Bhargava B L, Balasubramanian Sundaram, Klein Michael L
Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA.
Chem Commun (Camb). 2008 Aug 7(29):3339-51. doi: 10.1039/b805384g. Epub 2008 Jun 11.
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.
由有机阳离子和无机阴离子组成的室温离子液体（IL）已在化学领域得到广泛应用。作为实验的补充，计算建模为其相互作用的本质提供了可靠的细节。这些新型液体的分子内和分子间结构、动力学和传输行为以及形态也已通过模拟进行了探索。本文介绍了分子建模研究的现状以及该领域未来工作的前景。
