Applied molecular simulations over FER-, TON- and AEL-type zeolites
Applied molecular simulations over FER-, TON- and AEL-type zeolites
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FER、TON 和 AEL 型沸石的应用分子模拟
DOI：
10.1006/jcat.2001.3338
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发表时间：
2001
影响因子：
7.3
通讯作者：
J. Lercher
中科院分区：
文献类型：
--
作者：
L. Domokos;L. Lefferts;K. Seshan;J. Lercher
通过经典的分子模拟计算，研究了沸石FER、TON和AEL中正丁烯异构化反应网络中代表性（非）饱和烃分子的相互作用和输运。将客体分子与沸石框架对接表明，在没有明显构象限制的情况下，可以在孔隙中放置多达8个碳原子的异构体。与TON沸石相比，FER和AEL沸石对二支辛烷和三支辛烷作为选择性双分子机制的中间体具有更高的稳定性。这种高支链分子的模拟扩散曲线显示出较大的扩散屏障，证实了之前吸附研究中发现的它们的低吸收率。与焦炭前体（如苯、萘和联苯）的对接和扩散计算表明，在所研究的沸石通道内不太可能形成凝聚环结构。
Interaction and transport of representative (un)saturated hydrocarbon molecules involved in the proposed reaction network of n-butene isomerization in zeolites FER, TON, and AEL have been studied by classic molecular modeling calculations. Docking of the guest molecules into the zeolite frameworks revealed that isomers up to eight carbon atoms can be located inside the pores without significant conformational restraints. FER and AEL zeolites showed higher stabilization compared with TON zeolites for di- and tribranched octanes proposed as intermediates for selective bimolecular mechanisms. Simulated diffusion profiles of such highly branched molecules showed large diffusion barriers, confirming their low uptake found in previous adsorption studies. Docking and diffusion calculations with coke precursors, such as benzene, naphthalene, and biphenyl, revealed that condensed ring structures are unlikely to be formed inside of the zeolite channels investigated.