| Thermodynamic pressures for hard spheres and closed-virial equation-of-state. | |
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MedLine Citation:
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PMID: 20192307 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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Hard-sphere molecular dynamics (MD) simulation results, with six-figure accuracy in the thermodynamic equilibrium pressure, are reported and used to test a closed-virial equation-of-state. This latest equation, with no adjustable parameters except known virial coefficients, is comparable in accuracy both to Pad? approximants, and to numerical parameterizations of MD data. There is no evidence of nonconvergence at stable fluid densities. The virial pressure begins to deviate significantly from the thermodynamic fluid pressure at or near the freezing density, suggesting that the passage from stable fluid to metastable fluid is associated with a higher-order phase transition; an observation consistent with some previous experimental results. Revised parameters for the crystal equation-of-state [R. J. Speedy, J. Phys.: Condens. Matter 10, 4387 (1998)] are also reported. |
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Authors:
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Marcus N Bannerman; Leo Lue; Leslie V Woodcock |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 132 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2010 Feb |
Date Detail:
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Created Date: 2010-03-02 Completed Date: 2010-05-26 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 084507 Citation Subset: - |
Affiliation:
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School of Chemical Engineering and Analytical Science, The University of Manchester, P.O. Box 88, Sackville Street, Manchester M60 1QD, United Kingdom. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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