Molecular dynamics simulations of self-diffusion coefficients of exponential-six fluids

Self-diffusion coefficients of exponential-six fluids are studied using equ ilibrium molecular dynamics simulation technique. Mean-square displacements and velocity autocorrelation functions are used to calculate selfdiffusion coefficients through Einstein equation and Green-Kubo formula. It has been found that simulation results are in good agreement with experimental data for liquid argon which is taken as exponential-six fluid. The effects of d ensity, temperature and steepness factor for repulsive part of exponential- six potential on self-diffusion coefficients are also investigated. The sim ulation results indicate that the self-diffusion coefficient of exponential -six fluid increases as temperature increases and density decreases. In add ition, the larger self-diffusion coefficients are obtained as the steepness factor increases at the same temperature and density condition.