Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites

The sorption dynamics of methane, carbon dioxide, hydrogen and deuterium in digitally reconstructed frameworks of ITQ-1 and NaX zeolites were investigated via atomistic and mesoscopic computer simulations. The loading dependence of self-diffusivity proved to be affected by the energetic inhomogeneity of the sorption sites or/and their topology in the particular crystal. Collective (Maxwell–Stefan) and hence transport diffusivities are examined on the basis of sorbate–sorbate interactions via a jump diffusion model invoking quasi-chemical mean field theory.