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]
• 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]