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Issue 23, 2007
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Perturbation of water structure due to monovalent ions in solution

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The ion induced modification to the tetrahedral structure of water is a topic of much current interest. We address this question by interpreting neutron diffraction data from monovalent ionic solutions of NaCl and KCl using a computer assisted structural modeling technique. We investigate the effect that these ions have on the water–water O–O, O–H and H–H radial distribution functions as a function of ionic concentration. It is found that the O–H and H–H functions are only marginally affected by ionic composition, signaling that hydrogen bonding between water molecules remains largely intact, even at the highest concentrations. On the other hand the O–O functions are strongly modified by the ions. In particular the position of the second peak in gOO(r), is found to move inwards with increasing salt concentration, in a manner closely analogous to what happens in pure water under pressure. Furthermore by recalculating gOO(r) after excluding all the water molecules in the first hydration shell of each ion, we show that this structural perturbation exists outside the first hydration shell of the ions.

Graphical abstract: Perturbation of water structure due to monovalent ions in solution

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Publication details

The article was received on 06 Feb 2007, accepted on 12 Apr 2007 and first published on 04 May 2007

Article type: Paper
DOI: 10.1039/B701855J
Phys. Chem. Chem. Phys., 2007,9, 2959-2967

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    Perturbation of water structure due to monovalent ions in solution

    R. Mancinelli, A. Botti, F. Bruni, M. A. Ricci and A. K. Soper, Phys. Chem. Chem. Phys., 2007, 9, 2959
    DOI: 10.1039/B701855J

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