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Neutron Scattering Studies of the Hydration Structure of Li+
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SYSNO ASEP 0443385 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Neutron Scattering Studies of the Hydration Structure of Li+ Author(s) Mason, Philip E. (UOCHB-X) RID, ORCID
Ansell, S. (GB)
Neilson, G. W. (GB)
Rempe, S. B. (US)Number of authors 4 Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 119, č. 5 (2015), s. 2003-2009Number of pages 7 s. Language eng - English Country US - United States Keywords initio molecular dynamics ; concentrated aqueous solution ; quasi-chemical theory Subject RIV CF - Physical ; Theoretical Chemistry Institutional support UOCHB-X - RVO:61388963 UT WOS 000349137000023 EID SCOPUS 84922439707 DOI 10.1021/jp511508n Annotation New results derived from the experimental method of neutron diffraction and isotopic substitution (NDIS) are presented for the hydration structure of the lithium cation (Li+) in aqueous solutions of lithium chloride in heavy water (D2O) at concentrations of 6, 3, and 1 m and at 1.5 m lithium sulfate. By introducing new and more-accurate data reduction procedures than in our earlier studies (I. Howell and G. W. Neilson, J. Phys: Condens. Matter, 1996, 8, 4455-4463), we find, in the first hydration shell of Li+, similar to 4.3(2) water molecules at 6 m, 4.9(3) at 3 m, 4.8(3) at 1 m in the LiCl solutions, and 5.0(3) water molecules in the case of Li2SO4 solution. The general form of the first hydration shell is similar in all four solutions, with the correlations for Li-O and Li-D sited at 1.96 (0.02) angstrom and 2.58 (0.02) angstrom, respectively. The results resemble those presented in 1996, in terms of ion-water distances and local coordination, but the hydration number is significantly lower for the case at 1 m than the 6.5 (1.0) given at that time. Thus, experimental and theoretical results now agree that lithium is hydrated by a small number of water molecules (4-5) in the nearest coordination shell. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2016
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