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Thermodynamic properties of krypton from Monte Carlo simulations using ab initio potentials
Philipp Ströker1, Robert Hellmann1, Karsten Meier1
1Institut für Thermodynamik, Helmut-Schmidt-Universität/Universität der Bundeswehr Hamburg, Holstenhofweg 85, 22043 Hamburg, Germany.
The Journal of Chemical Physics
|September 22, 2022
Summary
Accurate simulations of krypton
Area of Science:
- Thermodynamics
- Computational Physics
- Quantum Mechanics
Background:
- Noble gas thermodynamic properties are crucial for various scientific applications.
- Accurate simulation requires accounting for complex interatomic interactions and quantum effects.
Purpose of the Study:
- To calculate ten thermodynamic properties of krypton.
- To validate simulation methods against experimental data and existing equations of state.
Main Methods:
- Monte Carlo simulations in the isothermal-isobaric ensemble.
- Utilized ab initio pair potential, Feynman-Hibbs corrections for quantum effects, and Axilrod-Teller-Muto potential for three-body interactions.
- Extrapolated simulations to the thermodynamic limit for macroscopic system representation.
Main Results:
- Calculated ten thermodynamic properties for krypton across liquid and supercritical states.
- Achieved good agreement with experimental data and established equations of state.
- Demonstrated the necessity of including nonadditive three-body interactions and quantum effects for accuracy.
Conclusions:
- The simulation methodology accurately predicts krypton's thermodynamic properties.
- Nonadditive three-body interactions and quantum effects are essential for high-fidelity simulations.
- This work provides a benchmark for future simulations of noble gases.
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