Molecular Dynamics of Methane and Ethane

Molecular dynamics simulation of methane and ethane is carried out to study the kinetic energy, potential energy and total energy in liquid and gas phases. The Lennard- Jones potential is employed to compute force and intermolecular potential with N = 125, 216, 343, 512 particles for 105 time steps. The mean square displacement and self diffusivity for liquid and gas phase for methane and ethane are also investigated and report trends in diffusivities in x, y, and z components. It is found that the diffusion coefficient of liquid methane is higher than that of liquid ethane. The Liquid state of methane and ethane shows higher diffusivity than the gaseous states.