Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation
Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation
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DOI：
10.1021/acs.jpcc.7b03848
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发表时间：
2017-07-20
影响因子：
3.7
通讯作者：
Jelfs, Kim E.
中科院分区：
文献类型：
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作者：
Miklitz, Marcin;Jiang, Shan;Jelfs, Kim E.
我们对以前报道的用于Xe/Kr分离的多孔分子材料进行了计算机筛选，包括多孔有机笼子、葫芦脲、环糊精和隐丹。评估了我们通过分析单一主体分子而不是材料的固态结构来进行快速筛选的方法。我们使用了一系列工具，包括内部结构评估软件，客体结合能的电子结构计算，以及分子动力学和元动力学模拟，研究了宿主的灵活性对客体扩散的影响。我们的最终结果证实了CC3笼状分子是迄今为止报道的这类材料中最有希望的，此前报道的CC3笼状分子对Xe/Kr分离性能很高。Noria分子也很有前景，因此我们合成了两个相关的Noria分子，并在实验室测试了它们对Xe/Kr分离的性能。
We performed a computational screening of previously reported porous molecular materials, including porous organic cages, cucurbiturils, cyclodextrins, and cryptophanes, for Xe/Kr separation. Our approach for rapid screening through analysis of single host molecules, rather than the solid state structure of the materials, is evaluated. We use a set of tools including in-house software for structural evaluations, electronic structure calculations for guest binding energies, and molecular dynamics and metadynamics simulations to study the effect of the hosts' flexibility upon guest diffusion. Our final results confirm that the CC3 cage molecule, previously reported as high performing for Xe/Kr separation, is the most promising of this class' of materials reported to date. The Noria molecule was also found to be promising, and we therefore synthesized two related Noria molecules and tested their performance for Xe/Kr separation in the laboratory.