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Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism
Zhang, YJ; Xu, YX; Xu, JB; Yang, C; Zhang, Yujia; Xu, Yinxiang; Xu, Junbo; Yang, Chao
2019
Source PublicationCHEMICAL ENGINEERING SCIENCE
ISSN0009-2509
Volume203Pages:212
AbstractThe separation of alkanes-olefins plays an essential role in petrochemical industry and is also challenging because of their similar physicochemical properties, especially for halogenated alkanes-olefins mixtures. In this work, we quickly screened a series of zeolites to separate 1-chloropropane/allyl chloride (C3H7Cl/C3H5Cl) mixture by molecular simulation. The results show that zeolites with specific pore geometry (e.g., AHT type) only adsorb C3H7Cl thus C3H7Cl can be selectively separated from C3H7Cl completely. These zeolites have one-dimensional elliptical pores with similar sizes, which match with the low energy conformation of C3H5Cl. The flux data of membrane based on these zeolites were also investigated, which confirmed that they can separate C3H7Cl and C3H7Cl with an ultrahigh selectivity. Based on the thermodynamics analysis, we proposed a pore geometry based conformation recognition mechanism of this special adsorption and separation phenomena. In conclusion, this paper provides an avenue to design or screen nano-porous materials for alkanes-olefins separation. (C) 2019 Elsevier Ltd. All rights reserved.
KeywordAlkanes-olefins separation METAL-ORGANIC FRAMEWORK Conformation recognition MOLECULAR-SIEVE Zeolite HYDROCARBON SEPARATIONS Dihedral angle ADSORPTIVE SEPARATION GCMC NANOPOROUS GRAPHENE NEMD MEMBRANES ETHANE SIMULATIONS ETHYLENE INSIGHTS
SubtypeArticle
DOI10.1016/j.ces.2019.03.084
WOS IDWOS:000465363600017
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/28130
Collection中国科学院过程工程研究所
Recommended Citation
GB/T 7714
Zhang, YJ,Xu, YX,Xu, JB,et al. Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism[J]. CHEMICAL ENGINEERING SCIENCE,2019,203:212, 219.
APA Zhang, YJ.,Xu, YX.,Xu, JB.,Yang, C.,Zhang, Yujia.,...&Yang, Chao.(2019).Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism.CHEMICAL ENGINEERING SCIENCE,203,212.
MLA Zhang, YJ,et al."Computational screening of zeolites for C3H7Cl/C3H5Cl separation and a conformation based separation mechanism".CHEMICAL ENGINEERING SCIENCE 203(2019):212.
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