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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

Article first published online: 13 AUG 2013 | DOI: 10.1002/cphc.201300486

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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.

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