Structure Factor of EuCl$_3$ Aqueous Solutions via Coupled Molecular Dynamics Simulations and Integral Equations

Raj-Kumar Ramamoorthy (1) , Maximilien Levesque (2) , Luc Belloni (1) , David Carriere (1)

1 LIONS - Laboratoire Interdisciplinaire sur l'Organisation Nanométrique et Supramoléculaire
2 Département de Chimie - ENS Paris

Identifying the structure of an aqueous solution is essential to rationalize various phenomena such as crystallization in solution, chemical reactivity, extraction of rare earth elements, etc.. Despite this, the efforts to describe the structure of an aqueous solution have been hindered by the difficulty to retrieve structural data both from experiments and simulations. To overcome this, first, under-saturated EuCl$_3$ aqueous solutions of concentrations varying from 0.15 to 1.8 mol/kg were studied using X-ray scattering. Second, for the first time, the theoretical X-ray signal of 1.8 mol/kg EuCl$_3$ aqueous solution was simulated, with precise details for the complete range of scattering vectors using coupled molecular dynamics and hypernetted chain integral equations, and satisfactorily compared with the 1.8 mol/kg experimental X-ray scattering signal. The theoretical calculations demonstrate that the experimental structure factor is dominated by the Eu$^{3+}$-Eu$^{3+}$ correlations

Domaines: Matériaux

Raj-Kumar Ramamoorthy, Maximilien Levesque, Luc Belloni, David Carriere. Structure Factor of EuCl$_3$ Aqueous Solutions via Coupled Molecular Dynamics Simulations and Integral Equations. Journal of Physical Chemistry B, 2020, 124, pp.1787-1793. ⟨10.1021/acs.jpcb.9b11537⟩. ⟨cea-02476063⟩