| Abstract
| - The interaction of tetrahydrofuran (THF), a template, with FER type zeolite was studied by molecular simulationand 13C high-power decoupling magic angle spinning nuclear magnetic resonance (HPDEC MAS NMR)spectrometry. Molecular dynamics (MD) together with energy minimization (EM) methods were used tosimulate the interactions of Si−FER with THF, and with two other templates of pyrrolidine and pyridine forcomparison. The interaction energies for these templates located in FER (82626458) cage and in the 10 memberring (MR) channel were calculated, respectively. The preferred binding site for each template investigated isthe FER cage site. The variation of the calculated potential energy indicates a high-energy barrier for themoving of THF molecule to the 10-MR channel from FER cage. The experiments of 13C HPDEC MASNMR demonstrate that the molecules of THF are located in FER cages as the template, and in the 10-MRchannels as the adsorbed molecules.
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