Lattice-gas Monte Carlo study of adsorption in pores

RALUCA A. TRASCA; MERCEDES CALBI; MILTON W. COLE; JOSE L. RICCARDO

PHYSICAL REVIEW E - STATISTICAL PHYSICS, PLASMAS, FLUIDS AND RELATED INTERDISCIPLINARY TOPICS

American Physical Society

Año: 2004 vol. 69 p. 116051 - 116056

1063-651X

A lattice-gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of sites: ~a line of! ‘‘axial’’ sites and surrounding ‘‘cylindrical shell’’ sites, in the ratio 1:7. The adsorption isotherms are calculated in either the grand canonical or canonical ensembles. At low temperature, there occur quasitransitions that would be genuine thermodynamic transitions in mean-field theory. Comparisons between the Monte Carlo and mean-field theory results for the heat capacity and adsorption isotherms are provided.