DOI: 10.1063/1.1701695. Machine Calculation of Thermodynamic Properties of a Simple Fluid at Supercritical Temperatures

Machine Calculation of Thermodynamic Properties of a Simple Fluid at Supercritical Temperatures

10.1063/1.1701695

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A Monte Carlo method for the evaluation of equilibrium thermodynamic properties of a system of interacting particles is described. The classical configurational partition function at a given density is calculated from the estimated value of the weight function γ(Φ), up to a factor that is independent of temperature; γ(Φ)dΦ is the fraction of all accessible configurations of N particles confined to a fixed volume for which the total potential energy has a value between Φ and Φ+dΦ. The weight function is found to vary approximately as (Φ—Φ0)n, where Φ0 and n are constants; n increases roughly linearly with density. The method is applied to the calculation of thermodynamic properties of gaseous argon at four densities in the temperature range between −100° and 150°C. A Lennard-Jones potential function is used and though the agreement with experiment is good there is evidence of inadequacy in the Leonnard-Jones model. All calculations are made for N=32.

Bibliography

McDonald, I. R., & Singer, K. (1967). Machine Calculation of Thermodynamic Properties of a Simple Fluid at Supercritical Temperatures. The Journal of Chemical Physics, 47(11), 4766â4772.

Authors 2

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

References 22 Referenced 102

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10.1063/1.1743956 / J. Chem. Phys. (1957)
{'key': '2024020903090364700_r4'}
10.1039/tf9635901535 / Trans. Faraday Soc. (1963)
{'key': '2024020903090364700_r6'}
10.1063/1.1696056 / J. Chem. Phys. (1965)
10.1063/1.1696904 / J. Chem. Phys. (1965)
10.1063/1.1696700 / J. Chem. Phys. (1965)
10.1016/0031-9163(66)91028-6 / Phys. Letters (1966)
10.1039/tf9666203039 / Trans. Faraday Soc. (1966)
10.1063/1.1743822 / J. Chem. Phys. (1957)
10.1007/BF02824239 / Nuovo Cimento (1958)
10.1103/PhysRevLett.16.1077 / Phys. Rev. Letters (1966)
10.1103/PhysRev.159.98 / Phys. Rev. (1967)
{'key': '2024020903090364700_r15a'}
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10.1016/S0031-8914(58)80093-2 / Physica (1958)
{'key': '2024020903090364700_r18', 'first-page': '40', 'volume': '11', 'year': '1967', 'journal-title': 'Discussions Faraday Soc.'} / Discussions Faraday Soc. (1967)
{'key': '2024020903090364700_r19'}
{'key': '2024020903090364700_r20'}
{'key': '2024020903090364700_r20a'}

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:57 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 10:16 p.m.)
Indexed	2 months, 1 week ago (June 9, 2025, 3:47 a.m.)
Issued	57 years, 8 months ago (Dec. 1, 1967)
Published	57 years, 8 months ago (Dec. 1, 1967)
Published Print	57 years, 8 months ago (Dec. 1, 1967)

Funders 0

None

BibTeX

@article{McDonald_1967, title={Machine Calculation of Thermodynamic Properties of a Simple Fluid at Supercritical Temperatures}, volume={47}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1701695}, DOI={10.1063/1.1701695}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={McDonald, I. R. and Singer, K.}, year={1967}, month=dec, pages={4766–4772} }

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