How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids?

ABSTRACT: The room temperature ionic liquid (RTIL) air-liquid interface plays an important role in many applications. Herein, we present molecular dynamics simulation results for the air-liquid interface of a common RTIL, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide, [C₄mim][NTf₂]. To elucidate the effects of electronic polarizability and scaled-charge ions on the properties of the RTIL air-liquid interface, we employ three different kinds of force fields: a nonpolarizable force field (FF) with united ion charges (FixQ), a nonpolarizable FF with scaled-charge by 0.8 (ScaleQ), and a polarizable FF (Drude). To identify whether the ions reside at the interface or not, the method of identification of the truly interfacial molecules is used. The structural and dyna

SUBMITTER: Chen S 

PROVIDER: S-EPMC9924258 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature