Petit and grand ensemble Monte Carlo calculations of the thermodynamics of the lattice gas

Journal Article · Wed Nov 01 00:00:00 EST 1978 · J. Comput. Phys.; (United States)

DOI:https://doi.org/10.1016/0021-9991(78)90154-7· OSTI ID:6504116

Murch, G E; Thorn, R J

A direct Monte Carlo method for estimating the chemical potential in the petit canonical ensemble was applied to the simple cubic Ising-like lattice gas. The method is based on a simple relationship between the chemical potential and the potential energy distribution in a lattice gas at equilibrium as derived independently by Widom, and Jackson and Klein. Results are presented here for the chemical potential at various compositions and temperatures above and below the zero field ferromagnetic and antiferromagnetic critical points. The same lattice gas model was reconstructed in the form of a restricted grand canonical ensemble and results at several temperatures were compared with those from the petit canonical ensemble. The agreement was excellent in these cases.

• Research Organization: Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
• OSTI ID: 6504116
• Journal Information: J. Comput. Phys.; (United States), Vol. 29:2
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ISING MODEL
MONTE CARLO METHOD
ANTIFERROMAGNETISM
CURIE POINT
FERROMAGNETISM
NUMERICAL SOLUTION
POTENTIAL ENERGY
THERMODYNAMIC ACTIVITY
CRYSTAL MODELS
ENERGY
MAGNETISM
MATHEMATICAL MODELS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
TRANSITION TEMPERATURE
657007* - Electricity & Magnetism- (-1987)