solvation shell | Ricerc@Sapienza

On the coordination of Zn2+ion in Tf2N-based ionic liquids: Structural and dynamic properties depending on the nature of the organic cation

A synergic approach combining molecular dynamics (MD) simulations and X-ray absorption spectroscopy has been used to investigate diluted solutions of zinc bis(trifluoromethanesulfonyl)imide (Zn(Tf2N)2) in Tf2N- based ionic liquids (ILs) having different organic cations, namely the 1-butyl-3-methylimidazolium ([C4(mim)]+), 1,8-bis(3-methylimidazolium-1-yl)octane ([C8(mim)2]2+), N,N,N-trimethyl-N-(2-hydroxyethyl)ammonium ([Choline]+) and butyltrimethylammonium ([BTMA]+) ions.

Structure of water in Zn2+ aqueous solutions from ambient conditions up to the gigapascal pressure range: A XANES and molecular dynamics study

The structural modifications induced on a 0.5 M Zn2+ aqueous solution by increasing the pressure to 6.4 GPa were investigated using a combination of X-ray absorption near edge structure (XANES) spectroscopy and molecular dynamics (MD) simulations. The Zn K-edge XANES experimental spectra show two different trends depending on the pressure and temperature conditions of the system. On the one hand, when the pressure is increased to 1.0 GPa while keeping the temperature at 300 K, the highly structured nature of Zn2+ second hydration shell is preserved.