Title: Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials
Authors: Ströker, Philipp
Hellmann, Robert 
Meier, Karsten 
Language: eng
Issue Date: Jun-2022
Document Type: Article
Journal / Series / Working Paper (HSU): Physical review. E, Statistical, nonlinear, and soft matter physics
Volume: 105
Issue: 6
Page Start: 1
Page End: 8
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.
Organization Units (connected with the publication): Thermodynamik 
ISSN: 24700045
Publisher DOI: 10.1103/PhysRevE.105.064129
Appears in Collections:3 - Reported Publications

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