CAS OpenIR
Theoretical prediction of Li-6/Li-7 separation in solvent extraction system using Urey model
Cui, Li1,2; Yang, Xia1; Wang, Junfeng1; He, Hongyan1; Guo, Yanxia2; Cheng, Fangqin2; Zhang, Suojiang1
2019-02-15
Source PublicationCHEMICAL ENGINEERING JOURNAL
ISSN1385-8947
Volume358Pages:435-445
AbstractSeparation of lithium isotopes (Li-6, Li-7) is a key technology to the development and utilization of nuclear energy. In this work, we present an efficient method to theoretically estimate the separation factors of Li-6/Li-7 in solvent extraction system based on Urey model. The approach was implemented by calculating the equilibrium separation factor of Li-6/Li-7 in the crown ether/Li aqueous solution [15-crown-5 (15C5), Benzo-15-crown-5 (B15C5), 12-crown-4 (12C4), Dicyclohexyl-18-Crown-6 (DH18C6)/LiX-H2O, X = Cl/I] exchange system utilizing the calculated harmonic vibration frequencies obtained by Density Functional Theory (DFT). The results showed that Urey model can correctly predict the direction of the Li-6/Li-7 separation as observed in the experiments. With this model, the underlying mechanisms driving the equilibrium isotope separation were elucidated further. The coordination structure of the Li complex played a dominant role in the separation of Li-6/Li-7. For the solvent extraction system comprising crown ether phase and LiX aqueous solution, the crown ether with strong ability of excluding the hydrated water of Li gives a higher separation factor. The ways by which Li-O bonding of the Li-crown ether complex can be weakened, such as reducing the coordinated water molecules, applying high polar solvents, performing separation from Li salt with a softer anion, are helpful to improve the separation factor of Li-6/Li-7 at a fixed temperature. The lithium isotopic exchange is an exothermic reaction. Decreasing temperature favors the exchange reaction. This work is expected to provide guidance for the design of the exchanger and screening of the chemical exchange system for the separation of Li-6/Li-7.
KeywordTheoretical prediction Li-6/Li-7 Urey model DFT Crown ether
DOI10.1016/j.cej.2018.09.181
Language英语
WOS KeywordLITHIUM ISOTOPE-SEPARATION ; IONIC LIQUIDS ; AQUEOUS-SOLUTIONS ; FRACTIONATION ; DFT ; BENZO-15-CROWN-5 ; FREQUENCIES ; CRYSTAL ; COORDINATION ; COMPLEXES
Funding ProjectNational Natural Science Foundation of China[21706257] ; International Cooperation and Exchange of the National Natural Science Foundation of China[51561145020] ; State Key Laboratory of Multiphase Complex Systems, IPE, CAS[MPCS-2015-A-05] ; Shanxi Province Coal Based Low-carbon Technology Major Projects[MC2016-05]
WOS Research AreaEngineering
WOS SubjectEngineering, Environmental ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China ; International Cooperation and Exchange of the National Natural Science Foundation of China ; State Key Laboratory of Multiphase Complex Systems, IPE, CAS ; Shanxi Province Coal Based Low-carbon Technology Major Projects
WOS IDWOS:000450105700043
PublisherELSEVIER SCIENCE SA
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/26674
Collection中国科学院过程工程研究所
Corresponding AuthorCheng, Fangqin; Zhang, Suojiang
Affiliation1.Chinese Acad Sci, CAS Key Lab Green Proc & Engn, Inst Proc Engn, Beijing 100190, Peoples R China
2.Shanxi Univ, Inst Resources & Environm Engn, State Environm Protect Key Lab Efficient Utilisat, Taiyuan 030006, Shanxi, Peoples R China
Recommended Citation
GB/T 7714
Cui, Li,Yang, Xia,Wang, Junfeng,et al. Theoretical prediction of Li-6/Li-7 separation in solvent extraction system using Urey model[J]. CHEMICAL ENGINEERING JOURNAL,2019,358:435-445.
APA Cui, Li.,Yang, Xia.,Wang, Junfeng.,He, Hongyan.,Guo, Yanxia.,...&Zhang, Suojiang.(2019).Theoretical prediction of Li-6/Li-7 separation in solvent extraction system using Urey model.CHEMICAL ENGINEERING JOURNAL,358,435-445.
MLA Cui, Li,et al."Theoretical prediction of Li-6/Li-7 separation in solvent extraction system using Urey model".CHEMICAL ENGINEERING JOURNAL 358(2019):435-445.
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