Difference between revisions of "Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Atomistic simulation models: Polarizable versus classical force fields"
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== Contents == | == Contents == | ||
| − | Intro Ionic liquids | + | * Intro Ionic liquids |
| − | Intro classical force fields | + | * 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 == | == Literature == | ||
Revision as of 17:14, 12 January 2015
More information will become available soon.
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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]