Abstract: Self-diffusion coefficients of exponential-six fluids are studied using equilibrium
molecular dynamics simulation technique. Mean-square displacements and velocity
autocorrelation functions are used to calculate self diffusion 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 density, temperature and steepness factor for repulsive part of
exponential-six potential on self-diffusion coefficients are also investigated. The
simulation results indicate that the self-diffusion coefficient of exponential-six fluid in
creases as temperature increases and density decreases. In addition, the larger self-
diffusion coefficients are obtained as the steepness factor increases at the same
temperature and density condition.

Key words: self-diffusion coefficient, exponential-six fluid, molecular dynamics simulation

摘要： Self-diffusion coefficients of exponential-six fluids are studied using equilibrium
molecular dynamics simulation technique. Mean-square displacements and velocity
autocorrelation functions are used to calculate self diffusion 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 density, temperature and steepness factor for repulsive part of
exponential-six potential on self-diffusion coefficients are also investigated. The
simulation results indicate that the self-diffusion coefficient of exponential-six fluid in
creases as temperature increases and density decreases. In addition, the larger self-
diffusion coefficients are obtained as the steepness factor increases at the same
temperature and density condition.

关键词: self-diffusion coefficient;exponential-six fluid;molecular dynamics simulation