Molecular dynamics simulation was used to study ethene adsorption, polarization and diffusion in orthorhombic and monoclinic MFI and H[Al]ZSM-5 at 300K. The results showed that the interaction between ethene molecules and orthorhombic MFI was the strongest. Ethene molecules possessed relatively low energy in the lattice of orthorhombic MFI. The existence of Al and Brönsted H atoms in the framework of H[Al]ZSM-5 could lower the energy of adsorbed ethene molecules. At the edges of intersections of channels, especially those near to Al sites, ethene molecules were most polarized. Ethene molecules preferred locations at the centers of channel intersections. The diffusion coefficients of ethene in the lattices of orthorhombic, monoclinic MFI and H[Al]ZSM-5 were 2.7 x 10-9, 2.1 x 10-9 and 1.6 x 10-9m2/s, respectively. The infrared spectrum of ethene in the framework of H[Al]ZSM-5 exhibited five vibration peaks; consistent with experimental result.

Molecular Dynamics Simulation of Ethene Adsorption, Polarization and Diffusion in Three Kinds of Zeolites. Fan, J., Xiao, H., Van De Graaf, B., Njo, S.L.:  Chinese Science Bulletin, 1999, 44[7], 598-601