摘要 : 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 o... 展开 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. 收起