Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages
Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages
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DOI：
10.1021/acs.jpcc.9b05953
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发表时间：
2019-07
期刊：
影响因子：
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通讯作者：
Edward Jackson;Marcin Miklitz;Qilei Song;G. A. Tribello;K. Jelfs
中科院分区：
文献类型：
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作者：
Edward Jackson;Marcin Miklitz;Qilei Song;G. A. Tribello;K. Jelfs
吸附和膜基分离技术向更节能和更经济的过程的发展是当今世界面临的重要工程问题。需要改进的方法的一个实例是分离C8芳族化合物以回收对二甲苯，对二甲苯是广泛使用的单体对苯二甲酸的前体。分子模拟被用来调查是否可以进行C8芳烃的分离的多孔有机笼CC 3和CC 13，这两个先前已被用于制造无定形薄膜膜。代谢动力学模拟表明，不同的C8芳烃通过多孔笼，特别是对于CC 3的扩散的能量障碍的显着差异。这些差异意味着间二甲苯和邻二甲苯进入或离开笼子需要显著更长的时间。因此，有可能使用由这些材料组成的膜来分离邻-和间-二甲苯从对二甲苯的大小。
The development of adsorption and membrane-based separation technologies toward more energy and cost-efficient processes is a significant engineering problem facing the world today. An example of a process in need of improvement is the separation of C8 aromatics to recover para-xylene, which is the precursor to the widely used monomer terephthalic acid. Molecular simulations were used to investigate whether the separation of C8 aromatics can be carried out by the porous organic cages CC3 and CC13, both of which have been previously used in the fabrication of amorphous thin-film membranes. Metadynamics simulations showed significant differences in the energetic barriers to the diffusion of different C8 aromatics through the porous cages, especially for CC3. These differences imply that meta-xylene and ortho-xylene will take significantly longer to enter or leave the cages. Therefore, it may be possible to use membranes composed of these materials to separate ortho- and meta-xylene from para-xylene by size ...