| 水化在18-冠醚-6对K+和Na+选择过程中作用的理论研究 |
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| 引用本文： | 郭晓静,朱育丹,魏明杰,吴喜明,吕玲红,陆小华.水化在18-冠醚-6对K+和Na+选择过程中作用的理论研究[J].Canadian Metallurgical Quarterly,2011,19(2). |
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| 作者姓名： | 郭晓静 朱育丹 魏明杰 吴喜明 吕玲红 陆小华 |
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| 基金项目： | the National Natural Science Foundation of China，the National Basic Research Program of China，Jiangsu Applied Chemistry and Materials Graduate Center for Innovation and Academic Communication foundation |
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| 摘 要： |
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Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K+ and Na+ |
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| GUO Xiaojing,ZHU Yudan,WEI Mingjie,WU Ximing,L Linghong,LU Xiaohua.Theoretical Study of Hydration Effects on the Selectivity of 18-Crown-6 Between K+ and Na+[J].Canadian Metallurgical Quarterly,2011,19(2). |
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| Authors: | GUO Xiaojing ZHU Yudan WEI Mingjie WU Ximing L Linghong LU Xiaohua |
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| Affiliation: | State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China |
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| 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 numbers, 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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| Keywords: | 18-crown-6 selectivity molecular dynamics density functional theory |
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