Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Coarse-grained simulation models: What is left to be learned
From ICPWiki
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- 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
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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]
-
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.
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Roy, Durba and Patel, Nikhil and Conte, Sean and Maroncelli, Mark.
"Dynamics in an Idealized Ionic Liquid Model".
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".
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]
-
Konrad Breitsprecher.
"Model simulations to calculate the electrochemichal properties of ionic liquid-based battery cells".
Master's thesis, University Stuttgart, 2012.
-
Kai Szuttor.
"Computational Investigations of a Coarse-grained Model for the Ionic Liquid [BMIM][PF6]".
2013.
[PDF] (5 MB)