关键词: 模板剂, 四氢呋喃, 沸石, 相互作用, 硅, 计算机模拟

The interaction of tetrahydrofuran (THF), a template, with siliceous FER, MTN, MOR and MFI type zeolite has been studied by molecular simulation. Molecular dynamics (MD) together with energy minimization (EM) methods were employed. The preferred positions for THF molecules within these zeolites were investigated. THF molecules prefer [8~26~26~45~8] cage within FER zeolite and can only occupy the [5~(12)6~4] cage in MTN structure. The interaction of THF with MOR framework in 12 member ring (MR) channel is stronger than that in the side-pocket. The preferred binding site in MFI zeolite is in 10-MR zigzag channel. Relatively, the interaction of the molecules with FER or MTN framework is stronger than that with MOR or MFI framework. The distances between the atoms of THF molecule and oxygen atoms of the zeolite framework were calculated. Then the space fitting situation of THF molecule in the cavities or channels of these zeolites was investigated. The templating effect of THF for forming these zeolite structures was also discussed.

Key words: TEMPLATE AGENT, TETRAHYDROFURAN, ZEOLITE, INTERACTIONS, SILICON, COMPUTERIZED SIMULATION