Author/Authors :
Fritzsche، نويسنده , , S and Haberlandt، نويسنده , , Nils and Kنrger، نويسنده , , J and Pfeifer، نويسنده , , K. Heinzinger، نويسنده , , K and Wolfsberg، نويسنده , , M، نويسنده ,
Abstract :
Diffusion of methane in LTA type zeolites has been calculated from molecular dynamics simulations. Taking into account the polarization interaction of the exchangeable cations in the zeolite NaCaA with the methane molecules, the self-diffusion coefficients in NaCaA decrease by one order of magnitude in comparison with its cation-free analogue ZK4. The order of magnitude of the calculated values is in agreement with NMR data.
