Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: application to an ionic liquid.

Combining simulation and model theories, this paper analyses the impact of pair dynamics on the intermolecular nuclear Overhauser effect (NOE) in liquids. For the first time, we give a distance resolved NOE. When applied to the ionic liquid 1-ethyl-3-methyl-imidazolium tetrafluoroborate the NOE turns out to be of long-range nature.

Computational studies of ionic liquids: size does matter and time too.

Taking the molecular ionic liquid 1-ethyl-3-methylimidazolium triflate as a reference system, the size and time dependence of molecular dynamics simulation studies is analyzed in a systematic way. Based on an all atom force field, trajectories of 70 ns length, covering samples of 8-2000 ion pairs, were generated and analyzed in terms of structure as well as single particle and collective dynamics. Although 50 ion pairs seemed sufficient for structure, at least 500 ion pairs were needed for the correct handling of dynamics.