Adsorption of binary mixtures with non-additive interactions: simulations and theoretical approximations

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

Bariloche

Congreso; 98º Reunión Nacional de Física; 2013

AFA

In the present work, the adsorption thermodynamics of binary mixtures has been studied by mean of Grand Canonical Monte Carlo simulations in the framework of a lattice gas model. Total and partial isotherms as well as diferential heat of adsorption corresponding to each species have been calculated. We consider non-additive lateral interactions between particles, where the bonding energy of any atom is strongly dependent on the occupational state of the rst coordination sphere. An interesting behavior has been observed and analyzed in terms of the low temperature ordered phases appearing in the system. Finally, the quasichemical approximation was derived for the system, and the results compared with those obtained from simulation.