Molecular dynamics simulation of ethene adsorption polarization and diffusion in three kinds of zeolites

摘要

Molecular dynamics(MD)simulation was performed to study ethene adsorption, po- larization and diffusion in orthorhombic and monoclinic MFI and H[AI]ZSM-5 at 300 K. The re- sults show that the interaction between ethene molecule and orthorhombic MFI is the strongest. Ethene molecules possess relatively low energy in the lattice of orthorhombic MFI. The existences Of AL and Bronsted H atoms in the framework of H[AI]ZSM-5 can lower the energy of adsorbed Ethene molecules.