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 Padé 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.
Skip Nav Destination
Article navigation
28 February 2010
Research Article|
February 23 2010
Thermodynamic pressures for hard spheres and closed-virial equation-of-state
Marcus N. Bannerman;
Marcus N. Bannerman
1School of Chemical Engineering and Analytical Science,
The University of Manchester
, P.O. Box 88, Sackville Street, Manchester M60 1QD, United Kingdom
Search for other works by this author on:
Leo Lue;
Leo Lue
a)
1School of Chemical Engineering and Analytical Science,
The University of Manchester
, P.O. Box 88, Sackville Street, Manchester M60 1QD, United Kingdom
Search for other works by this author on:
Leslie V. Woodcock
Leslie V. Woodcock
b)
1School of Chemical Engineering and Analytical Science,
The University of Manchester
, P.O. Box 88, Sackville Street, Manchester M60 1QD, United Kingdom
2Colburn Laboratory,
University of Delaware
, Newark, Delaware 19716, USA
Search for other works by this author on:
a)
Electronic mail: [email protected].
b)
Electronic mail: [email protected].
J. Chem. Phys. 132, 084507 (2010)
Article history
Received:
January 14 2010
Accepted:
February 02 2010
Citation
Marcus N. Bannerman, Leo Lue, Leslie V. Woodcock; Thermodynamic pressures for hard spheres and closed-virial equation-of-state. J. Chem. Phys. 28 February 2010; 132 (8): 084507. https://doi.org/10.1063/1.3328823
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
An EOS for the Lennard-Jones fluid: A virial expansion approach
AIP Advances (December 2019)
Nonconvergence of the Ehrenfest thought experiment
American Journal of Physics (August 2009)
Interplay of cation ordering and thermoelastic properties of spinel structure MgGa2O4
J. Appl. Phys. (August 2018)
Theoretical study of Sutherland fluids with long-range, short-range, and highly short-range potential parameters
J. Chem. Phys. (February 2008)
Retardation time spectra computed from complex compliance functions
J. Chem. Phys. (September 2008)