Modelling room temperature ionic liquids.
Room temperature ionic liquids (IL) composed of organic cations and inorganic anions are already being utilized for wide-ranging applications in chemistry. Complementary to experiments, computational modelling has provided reliable details into the nature of their interactions. The intra- and intermolecular structures, dynamic and transport behaviour and morphologies of these novel liquids have also been explored using simulations. The current status of molecular modelling studies is presented along with the prognosis for future work in this area.
Bhargava
B L
BL
Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA. bhargav@sas.upenn.edu
Balasubramanian
Sundaram
S
Klein
Michael L
ML