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Title: Neutron Scattering Studies of the Hydration Structure of Li +

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
DOI:https://doi.org/10.1021/jp511508n· OSTI ID:1427220
 [1];  [2];  [3];  [4]
  1. Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic)
  2. Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab. (RAL)
  3. Univ. of Bristol (United Kingdom)
  4. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
+ Show Author Affiliations

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 molal and at 1.5 molal lithium sulphate. By introducing new and more accurate data reduction procedures than in our earlier studies (Howell and Neilson, (1996)), we find in the first hydration shell of Li+,~4.3(2) water molecules at 6 molal, 4.9(3) at 3 molal, 4.8(3) at 1 molal 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) Å and 2.58 (0.02) Å, 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 molal 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 waters (4-5) in the nearest coordination shell.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1427220
Report Number(s):
SAND-2015-1895J; 579540; TRN: US1802978
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 119, Issue 5; ISSN 1520-6106
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 60 works
Citation information provided by
Web of Science

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Cited By (10)

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions journal February 2018
Quasi-chemical theory of F − (aq): The “no split occupancies rule” revisited journal October 2017
Strontium and barium in aqueous solution and a potassium channel binding site journal June 2018
Untersuchung von Ionenhydratation und Ionenpaarbildung mittels THz‐Spektroskopie journal November 2018
Ion Hydration and Ion Pairing as Probed by THz Spectroscopy journal March 2019
Structures and dynamic properties of the LiPF 6 electrolytic solution under electric fields – a theoretical study journal January 2019
Comparison of single-ion molecular dynamics in common solvents journal June 2018
Strontium and Barium in Aqueous Solution and a Potassium Channel Binding Site text January 2018
Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution–Air Interface journal January 2019
A computational approach to calculate the heat of transport of aqueous solutions preprint January 2017

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