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Revista Facultad de Ingeniería Universidad de Antioquia
versão impressa ISSN 0120-6230versão On-line ISSN 2422-2844
Resumo
RAMIREZ, Alejandro; CASTANEDA, John Jairo e 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.
Palavras-chave : Kinetic Monte Carlo; effective diffusivity; porous media; percolation threshold; diffusion mechanisms.