Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K<sup>+</sup> and Na<sup>+</sup>

郭晓静; 朱育丹; 魏明杰; 吴喜明; 吕玲红; 陆小华

doi:10.1016/S1004-9541(11)60156-0

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Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K⁺ and Na⁺

Updated：2026-01-06

- Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K⁺ and Na⁺
- Chinese Journal of Chemical Engineering Vol. 19, Issue 2, Pages: 212-216(2011)
- Affiliations：
  
  State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing University of Technology,Nanjing,China,210009
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(11)60156-0
  CLC：
- Published：2011
- Accepted：
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and Na
DOI：

and Na DOI： 10.1016/S1004-9541(11)60156-0.

摘要

Abstract

A combination of molecular dynamics (MD) and density functional theory (DFT) calculations were used to study the hydration structures of K

and Na

ions under the confinement of 18-crown-6 in order to identify the role of water in the selectivity of 18-crown-6 towards K

.The radial distribution functions

coordination num-bers

orientation structures and interaction energies were analyzed to investigate the hydration of K

and Na

in 18-crown-6/cation complexes.All calculations of K

and Na

in bulk water were also conducted for comparison.The simulation results show that the orientation distributions of the water molecules in the first coordination shell of K

are more sensitive to the confinement of 18-crown-6 than those of Na

.It is more favorable to confine a K

in 18-crown-6 than a Na

in terms of interaction energy.Good agreement is obtained between MD results and DFT results.

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⁰

Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K+ and Na+

DOI：10.1016/S1004-9541(11)60156-0

摘要

Abstract

关键词

Keywords

references

Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K⁺ and Na⁺