How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study.
Alessandra ServaValentina MiglioratiRiccardo SpeziaPaola D'AngeloPublished in: Chemistry (Weinheim an der Bergstrasse, Germany) (2017)
A diluted solution of Ce(NO3 )3 in the protic ionic liquid (IL) ethylammonium nitrate (EAN) was investigated using molecular dynamics (MD) simulations and extended X-ray absorption fine structure (EXAFS) spectroscopy. For the first time polarizable effects were included in the MD force field to describe a heavy metal ion in a protic IL, but, unlike water, they were found to be unessential. The CeIII ion first solvation shell is formed by nitrate ions arranged in an icosahedral structure, and an equilibrium between monodentate and bidentate ligands is present in the solution. By combining distance and angular distribution functions it was possible to unambiguously identify this peculiar coordination geometry around the ions dissolved in solution. The metal ions are solvated within the polar domains of the EAN nanostructure and the dissolved salt induces almost no reorganization of the pre-existing structure of EAN upon solubilization.
Keyphrases
- ionic liquid
- molecular dynamics
- density functional theory
- nitric oxide
- heavy metals
- room temperature
- drinking water
- quantum dots
- organic matter
- high resolution
- solid state
- single molecule
- aqueous solution
- air pollution
- water soluble
- magnetic resonance imaging
- health risk
- molecular dynamics simulations
- computed tomography