@article{TEXTUAL,
      recid = {13518},
      author = {Chen, Sijia and Voth, Gregory A.},
      title = {How Does Electronic Polarizability or Scaled-Charge Affect  the Interfacial Properties of Room Temperature Ionic  Liquids?},
      journal = {The Journal of Physical Chemistry B},
      address = {2023-01-26},
      number = {TEXTUAL},
      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, [C<sub>4</sub>mim][NTf<sub>2</sub>]. 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 dynamical properties in the interfacial,  subinterfacial, and central layers are evaluated. In  general for bulk liquids, the FixQ model predicts  too-ordered structures and too-sluggish dynamics, while the  ScaleQ model can serve as a simple cure. However, the  ScaleQ model cannot reproduce the results of the Drude  model at the interface, due to an inappropriate scaled-down  charge near the interface.},
      url = {http://knowledge.uchicago.edu/record/13518},
}