Long-Lived Weak Ion Pairs in Ionic Liquids: An Insight from All-Atom Molecular Dynamics Simulations.

Abstract

The microstructure and local dynamics of ions in room-temperature ionic liquids (RTILs) have drawn a lot of attention due to their extensive potential applications in numerous fields. It is well-known that the widely used definitions of ion pairs (IPs) cannot reflect the full picture of RTILs. In this study, we find a universal residence time (τMR), which is regardless of the number of counterions in the first solvation shell in RTILs. Inspired by this, we propose a weak IP (WIP) model from a spatiotemporal perspective and demonstrate that the WIPs are long-lived and that their lifetimes obey a log-normal distribution, which is different from the literature. In addition, the electrostatic interactions are the main factors in the formation of WIPs, and the reorientations of ions are vital to the ruptures of WIPs. This research provides a new perspective for understanding the microstructural and dynamical properties of RTILs.