The adsorption of a mixture of particles with non-additive interactions: a Monte Carlo study

Abstract

The adsorption of binary mixtures with non-additive lateral interactions has been studied through grand canonical Monte Carlo simulations in the framework of the lattice-gas model. The traditional assumption of additive lateral interactions is replaced with a more general one including non-pairwise interactions. 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. The process has been monitored through the adsorption isotherms and the differential heats of adsorption. Different combinations of both inter- and intra-species interactions have been considered in the analysis. Interesting behaviors were observed and discussed in terms of the low temperature phases formed in the system.

Phase diversity in an adsorption model of an additive binary gas mixture for all sets of lateral interactions

“…For this reason, simplified models are constructed and studied in order to find some general regularities of the thermodynamic behavior of adsorption systems. [4][5][6][7][8][9] A significant success in the study of adsorption of binary gases was achieved by the Ramirez-Pastor scientific group. 5,7,[9][10][11][12][13] Despite the simplicity of the adsorption models in these papers, the authors obtained very interesting results on the effect of lateral interactions between molecules, geometry and surface heterogeneities on the phase behavior of the adsorption system, also percolation effects in the adsorption of gas mixtures.…”

Adsorption model of non-additive binary gas mixture on square lattice: attraction between molecules of different types

“…Чаще всего при построении модели адсорбционного слоя используется один из вариантов модели решеточного газа, который изучается обычно методами Монте-Карло, трансфер матрицы, ренормгруппы, кластерными методами и т.д. [3][4][5][6][7][8][9].…”