Molecular Dynamics Investigation & Visualization on the Phase Transition of a Lennard-Jones Fluid

Sheikhi A, Shariaty-Niassar M

Abstract

Two methods of ‘gradual cooling’ and ‘freezing’ were developed and hired to impose phase transition to nanoscale pure argon system as a general important example of Lenard-Jones fluids. Also, for more consideration two different duration of gradual cooling were applied to transmit the gaseous phase to liquid and then to the solid state. To investigate phase transition of liquid state argon to solid state more explicitly, the condensed phase was simulated by means of ‘freezing’ method and compared to above cooling ways. Moreover, MDS (molecular dynamics simulation) was introduced as an useful tool for visualization and better understanding connection of molecular phenomena behavior and macroscopic events. A great consistency between simulation results and previously reported data was observed which represented MDS studies and visualizations as a powerful tools for phase transition thermodynamic studies.