Structure of water-in-salt and water-in-bisalt electrolytes. Issue 18 (22nd April 2022)

• Record Type: Journal Article
• Authors: González, Miguel Angel; Akiba, Hiroshi; Borodin, Oleg; Cuello, Gabriel Julio; Hennet, Louis; Kohara, Shinji; Maginn, Edward J.; Mangin-Thro, Lucile; Yamamuro, Osamu; Zhang, Yong; Price, David L.; Saboungi, Marie-Louise
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 18(2022)
• Page Start: 10727
• Page End: 10736
• Publication Date: 2022-04-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp00537a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We report results for the structures of "water-in-salt" and "water-in-bisalt" electrolytes obtained with high-energy X-ray diffraction and polarized and unpolarized neutron diffraction, compared with two sets of Molecular Dynamics simulations. 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 H2 O and D2 O 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.