Thermodynamic properties of argon from Monte Carlo simulations using ab initio potentials

Area of Science:

• Thermodynamics
• Computational Chemistry
• Fluid Dynamics

Background:

• Accurate prediction of fluid thermodynamic properties is crucial for various scientific and industrial applications.
• Molecular modeling and simulation are powerful tools for studying fluid behavior.
• Ab initio potentials offer a high level of accuracy in describing interatomic interactions.

Purpose of the Study:

• To obtain ten thermodynamic properties of noble gas argon in liquid and supercritical states.
• To validate the accuracy of ab initio potentials in semiclassical Monte Carlo simulations.
• To assess the predictive power of ab initio potentials for fluid properties.

Main Methods:

• Semiclassical Monte Carlo simulations were performed in the isothermal-isobaric ensemble.
• Ab initio potentials, including two-body and nonadditive three-body interactions, were utilized.
• Simulations covered the liquid and supercritical regions of argon.

Main Results:

• Ten thermodynamic properties of argon were successfully obtained.
• Calculated density and speed of sound showed excellent agreement with experimental data, within experimental uncertainty.
• The agreement achieved is unprecedented for many-particle simulations.

Conclusions:

• Ab initio potentials possess significant predictive power for thermodynamic properties of fluids.
• The study highlights the potential of ab initio potentials in molecular modeling and simulation.
• Accurate simulation of fluid properties using ab initio methods is now achievable.