The behavior of methane in LTA-type zeolites was deduced from molecular dynamics simulations. Upon taking account of the polarization interaction of exchangeable cations with methane molecules, the self-diffusion coefficients in NaCaA zeolite were found to decrease by an order of magnitude when compared with the cation-free analogue, ZK4. The order of magnitude of the calculated values was in agreement with nuclear magnetic resonance data.

S.Fritzsche, R.Haberlandt, J.Karger, H.Pfeifer, K.Heinzinger, M.Wolfsberg: Chemical Physics Letters, 1995, 242[3], 361-6