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

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Date
Topic
Atomistic simulations using classical force fields: Polarizable versus non polarizable force fields
Speaker
Jonas Weber
Tutor
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

    • Florian Dommert and Katharina Wendler and Robert Berger and Luigi Delle Site and Christian Holm.
      "Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments".
      ChemPhysChem 13(7)(1625–1637), 2012.
      [PDF] (691 KB) [DOI]
    • Dommert, Florian.
      "From the inhomogeneous electron gas to classical force fields : a multi-scale model for ionic liquids".
      Dissertation, Universitätsbibliothek der Universität Stuttgart, Holzgartenstr. 16, 70174 Stuttgart, mar, 2013.
      [PDF] (7 MB) [URL]
    • Dommert, Florian and Wendler, Katharina and Qiao, Baofu and Delle Site, Luigi and Holm, Christian.
      "Generic force fields for ionic liquids".
      Journal of Molecular Liquids 192(32–37), 2014.
      [PDF] (711 KB) [DOI]
    • Entry "schroeder10b" not found!
    • I. V. Leontyev and A. A. Stuchebrukhov.
      "Electronic continuum model for molecular dynamics simulations".
      The Journal of Chemical Physics 130(8)(085102), 2009.
      [PDF] (491 KB)
    • Lamoureux, Guillaume and Roux, Benoît.
      "Modeling induced polarization with classical drude oscillators: Theory and molecular dynamics simulation algorithm".
      The Journal of Chemical Physics 119(6)(3025–3039), 2003.
      [PDF] (377 KB) [DOI]
    • Victor M. Anisimov and Guillaume Lamoureux and Igor V. Vorobyov and Niu Huang and Benoit Roux and Alexander D. MacKerell, Jr..
      "Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator".
      Journal of Chemical Theory and Computation 1(153–168), 2005.
      [PDF] (456 KB) [DOI]
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