Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials

Abstract

Ten different thermodynamic properties of the noble gas krypton were calculated by Monte Carlo simulations in the isothermal-isobaric ensemble using a highly accurate ab initio pair potential, Feynman–Hibbs corrections for quantum effects, and an extended Axilrod–Teller–Muto potential to account for nonadditive three-body interactions. Fourteen state points at a liquid and a supercritical isotherm were simulated. To obtain results representative for macroscopic systems, simulations with several particle numbers were carried out and extrapolated to the thermodynamic limit. Our results agree well with experimental data from the literature, an accurate equation of state for krypton, and a recent virial equation of state (VEOS) for krypton in the region where the VEOS has converged. These results demonstrate that very good agreement between simulation and experiment can only be achieved if nonadditive three-body interactions and quantum effects are taken into account.