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Structure of MgSO4 in Concentrated Aqueous Solutions by X-Ray Diffraction
Cao Ling-di1,2; Fang Yan1; Fang Chun-hui1
2011-05-01
发表期刊CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
卷号27期号:3页码:490-495
文章类型Article
摘要Detailed time-and-space-averaged structure of MgSQ(4) in the concentrated aqueous solutions was investigated via X-ray diffraction with an X'pert Pro theta-theta diffractometer at 298 K, yielding structural function and radial distribution function(RDF). The developed KURVLR program was employed for the theoretical investigation in consideration of the ionic hydration and ion association. Multi-peaks Gaussian fitting method was applied to deconvolving the overlapping bands of Differential radial distribution function(DRDF). The calculation of the geometric model shows that octahedrally six-coordinated Mg(H2O)(6)(2+), with an Mg2+center dot center dot center dot O-w bond length of 0.201 nm dominates in the solutions. There exists contact ion-pair(CIP) in the more concentrated solution(1:18, H2O/salt molar ratio) with a coordination number of 0.8 and a characteristic Mg center dot center dot center dot S distance of 0.340 nm. The result indicates the hydrated SO(4)(2-)ion happens in the solution. The S...O-w bond distance was determined to be 0.382 nm with a coordination number of 13. The fraction of CIP increases significantly with the increasing concentration. The symmetry of the hydration structure of sulfate ion is lowered by forming complex with magnesium ion.
关键词Solution Structure X-ray Diffraction Magnesium Sulfate Radial Distribution Function(Rdf)
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]MAGNESIUM-SULFATE ; AB-INITIO ; CRYSTAL-STRUCTURE ; HIGH-PRESSURE ; HYDRATION ; ION ; WATER ; CONDUCTANCE ; SIMULATION ; DYNAMICS
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000291505100032
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/5993
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, Key Lab Salt Resources & Chem, Xining 810008, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
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Cao Ling-di,Fang Yan,Fang Chun-hui. Structure of MgSO4 in Concentrated Aqueous Solutions by X-Ray Diffraction[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2011,27(3):490-495.
APA Cao Ling-di,Fang Yan,&Fang Chun-hui.(2011).Structure of MgSO4 in Concentrated Aqueous Solutions by X-Ray Diffraction.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,27(3),490-495.
MLA Cao Ling-di,et al."Structure of MgSO4 in Concentrated Aqueous Solutions by X-Ray Diffraction".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 27.3(2011):490-495.
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