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- W2410005368 abstract "Monte Carlo simulation and molecular mechanics techniques have been used to predict the location and orientation of hexamethyleneimine (HMI) template molecules in the channels of MCM-22 zeolite. The calculation results show that the HMI molecules can stably dock in the supercages, the crossing windows and the sinusoidal channels of the zeolite. By energy minimization for the guest-host non-bonding interactions between the templates and the framework, which including VDW, Columbic interactions, we draw the conclusion that the interactions are mostly contributed by VDW attractions. The results in this paper provide important information for understanding the structure directing effect of the template and its orientating effect on the location of the framework aluminum atoms on the framework." @default.
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- W2410005368 date "2004-01-01" @default.
- W2410005368 modified "2023-09-25" @default.
- W2410005368 title "Computational Study on the Interactions between the Templates and MCM-22 Zeolite" @default.
- W2410005368 hasPublicationYear "2004" @default.
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