Molecular Dynamics Simulations of $Na^+$ in Ionic Liquids

The main aim of this CERN Summer Student Programme project was to prepare snapshots of alkali metal cations in water and ionic liquids for subsequent quantum chemical calculations of NMR shielding constants. Force-field molecular dynamics were used to obtain information about coordination spheres of $Na^+$ cation in $[BMIM]^+$ $[HCOO]^-$ ionic liquid. Extracted structures from force-field molecular dynamics simulations were subsequently used in quantum chemical calculations of absolute NMR shielding constants. Computationally predicted values of NMR shielding constants would serve as a theoretical support for experimental values obtained from β-NMR experiment at ISOLDE.