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Extractive insights in the cesium ion partitioning with bis(2-propyloxy)-calix [4]crown-6 and dicyclohexano-18-crown-6 in ionic liquid-water biphasic systems.
- Source :
-
Journal of Molecular Liquids . Sep2017, Vol. 241, p279-291. 13p. - Publication Year :
- 2017
-
Abstract
- We report the molecular dynamics studies on the interfacial behavior of cesium (Cs + ) extraction by bis(2-propyloxy)calix [4]crown-6 (BPC6) and dicyclohexano-18-crown-6 (DCH18C6). For the benchmarking study, the phase separation for [BMIM][Tf 2 N]-water was validated. Thereafter, to understand the mechanism of complexation and the behavior of the crown ether ligand, crown ether (CE) molecules and Cs + NO 3 − ions were inserted randomly in the ionic liquid (IL)–water biphasic system. It was observed that the 2:1 Cs + -BPC6 complex formed during the simulation was more stable at the interface and was found to diffuse slowly to the IL side of the interface. On the contrary the 1:1 Cs + -DCH18C6 complex was found to be fully solvated in the bulk IL phase. The [BMIM] + cation was found to partition to the aqueous phase and exchange with Cs + ion in presence or absence of CE. The solubility, density plots and the snapshots of the [BMIM] + cation at the IL–water interface indicates the dual cationic exchange. A comparison of the interfacial behavior of Cs + -BPC6 complex and Cs + -DCH18C6 complex in IL–water preformed interface system, depicted that the Cs + -BPC6 complex was stable at the interface till the end of the simulation. One the other hand, the uncomplexed DCH18C6 resided at the interface, while the Cs + ion diffused to the bulk aqueous phase. The calculated interaction energy of Cs + -BPC6 was found to higher as compared to Cs + -DCH18C6. These results display the importance of the dual cationic exchange properties of IL and the extraction efficiency of CE for extraction of metal ions. [ABSTRACT FROM AUTHOR]
- Subjects :
- *CESIUM ions
*IONS
*MOLECULAR dynamics
*SOLVATION
*IONIC liquids
Subjects
Details
- Language :
- English
- ISSN :
- 01677322
- Volume :
- 241
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Liquids
- Publication Type :
- Academic Journal
- Accession number :
- 124269578
- Full Text :
- https://doi.org/10.1016/j.molliq.2017.06.015