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Article Dans Une Revue Journal of Physical Chemistry B Année : 2019

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

Résumé

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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Dates et versions

hal-02171608 , version 1 (03-07-2019)

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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, 2019, 123 (24), pp.5121-5130. ⟨10.1021/acs.jpcb.9b00495⟩. ⟨hal-02171608⟩
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