Wa. Steele et Mj. Bojan, SIMULATION STUDIES OF SORPTION IN MODEL CYLINDRICAL MICROPORES, Advances in colloid and interface science, 77, 1998, pp. 153-178
Simulations of the thermodynamic properties of simple gases in straigh
t-walled cylindrical micropores are discussed. To begin, various model
s used for the gas atom/pore wall interaction energy are presented. Th
ese include the hard-wall cylinder, the interaction in a completely sm
ooth but attractive/repulsive cylinder that is obtained by integrating
over Lennard-Jones sitewise interactions, and those generated by summ
ing over Lennard-Jones atoms in the solid surrounding the cylinder. Si
mulations of such systems are described, particularly those carried ou
t using the Grand Canonical Monte Carlo algorithm since these yield so
rption isotherms as well as energies. The isotherms generally show con
densation/evaporation vertical steps and, for reasonable starting cond
itions, hysteresis loops. The variations in these characteristic parts
of the isotherms with temperature, pore diameter and gas/pore wall in
teraction strength and heterogeneity will be discussed. (C) 1998 Elsev
ier Science B.V. All rights reserved.