ISL OpenIR  > 青海盐湖研究所知识仓储
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
Source PublicationRUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
Volume91Issue:13Pages:2539-2547
SubtypeArticle
AbstractMicro 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.
KeywordSodium Ion Dft Cpmd Micro Hydration Rdf
WOS HeadingsScience & Technology ; Physical Sciences
WOS KeywordMEAN SPHERICAL APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; MOLECULAR-DYNAMICS SIMULATION ; ALKALI-METAL IONS ; AQUEOUS-SOLUTION ; DIFFRACTION ; BE2+ ; MG2+ ; NA+ ; K+
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000425149900009
Citation statistics
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/6427
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.Chinese Acad Sci, Inst Salt Lakes, Xining 810008, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhou Yongquan]'s Articles
[Fang Chunhui]'s Articles
[Fang Yan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhou Yongquan]'s Articles
[Fang Chunhui]'s Articles
[Fang Yan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhou Yongquan]'s Articles
[Fang Chunhui]'s Articles
[Fang Yan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.