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Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation
Zhang, W. Q.1,2; Fang, C. H.1; Fang, Y.1; Zhu, F. Y.1; Zhou, Y. Q.1; Liu, H. Y.1,2; Li, W.1
2018-05-15
发表期刊JOURNAL OF MOLECULAR STRUCTURE
卷号1160页码:26-32
文章类型Article
摘要In the present work, precise radial distribution function (RDF) of cesium metaborate solutions with saltwater molar ratio of 1:25, 1:30 and 1:35 in large scattering vector range (3.91-214.26 nm(-1)) were obtained by X-ray scattering. Polyborate species were given using Newton iteration method with measured pH and literature equilibrium constants. In model calculation, structural parameters such as the coordination number, interatomic distance and Debye-Waller factor were given through model calculation. The B -O(H2O) distance was determined to be similar to 0.37 nm with the hydration number of similar to 7.8 for B(OH)(4)(-). The Cs-B distance of the contact ions CsB(OH)(4)(0) was measured to be similar to 0.46 nm with interaction number of similar to 0.77. The interaction distances and coordination number for the first shell and the second shell of Cs-O(W) are similar to 0.325 nm, similar to 0.517 nm and similar to 8.0, similar to 11, respectively. Five low-energy configurations of [Cs(H2O)(8)](+) were given with DFT calculation, including the first and the second hydration shell, and the most stable eight coordinated one is close to the model calculation. Furthermore, the effect of concentration is discussed in the X-ray scattering analysis part, showing that hydration degree changes with the concentration. For the coordination number and distance of Cs-O(H2O) and H-bonding decrease with the increasing concentration. The coordination number of Cs-O(H2O) keep stable, and the coordination distance changes from 3.25 nm to 330 nm. For H-bonding, which the coordination number varies from 2.20 to 2.24, and the coordination distance varies from 2.76 nm to 2.78 nm with the decreasing concentration. (C) 2018 Elsevier B.V. All rights reserved.
关键词Cesium Metaborate Aqueous Solution X-ray Scattering Diffusion Structure Dft
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]RAMAN-SPECTROSCOPIC ANALYSIS ; CRYSTAL-STRUCTURE ; MOLECULAR-DYNAMICS ; AB-INITIO ; DIFFRACTION ; HYDRATION ; IONS ; MICROHYDRATION ; REFINEMENT ; COMPLEXES
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:000428483500004
引用统计
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6453
专题青海盐湖研究所知识仓储
作者单位1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Key Lab Salt Lake Resources Chem Qinghai Prov, Xining 810008, Qinghai, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Zhang, W. Q.,Fang, C. H.,Fang, Y.,et al. Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation[J]. JOURNAL OF MOLECULAR STRUCTURE,2018,1160:26-32.
APA Zhang, W. Q..,Fang, C. H..,Fang, Y..,Zhu, F. Y..,Zhou, Y. Q..,...&Li, W..(2018).Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation.JOURNAL OF MOLECULAR STRUCTURE,1160,26-32.
MLA Zhang, W. Q.,et al."Structure of aqueous cesium metaborate solutions by X-ray scattering and DFT calculation".JOURNAL OF MOLECULAR STRUCTURE 1160(2018):26-32.
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