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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 of binary mixtures on two-dimensional triangular lattices
(Elsevier Science, 2020-11)
The adsorption of interacting binary mixtures on triangular lattices is studied by combining theory and Monte Carlo (MC) simulations. Two theoretical approximations are used in the present work: (i) the cluster approximation ...
Multisite-occupancy adsorption and surface diffusion of linear adsorbates in low dimensions: Rigurous results for a lattice gas model
(American Chemical Society, 2000-05)
The rigorous statistical thermodynamics of interacting linear adsorbates (k-mers) on a discrete onedimensional space is presented in the lattice gas approximation. The coverage and temperature dependence of the Helmholtz ...
Lattice-gas model of nonadditive interacting particles on nanotubes bundles
(American Institute of Physics, 2011-02-08)
In the present paper, the adsorption thermodynamics of a lattice-gas model which mimics a nanoporous environment is studied by considering nonadditive interactions between the adsorbed particles. It is assumed that the ...
Lattice-gas Monte Carlo study of sI clathrate hydrates of ethylene: Stability analysis and cell distortion
(Elsevier Science, 2020-10-15)
In this paper, a two-dimensional lattice-gas model is applied to study the stability and lattice distortion of sI clathrate hydrates of ethylene. Two levels of approximation are considered for the lateral interactions ...
Electrosorption of a repulsive binary mixture on modified electrodes
(Elsevier Science, 2020-05)
Standard Monte Carlo simulation was used in the Grand Canonical Ensemble to study the electrosorption of a repulsive binary mixture on a modified electrode surface, to identify and analyze the individual contribution of ...
Configurational entropy of adsorbed particles on two-dimensional heterogeneous surfaces
(Elsevier Science, 2003-10-15)
The configurational entropy of repulsive interacting particles adsorbed on heterogeneous surfaces is studied by combining Monte Carlo simulation and thermodynamic integration method. The substrate is represented by a ...
Electrosorption of a modified electrode in the vicinity of phase transition: A Monte Carlo study
(Elsevier Science, 2018-03)
We present a Monte Carlo study for the electrosorption of an electroactive species on a modified electrode. The surface of the electrode is modified by the irreversible adsorption of a non-electroactive species which is ...
Additional constraints in adsorption-desorption kinetics
(American Physical Society, 2009-02)
In this work, the adsorption-desorption kinetic in the framework of the lattice gas model is analyzed. The transition probabilities are written as an expansion of the occupation configurations. Due to that, the detail ...
Adsorption of interacting monomers on spanning clusters of polyatomic species
(Elsevier Science, 2009-10-15)
The adsorption-desorption process occurring on heterogeneous surfaces is studied by considering a special case where a fractal is used as adsorbent. The fractal surface is the spanning cluster corresponding to the random ...