Lattice-gas model of nonadditive interacting particles on nanotube bundles

PINTO O. A; P.M. PASINETTI; A. J. RAMIREZ-PASTOR; F. NIETO

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Año: 2011 vol. 136 p. 1 - 8

0021-9606

In the present paper, the adsorption thermodynamics of a lattice-gas model which mimics ananoporous environment is studied by considering nonadditive interactions between the adsorbed particles. It is assumed that the energy linking a certain atom with any of its nearest neighbors strongly depends on the state of occupancy in the first coordination sphere of such an adatom. By means of Monte Carlo (MC) simulations in the grand canonical ensemble, adsorption isotherms and differential heats of adsorption were calculated. Their striking behaviors were analyzed and discussed in terms of the low temperature phases formed in the system. Finally, the results obtained from MC simulations were compared with the corresponding ones from Bragg–Williams approximation.