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 16:54, 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?
- 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
-
Brini, Emiliano and Algaer, Elena A. and Ganguly, Pritam and Li, Chunli and Rodriguez-Ropero, Francisco and van der Vegt, Nico F. A..
"Systematic coarse-graining methods for soft matter simulations - a review".
Soft Matter 9(2108–2119), 2013.
[PDF] (496 KB) [DOI] -
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) -
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] -
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.
-
Roy, Durba and Patel, Nikhil and Conte, Sean and Maroncelli, Mark.
"Dynamics in an Idealized Ionic Liquid Model".
The Journal of Physical Chemistry B 114(25)(8410–8424), 2010.
[PDF] (4 MB) [DOI] -
Roy, Durba and Maroncelli, Mark.
"An Improved Four-Site Ionic Liquid Model".
The Journal of Physical Chemistry B 114(39)(12629–12631), 2010.
[PDF] (535 KB) [DOI] -
Konrad Breitsprecher and Peter Košovan and 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] (2 MB) [DOI] -
Konrad Breitsprecher and Peter Košovan and 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] (2 MB) [DOI]