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 | 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. |
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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