Ce3+and La3+ions in ethylammonium nitrate: A XANES and molecular dynamics investigation

Diluted solutions of Ce(NO3)3and La(NO3)3in ethylammonium nitrate (EAN) were investigated using molecular dynamics (MD) simulations and X-ray absorption near edge structure (XANES) spectroscopy. New La-O and Ce-O Lennard-Jones parameters were optimized to provide an accurate atomistic description of the nitrato complexes at low computational cost. XANES spectra analysis, along with radial and combined distance-angle distributions from MD simulations, indicate that the main metal species in solution is an icosahedral nitrato complex with a 12-fold cation-oxygen coordination and an equilibrium between monodentate and bidentate ligands.