation indicated that the melting temperature of the microcrystal is lower than the experimental value of the bulk, which is consistent with the Gibbs-Thompson relation. It is shown that all the features of the melting transition which are observed in a bulk system are also exhibited by such a small microcrystal. The simulation is programmed in FORTRAN and run on a PC.

کلیدواژه ها:

Molecular Dynamics ، Molecular Dynamic Simulation ، Melting ، Microcrystal ، Ionic Salts