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Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration
Zhou Yongquan1; Fang Chunhui1; Fang Yan1; Zhu Fayan1; Ge Haiwen1; Liu Hongyan1,2
2017-12-01
发表期刊RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
卷号91期号:13页码:2539-2547
文章类型Article
摘要Micro hydration structures of the sodium ion, [Na(H2O) (n) ]+, n = 1-12, were probed by density functional theory (DFT) at B3LYP/aug-cc-pVDZ level in both gaseous and aqueous phase. The predicted equilibrium sodium-oxygen distance of 0.240 nm at the present level of theory. The four-, five- and six-coordinated cluster can transform from each other at the ambient condition. The analysis of the successive water binding energy and natural charge population (NBO) on Na+ clearly shows that the influence of Na+ on the surrounding water molecules goes beyond the first hydration shell with the hydration number of 6. The Car-Parrinello molecular dynamic simulation shows that only the first hydration sphere can be found, and the hydration number of Na+ is 5.2 and the hydration distance (r (Na-O)) is 0.235 nm. All our simulations mentioned in the present paper show an excellent agreement with the diffraction result from X-ray scattering study.
关键词Sodium Ion Dft Cpmd Micro Hydration Rdf
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]MEAN SPHERICAL APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; MOLECULAR-DYNAMICS SIMULATION ; ALKALI-METAL IONS ; AQUEOUS-SOLUTION ; DIFFRACTION ; BE2+ ; MG2+ ; NA+ ; K+
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Physical
WOS记录号WOS:000425149900009
引用统计
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6427
专题青海盐湖研究所知识仓储
盐湖资源与化学实验室
作者单位1.Chinese Acad Sci, Inst Salt Lakes, Xining 810008, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Zhou Yongquan,Fang Chunhui,Fang Yan,et al. Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration[J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,2017,91(13):2539-2547.
APA Zhou Yongquan,Fang Chunhui,Fang Yan,Zhu Fayan,Ge Haiwen,&Liu Hongyan.(2017).Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration.RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,91(13),2539-2547.
MLA Zhou Yongquan,et al."Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration".RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A 91.13(2017):2539-2547.
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