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Investigation of the Structure of Concentrated NaOH Aqueous Solutions by Combining Molecular Dynamics and Wide-Angle X-ray Scattering
Abstract : Classical molecular dynamics has been performed with explicit polarization on NaOH aqueous solutions from 0.5 mol L–1 up to 9.7 mol L–1. We adapted a force field of OH– for polarizable simulation in order to reproduce the NaOH structural and thermodynamics properties in aqueous solutions. A good agreement between theoretical and experimental results has been found. Wide-angle X-ray scattering (WAXS) intensities issued from molecular dynamics are compared to experimental ones measured on Synchrotron facilities. The structure of the first coordination shell of Na+ has been studied to determine the variation of the oxygen number and hydroxide oxygen around the cation. In addition, Na+–OH– McMillan-Mayer potential issued from molecular dynamics simulations has been calculated and allows for calculating Na+–OH– pair association constant of 0.1 L mol–1, which is in good agreement with the experiments.
https://hal.umontpellier.fr/hal-02171608
Contributeur : Magali Duvail <>
Soumis le : mercredi 3 juillet 2019 - 09:58:16
Dernière modification le : jeudi 26 mars 2020 - 09:34:02
Contributeur : Magali Duvail <>
Soumis le : mercredi 3 juillet 2019 - 09:58:16
Dernière modification le : jeudi 26 mars 2020 - 09:34:02