Tracer diffusion of dimers on correlated heterogeneous surfaces

The diffusion of a single dimer adsorbed on highly correlated heterogeneous substrates is studied through Monte Carlo simulations. The topography has been characterized by patches of weak and strong adsorbing sites, arranged in a chessboard-like ordered structure. The time behavior of the mean-square displacement of the dimer is analyzed for different temperatures and patch size. Based on this analysis, a possible method for the characterization of the correlated heterogeneous topography from dimer diffusion measurements is discussed.     

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 \(m = l \times l \) 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 \(a\) and \(b\) . Adsorbate–adsorbate lateral interactions are incorporated in the context of the two mentioned approximations. Results from CA and QCA are compared with MC simulations. Close agreement between simulated and theoretical data supports the validity of the theoretical models to describe the adsorption of mixed gases on two-dimensional surfaces.     

Percolation of polyatomic species on a square lattice

In this paper, the percolation of (a) linear segments of size k and(b) k-mers of different structures and forms deposited on a square lattice have been studied. In the latter case, site and bond percolation have been examined. The analysis of results obtained by using finite size scaling theory is performed in order to test the universality of the problem by determining the numerical values of the critical exponents of the phase transition occurring in the system. It is also determined that the percolation threshold exhibits a exponentially decreasing function when it is plotted as a function of the k-mer size. The characteristic parameters of that function are dependent not only on the form and structure of the k-mers but also on the properties of the lattice where they are deposited.Received: 3 September 2003, Published online: 23 December 2003PACS: 64.60.Ak Renormalization-group, fractal, and percolation studies of phase transitions - 68.35.Rh Phase transitions and critical phenomena - 68.35.Fx Diffusion; interface formation     

Configurational entropy of interacting particles adsorbed on one-dimensional channels arranged in a triangular structure

The configurational entropy of interacting particles adsorbed on one-dimensional channels arranged in a triangular cross-sectional structure is studied by combining Monte Carlo simulation and thermodynamic integration method. Three different energies have been considered in the adsorption process: (1) epsilono, constant interaction energy between a monomer and an adsorption site; (2) wL, interaction energy between nearest-neighbor particles adsorbed along a single channel, and (3) wT, interaction energy between particles adsorbed across nearest-neighbor channels. Special attention is devoted to the case of repulsive transversal interactions (wT>0), for which a rich variety of ordered phases are observed in the adlayer, depending on the value of the parameters kBT/wT (being kB the Boltzmann constant) and wL/wT. The influence of each ordered structure on the configurational entropy of the adlayer has been analyzed and discussed in the context of the lattice-gas model.     

Scaling behavior of adsorption on patchwise bivariate surfaces revisited

The adsorption of gases on patchwise heterogeneous bivariate surfaces is studied. These surfaces are characterized by a collection of strong and weak adsorbing patches with a typical length scale l. Different forms and spatial arrangements of these patches determine different topographies characterized by an effective length, l(eff) = sigmal, where sigma takes values from 1 to 4 for the different topographies considered here. Previous studies showed that the mean square deviation between isotherms corresponding to different values of l(eff) scaled as a power law with exponent alpha, without providing any physical interpretation of such behavior. In the present work, we introduce a different scaling function, chi(l), which is shown to be twice the difference in free energy per site between a reference isotherm and the given isotherm, at half coverage. With this function the scaling behavior and the value of the scaling exponent alpha are determined over the whole range of interparticles interaction energy and adsorptive energy, and for different temperatures, through Monte Carlo simulations. The results are similar to those obtained in previous studies, with a value of alpha which is half the one obtained before due to the different definition of the scaling function, but the present analysis provides a full understanding of the scaling behavior based on the physical significance of the scaling function and the scaling exponent.