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, Katharina Wendler, Robert Berger, Luigi Delle Site, 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]
  • Florian Dommert.
    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] (6.6 MB) [URL]
  • Florian Dommert, Katharina Wendler, Baofu Qiao, Luigi Delle Site, Christian Holm.
    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, A. A. Stuchebrukhov.
    Electronic continuum model for molecular dynamics simulations.
    The Journal of Chemical Physics 130(8):085102, 2009.
    [PDF] (491 KB)
  • Guillaume Lamoureux, Benoît Roux.
    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, Guillaume Lamoureux, Igor V. Vorobyov, Niu Huang, Benoit Roux, 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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