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]