DOI: 10.1063/1.1681303. Surface structure and surface tension: Perturbation theory and Monte Carlo calculation

Surface structure and surface tension: Perturbation theory and Monte Carlo calculation

10.1063/1.1681303

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A Monte Carlo computation of the surface structure and surface tension of a liquid with molecules interacting according to the Lennard-Jones 12–6 potential is described. The computation demonstrates the presence of a well-developed layer structure at the surface extending to a depth of about eight molecular layers. The calculated surface tension agrees well with that predicted by Toxvaerd's extension of the Barker-Henderson perturbation theory to nonuniform fluids. The latter theory also predicts well the averaged behavior of the surface density profile (though not the development of the layered structure). This theory is used with accurate pair and triplet potentials to calculate values of the surface tension of liquid argon that agree quantitatively with experiment over a wide range of temperatures.

Bibliography

Lee, J. K., Barker, J. A., & Pound, G. M. (1974). Surface structure and surface tension: Perturbation theory and Monte Carlo calculation. The Journal of Chemical Physics, 60(5), 1976â1980.

Authors 3

Jong K. Lee (first)
J. A. Barker (additional)
G. M. Pound (additional)

References 20 Referenced 205

10.1063/1.1676556 / J. Chem. Phys. (1971)
10.1063/1.1701689 / J. Chem. Phys. (1967)
10.1063/1.1672048 / J. Chem. Phys. (1969)
10.1080/00268977100101821 / Mol. Phys. (1971)
10.1063/1.1747248 / J. Chem. Phys. (1949)
{'key': '2024020911333247300_r6', 'first-page': '311', 'volume': '56', 'year': '1952', 'journal-title': 'Z. Electrochem.'} / Z. Electrochem. (1952)
{'key': '2024020911333247300_r7'}
{'key': '2024020911333247300_r8'}
10.1103/PhysRev.184.151 / Phys. Rev. (1969)
10.1080/00268976900101451 / Mol. Phys. (1969)
{'key': '2024020911333247300_r11'}
{'key': '2024020911333247300_r12', 'first-page': '99', 'volume': '47', 'year': '1969', 'journal-title': 'Can. J. Phys.'} / Can. J. Phys. (1969)
10.1063/1.1724033 / J. Chem. Phys. (1945)
10.1088/0370-1328/72/5/321 / Proc. Phys. Soc. (London) (1958)
10.1039/f19736900694 / J. Chem. Soc. Faraday Trans. I (1973)
10.1103/PhysRevLett.19.64 / Phys. Rev. Lett. (1967)
10.1103/PhysRevLett.20.248 / Phys. Rev. Lett. (1968)
10.1063/1.1677376 / J. Chem. Phys. (1972)
10.1088/0022-3719/4/16/009 / J. Phys. C (1971)
10.1080/00268977300101401 / Mol. Phys. (1973)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 4:10 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:29 a.m.)
Indexed	5 days, 11 hours ago (Aug. 19, 2025, 6:31 a.m.)
Issued	51 years, 5 months ago (March 1, 1974)
Published	51 years, 5 months ago (March 1, 1974)
Published Print	51 years, 5 months ago (March 1, 1974)

Funders 0

None

BibTeX

@article{Lee_1974, title={Surface structure and surface tension: Perturbation theory and Monte Carlo calculation}, volume={60}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1681303}, DOI={10.1063/1.1681303}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lee, Jong K. and Barker, J. A. and Pound, G. M.}, year={1974}, month=mar, pages={1976–1980} }

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