Simulation Studies of Methane, Carbon Dioxide, Hydrogen, and Deuterium in ITQ-1 and NaX Zeolites

George K Papadopoulos (1) , Doros N Theodorou (2)

1 Chemical Engineering
2 Chemical Engineering

The sorption dynamics of methane, carbon dioxide, hydrogen and deuterium in digitally reconstructed frameworks of ITQ-1 and NaX zeolites was investigated via atomistic and mesoscopic computer simulations. The loading dependence of the selfdiffusivity 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 Quasichemical mean field theory.

Mots clés: Physical Sciences

George K Papadopoulos, Doros N Theodorou. Simulation Studies of Methane, Carbon Dioxide, Hydrogen, and Deuterium in ITQ-1 and NaX Zeolites. Molecular Simulation, 2009, 35 (01-02), pp.79-89. ⟨10.1080/08927020802468380⟩. ⟨hal-00515060⟩