Diffusion of fluids in disordered pore matrices

Abstract

Diffusion of different fluids was studied in disordered pore matrices by computer simulations. The matrices were formed using zeolite parameters with two distinct methods. In the first method, the matrix was prepared from a set of particles with a fixed density and, after equilibration, the matrix structure was taken from the last configuration of the particles. In the second method, the porous matrix was prepared from a binary mixture where the first and the second components are particles of a template material and the matrix, respectively. The final matrix structure was obtained by removing the template particles from the equilibrated mixture. Therefore we were able to investigate the behavior of the diffusion of Ar, Kr, and $\rm CO_{2}$ fluids as a function of the matrix preparation method. The results show that, when matrices were prepared without a template, the diffusion is higher than in matrices prepared with a template. This can be explained in terms of the cavities formed in the matrices when they were prepared.