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Chialvo AA, Simonson JM. Ion association in aqueous LiCl solutions at high concentration: predicted results via molecular simulation. J Chem Phys. 2006;124(15):154509doi: 10.1063/1.2186641.
Chialvo, A. A., & Simonson, J. M. (2006). Ion association in aqueous LiCl solutions at high concentration: predicted results via molecular simulation. The Journal of chemical physics, 124(15), 154509. https://doi.org/10.1063/1.2186641
Chialvo, Ariel A, and Simonson, J Michael. "Ion association in aqueous LiCl solutions at high concentration: predicted results via molecular simulation." The Journal of chemical physics vol. 124,15 (2006): 154509. doi: https://doi.org/10.1063/1.2186641
Chialvo AA, Simonson JM. Ion association in aqueous LiCl solutions at high concentration: predicted results via molecular simulation. J Chem Phys. 2006 Apr 21;124(15):154509. doi: 10.1063/1.2186641. PMID: 16674244.
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J Chem Phys. 2006 Apr 21;124(15):154509. doi: 10.1063/1.2186641.

Ion association in aqueous LiCl solutions at high concentration: predicted results via molecular simulation.

The Journal of chemical physics

Ariel A Chialvo, J Michael Simonson

Affiliations

  1. Chemical Sciences Division, Aqueous Chemistry and Geochemistry Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110, USA. [email protected]

PMID: 16674244 DOI: 10.1063/1.2186641

Abstract

We perform molecular dynamics simulations to study the ionic solvation and association behavior in concentrated aqueous LiCl solutions at ambient conditions, including consideration of expected signatures of ion pairing that might be found in neutron diffraction experiments with isotopic substitution. The ten possible pair radial distribution functions that define the microstructure of the systems are determined and used to assess the first-order difference of the neutron-weighted correlation functions for these solutions in heavy and null water. Then, both sets of correlation functions are applied to the interpretation of the ion's local environment in terms of the location of the relevant peaks and the penetration of ions into the counterion solvation shells as a signature of ion-pair formation. Finally, we illustrate how first-order difference experiments involving null and heavy water might be used to assess the magnitude of the M(v+) - X(v-) ion-pair formation for a salt M(v+)X(n) v- in an aqueous solution, provided the significant experimental challenges in these studies could be overcome.

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