Room temperature ionic liquids containing low water concentrations-a molecular dynamics study |
| |
Authors: | Porter Andrew R Liem Steven Y Popelier Paul L A |
| |
Institution: | Manchester Interdisciplinary Biocentre, The University of Manchester, Manchester, M1 7DN, UK. |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|