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
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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
-
P. T. Underhill and 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)
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Yanting Wang and W. G. Noid and Pu Liu and Gregory A. Voth.
"Effective force coarse-graining".
Physical Chemistry Chemical Physics 11(12)(2002–2015), 2009.
[DOI]
-
Siewert J. Marrink and H. Jelger Risselada and Serge Yefimov and D. Peter Tieleman and 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 and Daniel Trzesniak and Alex H. de Vries and Andreas Elsener and Siewert J. Marrink and Wilfred F. van Gunsteren.
"Comparison of Thermodynamic Properties of Coarse-Grained and Atomic-Level Simulation Models".
ChemPhysChem 8(3)(452–461), 2007.
