|Title:||Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials||Authors:||Ströker, Philipp
|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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