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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{{Seminartopic | {{Seminartopic | ||
| − | |topic=Coarse-grained | + | |topic=Coarse-grained models for ionic liquids |
| − | |speaker= | + | |speaker=Kai Philippi |
|date= | |date= | ||
| − | |tutor= | + | |tutor= Konrad Breitsprecher, Christian Holm |
}} | }} | ||
== Contents == | == Contents == | ||
| − | * | + | * Intro: What is coarse-graining and who needs it? |
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* CG and multiscale approaches. | * 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 == | == Literature == | ||
| − | <bibentry> brini13a | + | <bibentry> brini13a, wang09h, baron07a,roy10a, roy10b, breitsprecher14a, breitsprecher14b, breitsprecher12a, szuttor13a </bibentry> |
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Latest revision as of 11:20, 16 January 2015
- "{{{number}}}" is not a number.
- Date
- Topic
- Coarse-grained models for ionic liquids
- Speaker
- Kai Philippi
- Tutor
- Konrad Breitsprecher, Christian Holm
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
-
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] -
Yanting Wang, W. G. Noid, Pu Liu, Gregory A. Voth.
Effective force coarse-graining.
Physical Chemistry Chemical Physics 11(12):2002–2015, 2009.
[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.
-
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] -
Konrad Breitsprecher, Peter Košovan, Christian Holm.
Coarse-grained simulations of an ionic liquid-based capacitor I: density, ion size, and valency effects.
Journal of Physics: Condensed Matter 26(28):284108, 2014.
[PDF] (1.1 MB) [DOI] -
Konrad Breitsprecher, Peter Košovan, Christian Holm.
Coarse-grained simulations of an ionic liquid-based capacitor II: asymmetry in ion shape and charge localization.
Journal of Physics: Condensed Matter 26(28):284114, 2014.
[PDF] (1.3 MB) [DOI] -
Konrad Breitsprecher.
Model simulations to calculate the electrochemichal properties of ionic liquid-based battery cells.
Master's thesis, University Stuttgart, 2012.