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C2 adsorption in zeolites: in silico screening and sensitivity to molecular models†
Molecular Systems Design & Engineering ( IF 3.6 ) Pub Date : 2018-04-03 00:00:00 , DOI: 10.1039/c8me00004b
Mansi S. Shah 1, 2, 3, 4 , Evgenii O. Fetisov 2, 3, 4, 5 , Michael Tsapatsis 1, 2, 3, 4 , J. Ilja Siepmann 1, 2, 3, 4, 5
Affiliation  

Efficient separation of ethane and ethylene has been a long-standing challenge for the chemical industry. In this study, we use molecular modeling to identify zeolite and zeotype frameworks that have the potential to be the next-generation solution for the separation of these C2 compounds. Using two different united-atom versions of the transferable potentials for phase equilibria (TraPPE) force field, the zeolitic structures in the database of the International Zeolite Association are screened for the separation of ethane and ethylene. A detailed analysis, with regards to accessibility of favorable sites and sensitivity to molecular models (also considering the explicit-hydrogen TraPPE model for ethane), is carried out on the top-performing structures. This study provides insights on the performance and limitations of molecular models for predicting mixture adsorption in zeolites.

中文翻译:

沸石中C2的吸附:计算机筛选和对分子模型的敏感性

乙烷和乙烯的有效分离一直是化学工业的长期挑战。在这项研究中,我们使用分子建模来识别沸石和分子筛构架,它们有可能成为分离这些C2化合物的下一代解决方案。使用两种不同的相平衡势能转移分子(TraPPE)的联合原子形式,筛选了国际沸石协会数据库中的沸石结构,以分离乙烷和乙烯。在性能最佳的结构上,对有利位置的可及性和对分子模型的敏感性(还考虑了乙烷的显式氢TraPPE模型)进行了详细分析。
更新日期:2018-04-03
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