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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/29459
Record Status
Checked
Record Id
29459
Title
Ions in water: The microscopic structure of concentrated NaOH solutions
Contributors
A Botti
,
F Bruni
,
S Imberti
,
M A Ricci
,
A K Soper
Abstract
A neutron diffraction experiment with isotopic H/D substitution on four concentrated NaOH/H 2 O NaOH/H2O solutions is presented. The full set of partial structure factors is extracted, by combining the diffraction data with a Monte Carlo simulation. These allow to investigate both the changes of the water structure in the presence of ions and their solvation shells. It is found that the interaction with the solute affects the tetrahedral network of hydrogen bonded water molecules in a manner similar to the application of high pressure to pure water. The solvation shell of the OH ? OH? ions has an almost concentration independent structure, although with concentration dependent coordination numbers. The hydrogen site coordinates a water molecule through a weak bond, while the oxygen site forms strong hydrogen bonds with a number of molecules that is on the average very close to four at the higher water concentrations and decreases to about three at the lowest one. The competition between hydrogen bond interaction and Coulomb forces in determining the orientation of water molecules within the cation solvation shell is visible in the behavior of the g NaHw (r) gNaHw(r) function.
Organisation
CCLRC
,
ISIS
,
ISIS-SANDALS
Keywords
ISIS 2004
,
Physics
,
Chemistry
Funding Information
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Language
English (EN)
Type
Details
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Year
Journal Article
J Phys Chem
120 (2004): 10154-10162.
doi:10.1063/1.1705572
2004
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