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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
Source PublicationCHEMICAL RESEARCH IN CHINESE UNIVERSITIES
Volume27Issue:3Pages:490-495
SubtypeArticle
AbstractDetailed 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.
KeywordSolution Structure X-ray Diffraction Magnesium Sulfate Radial Distribution Function(Rdf)
WOS HeadingsScience & Technology ; Physical Sciences
WOS KeywordMAGNESIUM-SULFATE ; AB-INITIO ; CRYSTAL-STRUCTURE ; HIGH-PRESSURE ; HYDRATION ; ION ; WATER ; CONDUCTANCE ; SIMULATION ; DYNAMICS
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000291505100032
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Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/5993
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, Key Lab Salt Resources & Chem, Xining 810008, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
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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