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Thermodynamic pressures for hard spheres and closed-virial equation-of-state.
MedLine Citation:
PMID:  20192307     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
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.
Authors:
Marcus N Bannerman; Leo Lue; Leslie V Woodcock
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  132     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2010 Feb 
Date Detail:
Created Date:  2010-03-02     Completed Date:  2010-05-26     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  084507     Citation Subset:  -    
Affiliation:
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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