Difference between revisions of "Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Coarse-grained simulation models: What is left to be learned"
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* Systematic versus heuristic methods to obtain coarse-grained models | * Systematic versus heuristic methods to obtain coarse-grained models | ||
* What is the range of validity of a CG model, and how to compare it to experiments/ab-initio methods? | * What is the range of validity of a CG model, and how to compare it to experiments/ab-initio methods? | ||
| − | * | + | * A specific CG-Model from Roy and Maroncelli (RM) : The ionic liquid BMIM PF6: |
| + | * Development and validity of the RM model | ||
| + | * Application of the RM to capacitor systems | ||
| + | * Comparison of the RM model to other primitive coarse-grained simulation models | ||
== Literature == | == Literature == | ||
Revision as of 16:16, 12 January 2015
More information will become available soon.
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- Date
- Topic
- Coarse-grained models for ionic liquids
- Speaker
Contents
- Intro: What is coarse-graining and who needs it?
- CG and multiscale approaches.
- Systematic versus heuristic methods to obtain coarse-grained models
- What is the range of validity of a CG model, and how to compare it to experiments/ab-initio methods?
- A specific CG-Model from Roy and Maroncelli (RM) : The ionic liquid BMIM PF6:
- Development and validity of the RM model
- Application of the RM to capacitor systems
- Comparison of the RM model to other primitive coarse-grained simulation models
Literature
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Emiliano Brini, Elena A. Algaer, Pritam Ganguly, Chunli Li, Francisco Rodriguez-Ropero, Nico F. A. van der Vegt.
Systematic coarse-graining methods for soft matter simulations - a review.
Soft Matter 9(7):2108–2119, 2013.
[PDF] (496 KB) [DOI]
-
P. T. Underhill, P. S. Doyle.
On the coarse-graining of polymers into bead-spring chains.
Journal of Non-Newtonian Fluid Mechanics 122(1):3–31, 2004.
[PDF] (513 KB)
-
Yanting Wang, W. G. Noid, Pu Liu, Gregory A. Voth.
Effective force coarse-graining.
Physical Chemistry Chemical Physics 11(12):2002–2015, 2009.
[DOI]
-
Siewert J. Marrink, H. Jelger Risselada, Serge Yefimov, D. Peter Tieleman, Alex H. de Vries.
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations.
Journal of Physical Chemistry B 111(27):7812–7824, 2007.
[DOI]
-
Riccardo Baron, Daniel Trzesniak, Alex H. de Vries, Andreas Elsener, Siewert J. Marrink, Wilfred F. van Gunsteren.
Comparison of Thermodynamic Properties of Coarse-Grained and Atomic-Level Simulation Models.
ChemPhysChem 8(3):452–461, 2007.
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Durba Roy, Nikhil Patel, Sean Conte, Mark Maroncelli.
Dynamics in an Idealized Ionic Liquid Model.
The Journal of Physical Chemistry B 114(25):8410–8424, 2010.
[PDF] (3.2 MB) [DOI]
-
Durba Roy, Mark Maroncelli.
An Improved Four-Site Ionic Liquid Model.
The Journal of Physical Chemistry B 114(39):12629–12631, 2010.
[PDF] (535 KB) [DOI]