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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Revision as of 14:45, 12 January 2015
More information will become available soon.
- "{{{number}}}" is not a number.
- 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?
- Examplary CG-Model: The ionic liquid BMIM PF6 and its application to capacitor systems.
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]
-
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.
-
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]