DOI: 10.1063/1.1671381. Examination of the Adequacy of the 12–6 Potential for Liquid Argon by Means of Monte Carlo Calculations

Examination of the Adequacy of the 12–6 Potential for Liquid Argon by Means of Monte Carlo Calculations

10.1063/1.1671381

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Monte Carlo calculations of thermodynamic properties of argon are reported for the temperature range between the triple point and the critical temperature at pressures up to 700 atm. It is shown that the Lennard-Jones 12–6 potential with the parameters proposed by Michels et al., viz., ε / k = 119.8°K and σ = 3.405 Å, leads to internal energies and pressures which are in fair agreement with the experimental values. The over-all agreement with experiment may be substantially improved by reducing the depth of the potential well to ε / k = 117.2°K. The use of other potentials, the importance of nonadditivity corrections, and the agreement between the Monte Carlo results and those obtained by the method of molecular dynamics are briefly discussed.

Bibliography

McDonald, I. R., & Singer, K. (1969). Examination of the Adequacy of the 12â6 Potential for Liquid Argon by Means of Monte Carlo Calculations. The Journal of Chemical Physics, 50(6), 2308â2315.

Authors 2

I. R. McDonald (first)
K. Singer (additional)

References 25 Referenced 99

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10.1063/1.1743822 / J. Chem. Phys. (1957)
10.1007/BF02824239 / Nuovo Cimento (1958)
{'key': '2024020904472008300_r4'}
10.1103/PhysRevLett.16.1077 / Phys. Rev. Letters (1966)
10.1063/1.1840523 / J. Chem. Phys. (1967)
10.1063/1.1701695 / J. Chem. Phys. (1967)
10.1103/PhysRev.159.98 / Phys. Rev. (1967)
10.1039/df9674300040 / Discussions Faraday Soc. (1967)
10.1063/1.1671380 / J. Chem. Phys. (1969)
10.1016/0031-8914(49)90119-6 / Physica (1949)
10.1016/0031-8914(60)90042-2 / Physica (1960)
10.1016/S0031-8914(63)80231-1 / Physica (1963)
10.1139/p68-102 / Can. J. Phys. (1968)
{'key': '2024020904472008300_r15'}
10.1039/DF9654000285 / Discussions Faraday Soc. (1965)
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10.1063/1.1711301 / Phys. Fluids (1964)
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10.1088/0370-1328/88/4/311 / Proc. Phys. Soc. (London) (1966)
10.1103/PhysRev.135.A1292 / Phys. Rev. (1964)
{'key': '2024020904472008300_r22'}
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Dates

Type	When
Created	21 years, 6 months ago (Feb. 4, 2004, 4:37 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 11:49 p.m.)
Indexed	2 months, 1 week ago (June 9, 2025, 3:47 a.m.)
Issued	56 years, 5 months ago (March 15, 1969)
Published	56 years, 5 months ago (March 15, 1969)
Published Print	56 years, 5 months ago (March 15, 1969)

Funders 0

None

BibTeX

@article{McDonald_1969, title={Examination of the Adequacy of the 12–6 Potential for Liquid Argon by Means of Monte Carlo Calculations}, volume={50}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1671381}, DOI={10.1063/1.1671381}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={McDonald, I. R. and Singer, K.}, year={1969}, month=mar, pages={2308–2315} }

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