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Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials
Philipp Ströker1, Robert Hellmann1, Karsten Meier1
1Institut für Thermodynamik, Helmut-Schmidt-Universität/Universität der Bundeswehr Hamburg, Holstenhofweg 85, 22043 Hamburg, Germany.
Abstract:
Ten different thermodynamic properties of the noble gas argon in the liquid and supercritical regions were obtained from semiclassical Monte Carlo simulations in the isothermal-isobaric ensemble using ab initio potentials for the two-body and nonadditive three-body interactions. Our results for the density and speed of sound agree with the most accurate experimental data for argon almost within the uncertainty of these data, a level of agreement unprecedented for many-particle simulations. This demonstrates the high predictive but yet unexploited power of ab initio potentials in the field of molecular modeling and simulation for thermodynamic properties of fluids.
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