Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Atomistic simulation models: Polarizable versus classical force fields

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Datum
Thema
Atomistic simulations using classical force fields: Polarizable versus non polarizable force fields
Vortragender
Jonas Weber
Betreuer
Christian Holm, Konrad Breitsprecher

Contents

  • Intro Ionic liquids
  • Intro classical force fields (FF)
  • What type of polarizable FF exists (Drude vs. point-dipole)
  • How to parametrize FFs (polarizable and non-polarizable)
  • Input from ab-initio QM
  • Influence of polarizability on structure and dynamics on ILs
  • Mean-field model of Leontyev et al.
  • charge scaling as a polarization effect
  • Transferability of FFs

Literature