Molecular dynamics calculations of the hard-sphere equation of state

Journal Article · Tue May 01 04:00:00 EDT 1984 · J. Stat. Phys.; (United States)

DOI:https://doi.org/10.1007/BF01014387· OSTI ID:6651112

Erpenbeck, J J; Wood, W W

The equation of state of the hard-sphere fluid is studied by a Monte Carlo-molecular dynamics method for volumes ranging from 25 V/sub 0/ to 1.6V/sub 0/, where V/sub 0/ is the close-packed volume, and for systems sizes from 108 to 4000 particles. The N dependence of the equation of state is compared to the theoretical dependence given by Salsburg for the NPT ensemble, after correction for the ensemble difference, in order to obtain estimates for the thermodynamic limit. The observed values of the pressure are compared with both the (3/2) and the (2/3) Pade approximants to the virial series, using Kratky's value for the fifth virial coefficient B/sub 5/ and choosing B/sub 6/ and B/sub 7/ to obtain a least-squares fit. The resulting values of B/sub 6/ and B/sub 7/ lie within the uncertainties of the Ree-Hoover-Kratky Monte Carlo estimates for these virial coefficients. The values of B/sub 8/, B/sub 9/, and B/sub 10/ predicted by our optimal (3/2) approximant are also reported. Finally, the Monte Carlo-molecular dynamics equation of state is compared with a number of analytic number of analytic expressions for the hard-sphere equation of state.

• Research Organization: Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6651112
• Journal Information: J. Stat. Phys.; (United States), Journal Name: J. Stat. Phys.; (United States) Vol. 35:2; ISSN JSTPB
• Country of Publication: United States
• Language: English

Related Subjects

640420* -- Fluid Physics-- Properties & Structure of Fluids-- (-1987)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
EQUATIONS
EQUATIONS OF STATE
FLUIDS
HARD-SPHERE MODEL
MONTE CARLO METHOD