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On the hydration structure of LiCl aqueous solutions: A Reverse Monte Carlo based combination of diffraction data and Molecular Dynamics simulations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2011 (English)In: Journal of Molecular Liquids, ISSN 0167-7322, Vol. 158, no 1, 61-67 p.Article in journal (Refereed) Published
Abstract [en]

Reverse Monte Carlo (RMC) calculations have been carried out on aqueous LiCl solutions at several concentrations, comparing experimental X-ray and neutron diffraction data with partial radial distribution functions (prdf) from Molecular Dynamics (MD) simulations based on conventional ion-ion, ion-water, and water-water pair potentials. The RMC calculations indicate that the hydration shell of the Li+ ions could be even more structured than computer simulations predict, containing at high concentrations unusually few water molecules, of the order of 2 to 3. Concerning the consistency between the structures based on potential models and diffraction data: the ion-water partial radial distribution functions (prdf) from MD are found to be consistent with the experimental data whereas the water-water and ion-ion partials are more problematic. The most serious deficiency is that at high salt concentrations the O-O prdf cannot be made consistent with the present X-ray diffraction data.

Place, publisher, year, edition, pages
2011. Vol. 158, no 1, 61-67 p.
Keyword [en]
Aqueous solutions, Lithium chloride, Reverse Monte Carlo, Molecular Dynamics
National Category
Chemical Sciences Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
URN: urn:nbn:se:uu:diva-148082DOI: 10.1016/j.molliq.2010.10.010ISI: 000286788100012OAI: oai:DiVA.org:uu-148082DiVA: diva2:401265
Available from: 2011-03-02 Created: 2011-03-01 Last updated: 2011-11-29Bibliographically approved

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