Molecular Dynamics Simulations of Ethene Diffusion in Orthorhombic and Monoclinic MFI

运用分子动力学（ＭＤ）模拟研究了３００Ｋ下乙烯在正交晶系和单斜晶系ＭＦＩ中的吸附、极化和扩散行为，获得了温度、能量、分子扩散速度、分子与沸石骨架间的相互作用、分子在沸石孔道中的吸附能以及分子的偶极矩等计算结果；同时发现，分子在直孔道和Ｚ型孔道的交叉部位的边界处极化最大，且在交叉部位的中心区域处出现的几率最大．

Molecular Dynamics Simulations of Ethene Diffusion in Orthorhombic and Monoclinic MFI

Molecular dynamics (MD) simulations have been performed for studying ethene diffusions in the lattices of orthorhombic and monoclinic MFI at temperature 300 K. Diffusion characteristics, i.e., atomic and molecular translational temperatures, kinetic, potential and total energies, heat of adsorption, molecular diffusion coefficients, interactions between molecules and a zeolite framework, and molecular dipole moment, etc., were discussed. The result shows that ethene molecules are polarized most at the edges of intersections and prefer the locations at the centers of intersections.