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.
@article{arxiv.1412.2556,
title = {Systematic Refinement of Canongia Lopes-Padua Force Field for Pyrrolidinium-Based Ionic Liquids},
author = {Vitaly Chaban and Julia Voroshylova},
journal= {arXiv preprint arXiv:1412.2556},
year = {2014}
}
Comments
arXiv admin note: text overlap with arXiv:1408.3730