F. O. Sanchez-Varretti

Adsorption of binary mixtures on two-dimensional surfaces: theory and Monte Carlo simulations

The adsorption of binary mixtures on square lattices is studied by combining theoretical modeling and Monte Carlo (MC) simulations in grand canonical ensemble. The adsorption thermodynamics is analyzed through the total and partial isotherms. Two theoretical models have been used in the present study: (i) the first, which we called cluster approximation (CA), is based on exact calculations of configurations on finite cells. An efficient algorithm allows us to calculate the detailed structure of the configuration space for

A simple model for studying multilayer adsorption of noninteracting polyatomic species on homogeneous and heterogeneous surfaces.

m = l \times l

Adsorption of laterally interacting gas mixtures on homogeneous surfaces

m=l×l cells; and (ii) the second is a generalization of the classical quasi-chemical approximation (QCA) in which the adsorbate is a binary mixture of species

Percolation of binary mixtures adsorbed on square lattices

a

Modeling multilayer adsorption of interacting polyatomic species on heterogeneous surfaces

a and