skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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 (D 2O) 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 Li 2SO 4 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.

Authors:
 [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)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1427220
Report Number(s):
SAND-2015-1895J
Journal ID: ISSN 1520-6106; 579540; TRN: US1802978
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 5; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Mason, P. E., Ansell, S., Neilson, G. W., and Rempe, S. B. Neutron Scattering Studies of the Hydration Structure of Li +. United States: N. p., 2015. Web. doi:10.1021/jp511508n.
Mason, P. E., Ansell, S., Neilson, G. W., & Rempe, S. B. Neutron Scattering Studies of the Hydration Structure of Li +. United States. doi:10.1021/jp511508n.
Mason, P. E., Ansell, S., Neilson, G. W., and Rempe, S. B. Mon . "Neutron Scattering Studies of the Hydration Structure of Li +". United States. doi:10.1021/jp511508n. https://www.osti.gov/servlets/purl/1427220.
@article{osti_1427220,
title = {Neutron Scattering Studies of the Hydration Structure of Li +},
author = {Mason, P. E. and Ansell, S. and Neilson, G. W. and Rempe, S. B.},
abstractNote = {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.},
doi = {10.1021/jp511508n},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 5,
volume = 119,
place = {United States},
year = {2015},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 25 works
Citation information provided by
Web of Science

Save / Share: