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Investigation of the structure of concentrated NaOH aqueous solutions by combining molecular dynamics and wide-angle X-ray scattering

Amaury Coste 1 Arnaud Poulesquen 2 Olivier Diat 3 Jean-François Dufrêche 1 Magali Duvail 1
1 LMCT - Modélisation Mésoscopique et Chimie Théorique
ICSM - UMR 5257 - Institut de Chimie Séparative de Marcoule
2 LCBC - Laboratoire d’étude des Ciments et Bitumes pour le Conditionnement
DE2D - Département de recherche sur les technologies pour l'enrichissement, le démantèlement et les déchets
3 L2IA - Ions aux Interfaces Actives
ICSM - UMR 5257 - Institut de Chimie Séparative de Marcoule
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.
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https://hal.umontpellier.fr/hal-02171608
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Soumis le : mercredi 3 juillet 2019 - 09:58:16
Dernière modification le : lundi 11 octobre 2021 - 13:24:58

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Amaury Coste, Arnaud Poulesquen, Olivier Diat, Jean-François Dufrêche, Magali Duvail. Investigation of the structure of concentrated NaOH aqueous solutions by combining molecular dynamics and wide-angle X-ray scattering. Journal of Physical Chemistry B, American Chemical Society, 2019, 123 (24), pp.5121-5130. ⟨10.1021/acs.jpcb.9b00495⟩. ⟨hal-02171608⟩

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