Liquid argon: Monte carlo and molecular dynamics calculations

1971/01/01 by J.A. Barker, John A. Barker, R.A. Fisher +1 · 624 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Argon #Atomic physics #Chemistry #Computational chemistry #Dynamic Monte Carlo method #Markov chain Monte Carlo #Materials science #Molecular dynamics #Monte Carlo method #Monte Carlo molecular modeling #Physics #Quantum Monte Carlo #Quantum, superfluid, helium dynamics #Statistical physics #Thermodynamics #nanoparticles nucleation surface interactions

paper · doi:10.1080/00268977100101821

published in Molecular Physics 21(4), 657-673 (Taylor & Francis)

openalex publication_date 1971/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

Thermodynamic properties of liquid argon are calculated by Monte Carlo and molecular dynamics techniques, using accurate pair-potential functions determined from the properties of solid and gaseous argon, together with the Axilrod-Teller three-body interaction. Satisfactory techniques for evaluating three-body contributions to thermodynamic properties without excessive requirements of computer time are described. Quantum corrections are included. Agreement with experiment is excellent: the best pair and triplet potentials give an excellent description of the properties of solid, gaseous and liquid argon.

Citations

• Correlations in the Motion of Atoms in Liquid Argon

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• Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulations. [europepmc]
• Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators. [europepmc]

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