DOI: 10.1139/v77-418. A critical evaluation of Lennard–Jones and Stockmayer potential parameters and of some correlation methods

A critical evaluation of Lennard–Jones and Stockmayer potential parameters and of some correlation methods

10.1139/v77-418

Crossref journal-article

Canadian Science Publishing

Canadian Journal of Chemistry (155)

Abstract

Published values for the potential parameters σ and ε/k of the Lennard–Jones (12–6) and Stockmayer (12–6–3) potentials as based on viscosity measurements are reviewed, with particular reference to the problem of indeterminacy inherent to such calculations. A number of correlation techniques, calibrated on viscosity-based potential parameters, are critically reviewed; where possible, priority rules for the use of these correlations have been developed. In addition, several other criteria (i.e. not based on viscosity data) for the acceptance or rejection of σ and ε/k parameter values are also discussed. Upon application of the various criteria and priority rules it has been possible to give recommended σ and ε/k parameter values for 75 molecules.

Bibliography

Mourits, F. M., & Rummens, F. H. A. (1977). A critical evaluation of LennardâJones and Stockmayer potential parameters and of some correlation methods. Canadian Journal of Chemistry, 55(16), 3007â3020.

Authors 2

Frank M. Mourits (first)
Frans H. A. Rummens (additional)

References 0 Referenced 312

None

Dates

Type	When
Created	19 years, 3 months ago (May 8, 2006, 10:27 a.m.)
Deposited	1 month, 2 weeks ago (July 2, 2025, 3:01 p.m.)
Indexed	7 hours, 23 minutes ago (Aug. 22, 2025, 12:47 a.m.)
Issued	48 years ago (Aug. 15, 1977)
Published	48 years ago (Aug. 15, 1977)
Published Print	48 years ago (Aug. 15, 1977)

Funders 0

None

BibTeX

@article{Mourits_1977, title={A critical evaluation of Lennard–Jones and Stockmayer potential parameters and of some correlation methods}, volume={55}, ISSN={1480-3291}, url={http://dx.doi.org/10.1139/v77-418}, DOI={10.1139/v77-418}, number={16}, journal={Canadian Journal of Chemistry}, publisher={Canadian Science Publishing}, author={Mourits, Frank M. and Rummens, Frans H. A.}, year={1977}, month=aug, pages={3007–3020} }

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  "abstract": "<jats:p> Published values for the potential parameters \u03c3 and \u03b5/k of the Lennard\u2013Jones (12\u20136) and Stockmayer (12\u20136\u20133) potentials as based on viscosity measurements are reviewed, with particular reference to the problem of indeterminacy inherent to such calculations. A number of correlation techniques, calibrated on viscosity-based potential parameters, are critically reviewed; where possible, priority rules for the use of these correlations have been developed. In addition, several other criteria (i.e. not based on viscosity data) for the acceptance or rejection of \u03c3 and \u03b5/k parameter values are also discussed. Upon application of the various criteria and priority rules it has been possible to give recommended \u03c3 and \u03b5/k parameter values for 75 molecules. </jats:p>",
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