Abstract

RAMIREZ, Alejandro; CASTANEDA, John Jairo  and  PABON, Elizabeth. Study of the relationships between structural parameters of disordered porous media and effective diffusivity by Kinetic Monte Carlo. Rev.fac.ing.univ. Antioquia [online]. 2011, n.60, pp.42-50. ISSN 0120-6230.

The effect of porosity and pore size on transport properties of hydrogen in a disordered porous medium is studied by kinetic Monte Carlo. Therandomness of the pores in the medium, inscribed inside a simple cubic lattice, was corroborated by calculating the percolation threshold from the order parameter. In regard to mass transport, results suggest that pore size varied between 1 and 5 nm only affects the effective diffusion if porosity values are close to the percolation threshold. Moreover, such diffusivity is mostly independent of H₂ molecules concentration. Simulation allowed tocharacterize the anomalous diffusional behavior as a function of porosity, and it is consequent to the previously reported results for two-dimensional lattices.

Keywords : Kinetic Monte Carlo; effective diffusivity; porous media; percolation threshold; diffusion mechanisms.

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