Computer simulations of a continuum system of molecules with a hard-core interaction in the grand canonical ensemble

Journal Article · Mon Jun 15 04:00:00 UTC 1981 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.441098· OSTI ID:6404201

Lee, Y S; Chae, D G; Ree, T; Ree, F H

A method to simulate a semi-infinite continuum system in the grand canonical ensemble is proposed. It uses a Monte Carlo method to evaluate the largest eignvalue of the Kramers--Wannier matrix. For a two-dimensional system of parallel hard squares the pressure and the density computed from the proposed grand-canonical-ensemble method show satisfactory agreement with the corresponding canonical-ensemble calculations at densities below 72% of the close-packed density. An approximate method for high-density calculations is proposed.

• Research Organization: Korea Advanced Institute of Science, Seoul, Korea
• OSTI ID: 6404201
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 74:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

657006* -- Theoretical Physics-- Statistical Physics & Thermodynamics-- (-1987)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
COMPUTERIZED SIMULATION
DENSITY
INTERMOLECULAR FORCES
MECHANICS
MOLECULES
MONTE CARLO METHOD
PHYSICAL PROPERTIES
SIMULATION
STATISTICAL MECHANICS