Room temperature ionic liquids containing low water concentrations-a molecular dynamics study

Phys Chem Chem Phys. 2008 Aug 7;10(29):4240-8. doi: 10.1039/b718011j. Epub 2008 May 30.

Abstract

We have performed classical molecular dynamics to study the properties of a water-miscible and a water-immiscible room-temperature ionic liquid when mixed with small quantities of water. The two ionic liquids consist of the same 1-ethyl-3-methylimidazolium ([EMIM]) cation combined with either the boron tetrafluoride ([BF(4)]) or bis(trifluoromethylsulfonyl)imide ([NTf(2)]) anion. It is found that, in both ionic liquids, water clusters of varying sizes are typically hydrogen bonded to two anions with the cation playing a minor role. We also highlight the difficulties of obtaining dynamic quantities such as self-diffusion coefficients from simulations of such viscous systems.

Publication types

  • Research Support, Non-U.S. Gov't