Monte Carlo simulation of collective diffusion on heterogeneous media generated through the Dual-Site Bond model

BULNES F.; RAMIREZ PASTOR A. J,

GRANULAR MATTER

SPRINGER

Año: 2001 vol. 3 p. 87 - 91

1434-7636

The Dual Site-Bond Model is an important tool in order to describe porous media and heterogeneous energetic substrates. This statistical description has proved to be useful to analyze topography effects on several molecular processes that occurs on correlated heterogeneous systems. In the context of the Kubo–Green approximation, we have performed a Monte Carlo simulation study of the thermodynamic factor on heterogeneous media, in order to understand the influence of the topography on the collective diffusion process. The adsorbent has been generated by using the Dual Site-Bond Model. The effects of temperature, lateral pairwise interactions in the adsorbate, and energy correlation on the thermodynamic factor have been analyzed.