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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| − | + | <bibentry> brini13a </bibentry> | |
| − | + | <bibentry> underhill04a </bibentry> | |
| − | + | <bibentry> wang06b </bibentry> | |
| − | + | <bibentry> wang07c </bibentry> | |
| − | + | <bibentry> wang09h </bibentry> | |
| − | + | <bibentry> marrink07a </bibentry> | |
| − | + | <bibentry> baron07a </bibentry> | |
| − | + | <bibentry> dellesite12a </bibentry> | |
| − | + | <bibentry> roy10a </bibentry> | |
| − | + | <bibentry> roy10b </bibentry> | |
| − | + | <bibentry> breitsprecher14a </bibentry> | |
| − | + | <bibentry> breitsprecher14b </bibentry> | |
Revision as of 15:24, 12 January 2015
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- Date
- Topic
- Coarse-grained simulation models: What is left to be learned
- Speaker
Contents
- Limits and possibilities: Which systems require coarse graining, when do we need the full complexity of an all-atom simulations?
- Methods to obtain coarse-grained models for MD simulations?
- How to validate CG-Models with experiments/ab-initio methods?
- CG and multiscale approaches.
- Examplary CG-Model: The ionic liquid BMIM PF6 and its application in capacitor systems.
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 Sergei Izvekov and Tianying Yan and Gregory A Voth.
"Multiscale coarse-graining of ionic liquids.".
Journal of Physical Chemistry B 110(8)(3564–3575), 2006.
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Yanting Wang and Wei Jiang and Tianying Yan and Gregory A. Voth.
"Understanding Ionic Liquids through Atomistic and Coarse-Grained Molecular Dynamics Simulations".
Accounts of Chemical Research 40(11)(1193–1199), 2007.
[DOI]
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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]
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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]
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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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Delle Site, Luigi and Holm, Christian and van der Vegt, Nico F. A..
"Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes".
In unknown booktitle, volume 307 of Topics in Current Chemistry, pages 251–294. Editors: B. Kirchner and J. Vrabec,
Springer-Verlag, 2012.
[PDF] (2 MB) [DOI]
