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Multi-scale modelling of uranyl chloride solutions

Abstract : Classical molecular dynamics simulations with explicit polarization have been successfully used to determine the structural and thermodynamic properties of binary aqueous solutions of uranyl chloride (UO2Cl2). Concentrated aqueous solutions of uranyl chloride have been studied to determine the hydration properties and the ion-ion interactions. The bond distances and the coordination number of the hydrated uranyl are in good agreement with available experimental data. Two stable positions of chloride in the second hydration shell of uranyl have been identified. The UO22+-Cl− association constants have also been calculated using a multi-scale approach. First, the ion-ion potential averaged over the solvent configurations at infinite dilution (McMillan-Mayer potential) was calculated to establish the dissociation/association processes of UO22+-Cl− ion pairs in aqueous solution. Then, the association constant was calculated from this potential. The value we obtained for the association constant is in good agreement with the experimental result (KUO2Cl+ = 1.48 l mol−1), but the resulting activity coefficient appears to be too low at molar concentration.
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Soumis le : mercredi 30 janvier 2019 - 14:08:51
Dernière modification le : lundi 11 octobre 2021 - 13:24:56




Thanh-Nghi Nguyen, Magali Duvail, Arnaud Villard, John Jairo Molina, Philippe Guilbaud, et al.. Multi-scale modelling of uranyl chloride solutions. Journal of Chemical Physics, American Institute of Physics, 2015, 142 (2), pp.024501. ⟨10.1063/1.4905008⟩. ⟨hal-02000182⟩



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