Molecular dynamic simulations of some thermodynamic properties of mixtures of argon with neon, krypton, and xenon using two-body and three-body interaction potentials

Molecular dynamics (MD) has been performed to compute the pressure and internal energy of binary mixtures of argon–neon, argon–krypton, and argon–xenon at different temperatures and compositions using two-body Hartree–Fock dispersion-like (HFD-like), total (two-body + three-body) HFD-like, and Lennard–Jones (LJ) potentials. The results are in a good overall agreement with the experimental data.To elucidate the role of three-body interactions on the thermodynamic properties of the studied mixtures, we have incorporated Wang and Sadus method into MD simulations performed using density-dependent two-body HFD-like potentials.Much better results for pressure have been obtained at high densities using the effective LJ potential. For the second virial coefficient, the HFD-like potential is a better choice.Since a little attention has been paid to the qualitative analysis of RDF in the liquid mixtures so far, we have also analyzed the variation of radial distribution function (RDF) of the mixtures with density and composition.