Statistical thermodynamics and transport of linear adsorbates

Ramírez-Pastor, A. J.; Eggarter, T. P.; Pereyra, V.; Riccardo, J. L.

doi:10.1103/physrevb.59.11027

Cited by 85 publications

(124 citation statements)

References 44 publications

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“…The difference is that we here evaluate the system's properties with the Monte Carlo (MC) simulation technique. MC simulations of the lattice gas models have been employed in studying a variety of adsorption and diffusion problems [1,2,8,9,10]. Our method is discussed in Section II along with a test of its sensitivity to the assumption of periodic boundary conditions.…”

Section: Introductionmentioning

confidence: 99%

Lattice-gas Monte Carlo study of adsorption in pores

et al. 2004

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A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) "axial" sites and surrounding "cylindrical shell" sites, in the ratio 1:7. The adsorption isotherms are calculated in either the grand canonical or canonical ensembles. At low temperature, there occur quasi-transitions that would be genuine thermodynamic transitions in mean-field theory. Comparisons between the exact and mean-field theory results for the heat capacity and adsorption isotherms are provided.

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Section: Introductionmentioning

confidence: 99%

Lattice-gas Monte Carlo study of adsorption in pores

et al. 2004

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“…Then, taking the slope of each curve for very large times, provided that normal diffusion is present, from the intercept, one gets the value of D J and D T [35,36].…”

Section: The Tracer and Jump Diffusion Coefficientsmentioning

confidence: 99%

Effect of particle-hole symmetry on the behavior of tracer and jump diffusion coefficients

et al. 2013

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This paper analyzes the effect of particle-hole symmetry on the behavior of the tracer diffusion coefficient as well as the jump diffusion coefficient. The coefficients are obtained by performing a random walk of individual atoms in a two-dimensional square lattice at monolayer, using the n-fold way Monte Carlo simulation. Different hopping mechanisms have been introduced to study the effect of particle-hole symmetry. For hopping kinetics where the initial-state interactions are involved, the diffusion coefficient at high coverage falls several orders of magnitude due to the effect of particle-hole symmetry. For hopping kinetics where the final-state interactions are present, the effect is the opposite. For those involving both initial-and final-state interactions, like the so-called interaction kinetics, the effect of particle-hole symmetry is also discussed. This effect seems to be critical for repulsive lateral interactions, for which the behavior of the diffusion coefficients is modified by introducing the particle-hole symmetry condition.

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“…Works devoted to the study of k-mers can be divided into two groups according to the shape of the molecule (flexibility), the first group is works devoted to the study of flexible k-mers [48][49][50][51], the second group is works studying the adsorption properties of rigid linear k-mers (rigid rods) [49,51,52]. Theoretical analysis of a multisite adsorption of linear molecules in the general case is rather complicated, and the exact solution for k-mers found only in the simplest one-dimensional case [52,53]. In these studies were obtained exact expressions for the free energy per active site as a function of temperature and surface coverage.…”

Section: The Models Of Dimer and K-mer Adsorptionmentioning

confidence: 99%

“…In this case, the most interesting is the dependence of the diffusion coefficient on the k-mer length and the surface coverage. Thus, with increasing size of the molecule the diffusion coefficient for noninteracting or attracting k-mers increases too, as in the case of repulsive interactions, the diffusion coefficient can either decrease or increase with the molecule length increasing, depending on the degree of coverage [52][53][54]. For more complex cases for the two-dimensional systems only approximate analytical expressions were obtained.…”

Section: The Models Of Dimer and K-mer Adsorptionmentioning

confidence: 99%

“…The most well-known analytical approximation is: 1) the theory of Flory-Huggins [48,[55][56][57][58], which is a generalization of the theory of binary solutions of polymer molecules in a monomolecular solvent for the twodimensional case. The fact that in the framework of lattice gas model the problem of k-mer adsorption on homogeneous surfaces is isomorphic to the problem of binary solutions of polymer in a monomolecular solvent, 2) Guggenheim-DiMarzio approximation [59,60], which is based on calculating the number of possible ways of packaging rigid k-mers on lattices with different coordination numbers 3) the approximation based on the extension of the exact solution for a one-dimensional case [52,53] to higher dimensions [49,61], 4) well known quasichemical approximation [62] and mean-field approximation [63], 5) fractional statistical theory (FSTA) for the adsorption of polyatomic molecules, based on Holdan statistics [64], 6) semi-empirical model [61,65], etc. Unfortunately, none of these approximations is universal, and each shows quite good results, depending on the parameters of the model -a flexible or rigid k-mer, the length of k-mer, the presence or absence of lateral interactions between adsorbed molecules, etc.…”

Section: The Models Of Dimer and K-mer Adsorptionmentioning

confidence: 99%

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