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]
• 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]