MD simulation of CF4: prediction of pressure data and evaluation of effective pair potential model

It is well known that computer simulations act as a bridge between microscopic length and time scales and the macroscopic world of the laboratory. The two main families of simulation technique are molecular dynamics (MD) and Monte Carlo (MC) additionally;there is a whole range of hybrid techniques which combine features from both [1].In the present work we perform MD simulation for molecular system CF4. Its intermolecular potential function is calculated by inversion method. The potential model studied in simulation is Morse-Spline-Vander Waals (MSV) potential. In recent years this potential as a proper effective pair potential has been used in some papers [2].