Local Microscopic Structure of the Biocompatible Cholinium Glycinate Ionic Liquid

Atomistic molecular dynamics simulations have been used to study the local structure and hydrogen bonds (H-bonds) in the neat cholinium glycinate ionic liquid (IL), [Cho][Gly]. The microscopic structural details has been determined by calculation of the radial, spatial, angular, and combined distribution functions. For more local structural clarity, the main relative orientations of the nearest neighbors have been investigated. We observed that the adjacent [Cho]+ cations are often antiparallel relative to each other, while in the cationic trimer, a perpendicular orientation is also distinguished. [Gly]- has the role of a bridge between two [Cho]+ cations in the liquid phase.