TY - JOUR

T1 - A test-site method for the evaluation of the lattice-gas pressure in monte carlo simulations

AU - Oates, W. A.

AU - Murch, G. E.

AU - Lim, S. H.

N1 - Funding Information:
ACKNOWLEDGWNT We wish to thank the Australian Research Council for its support of this project.

PY - 1990/3

Y1 - 1990/3

N2 - A new method for the evaluation of the lattice-gas pressure from Monte Carlo simulations is proposed and is illustrated for a square lattice with nearest-neighbour interactions. The method involves the determination of the derivative of the partition function with respect to the change in the total number of sites by using the removal or addition of a test site. Estimates of the lattice gas pressure by this test-site approach are compared with those obtained from the exact solution (for the halffilled lattice), the thermodynamic integration method, and the method of Meirovitch which involves the calculation of the pressure from the integral entropy. Both above and below the critical temperature the new method is found to work very well. It has the advantage of speed over the other methods and is, therefore, the most suitable for use in phase equilibrium calculations.

AB - A new method for the evaluation of the lattice-gas pressure from Monte Carlo simulations is proposed and is illustrated for a square lattice with nearest-neighbour interactions. The method involves the determination of the derivative of the partition function with respect to the change in the total number of sites by using the removal or addition of a test site. Estimates of the lattice gas pressure by this test-site approach are compared with those obtained from the exact solution (for the halffilled lattice), the thermodynamic integration method, and the method of Meirovitch which involves the calculation of the pressure from the integral entropy. Both above and below the critical temperature the new method is found to work very well. It has the advantage of speed over the other methods and is, therefore, the most suitable for use in phase equilibrium calculations.

UR - http://www.scopus.com/inward/record.url?scp=0025399831&partnerID=8YFLogxK

U2 - 10.1080/13642819008208638

DO - 10.1080/13642819008208638

M3 - Article

AN - SCOPUS:0025399831

VL - 61

SP - 337

EP - 346

JO - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

JF - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

SN - 1364-2812

IS - 3

ER -