E-mail a Wiley Online Library Link

Dr. Thorsten Köddermann, Prof. Dirk Reith and Prof. Ralf Ludwig Comparison of Force Fields on the Basis of Various Model Approaches—How To Design the Best Model for the [CnMIM][NTf2] Family of Ionic Liquids ChemPhysChem 14

Version of Record online: 13 AUG 2013 | DOI: 10.1002/cphc.201300486

Thumbnail image of graphical abstract

Lower the force field! A test to determine how researchers can benefit from semiautomated optimization procedures if using parametrized classical force fields is performed. Two united-atom force fields for 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [CnMIM][NTf2] (n=1, 2, 4, 6, 8) ionic liquids are developed that save simulation time and disk space. All simulated properties are in excellent agreement with the experimental values.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf

Required = Required Field