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Semiempirical model for adsorption of polyatomics
(American Chemical Society, 2006-03-04)
Multisite-occupancy adsorption is described by using a new formalism based on the occupation balance approximation (Romá, F.; Ramirez-Pastor, A. J.; Riccardo, J. L. J. Chem. Phys. 2001, 114, 10932). In this framework, the ...
Generalized statistical description of adsorption of polyatomics
(Elsevier Science, 2005-12)
Multisite-occupancy adsorption is described as a fractional statistic problem, based on Haldane’s statistics. Site exclusion is characterized by a statistical exclusion parameter, g, which relates to the molecular size and ...
Configurational entropy in generalized lattice-gas models
(World Scientific, 2009-09)
In this review, we present our recent results concerning accurate calculations of configurational entropy in generalized lattice-gas models. The calculations are based on the use of the thermodynamic integration method. ...
Adsorption preference reversal phenomenon from multisite-occupancy theory for two-dimensional lattices
(Elsevier Science, 2014-07)
The statistical thermodynamics of polyatomic species mixtures adsorbed on two-dimensional substrates was developed on a generalization in the spirit of the lattice-gas model and the classical Guggenheim-DiMarzio approximation. ...
Dependence of the percolation threshold on the size of the percolating species
(Elsevier Science, 2003-09-01)
Site and bond percolation of k-mers of different structures and forms deposited on 2-D regular lattices is studied. In addition, the percolation threshold for percolating k-mers on a Bethe lattice is analytically obtained. ...
Adsorption of dimers on heterogeneous surfaces: Scaling behavior for the adsorption isotherms
(Elsevier Science, 2002-08-15)
The localized monolayer adsorption of homonuclear dimers on heterogeneous surfaces with simple topographies is analyzed by combining theoretical modeling and Monte Carlo (MC) simulations. The heterogeneous surfaces are ...
Multisite Occupancy Adsorption: Comparative Study of New Different Analytical Approaches
(American Chemical Society, 2003-07)
The adsorption of dimers on honeycomb, square, and triangular lattices is studied by combining theoretical modeling and Monte Carlo simulations in canonical and grand canonical ensembles. The adsorption thermodynamics is ...
Phase behavior of attractive k-mers on two-dimensional lattices: a study from quasi-chemical approximation
(Springer, 2013-01)
The phase behavior of attractive linear rigid k-mers on two-dimensional lattices was studied by theoretical and simulation calculations in the framework of the lattice-gas model. Combining (i) the analytical expression for ...
New Isotherm for Multisite Occupancy Adsorption of Long, Straight Rigid Rods
(American Chemical Society, 2011-03-03)
The adsorption of long, straight rigid rods of length k (k-mers) on 2D lattices is described by using a new theoretical approach based on a generalization of the classical Guggenheim−DiMarzio approximation. In this scheme, ...
Multilayer adsorption with multisite occupancy: An improved isotherm for surface characterization
(American Chemical Society, 2002-02-22)
In this work, an improved solution for multilayer adsorption of linear species is presented. The particular case of multilayer dimer adsorption is dealt with in detail, and a new adsorption isotherm is obtained for ...