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

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