Properties of a hard-core fluid with a Yukawa tail studied by molecular dynamics and the mean spherical approximation

Abstract

A molecular dynamics simulation method for computing the static and dynamic properties of a hard-core fluid with a Yukawa tail is developed. The calculated static bulk properties show good agreement with the Monte Carlo results previously reported. We have also calculated the thermodynamic properties within the mean spherical approximation by the energy, compressibility, and virial routes; the ‘‘exact’’ data are most closely approximated by the energy route. The computed values of the self-diffusion constant are compared with those corresponding to a hard-sphere fluid; the results are consistent with previous findings that the cohesive part of the intermolecular potential plays a significant role in reducing diffusion.