Systematic Refinement of Canongia Lopes-Padua Force Field for Pyrrolidinium-Based Ionic Liquids

Abstract

Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. Together with the original CL-P parameters, our force field fosters computational investigation of ionic liquids. In addition, the reported results shed more light on the chemical nature of cation-anion binding in various families of RTILs.