Issue 18, 2022

Structure of water-in-salt and water-in-bisalt electrolytes

Abstract

We report a systematic diffraction study of two “water-in-salt” electrolytes and a “water-in-bisalt” electrolyte combining high-energy X-ray diffraction (HEXRD) with polarized and unpolarized neutron diffraction (ND) on both H2O and D2O solutions. The measurements provide three independent combinations of correlations between the different pairs of atom types that reveal the short- and intermediate-range order in considerable detail. The ND interference functions show pronounced peaks around a scattering vector Q ∼ 0.5 Å−1 that change dramatically with composition, indicating significant rearrangements of the water network on a length scale around 12 Å. The experimental results are compared with two sets of Molecular Dynamics (MD) simulations, one including polarization effects and the other based on a non-polarizable force field. The two simulations reproduce the general shapes of the experimental structure factors and their changes with concentration, but differ in many detailed respects, suggesting ways in which their force fields might be modified to better represent the actual systems.

Graphical abstract: Structure of water-in-salt and water-in-bisalt electrolytes

Supplementary files

Article information

Article type
Paper
Submitted
01 Feb 2022
Accepted
13 Apr 2022
First published
15 Apr 2022

Phys. Chem. Chem. Phys., 2022,24, 10727-10736

Structure of water-in-salt and water-in-bisalt electrolytes

M. A. González, H. Akiba, O. Borodin, G. J. Cuello, L. Hennet, S. Kohara, E. J. Maginn, L. Mangin-Thro, O. Yamamuro, Y. Zhang, D. L. Price and M. Saboungi, Phys. Chem. Chem. Phys., 2022, 24, 10727 DOI: 10.1039/D2CP00537A

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