Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials
Publication date
2022-06
Document type
Research article
Author
Organisational unit
Scopus ID
Pubmed ID
Series or journal
Physical review. E, Statistical, nonlinear, and soft matter physics
Periodical volume
105
Periodical issue
6
First page
1
Last page
8
Peer-reviewed
✅
Part of the university bibliography
✅
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.
Version
Not applicable (or unknown)
Access right on openHSU
Metadata only access