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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{{Seminartopic
 
{{Seminartopic
|topic=Coarse-grained simulation models: What is left to be learned
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|topic=Coarse-grained models for ionic liquids
|speaker=
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|speaker=Kai Philippi
 
|date=
 
|date=
|tutor=
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|tutor= Konrad Breitsprecher, Christian Holm
 
}}
 
}}
  
 
== Contents ==
 
== Contents ==
* Limits and possibilities: Which systems require coarse graining, when do we need the full complexity of an all-atom simulations?
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* Intro: What is coarse-graining and who needs it?
* Methods to obtain coarse-grained models for MD simulations?
 
* How to validate CG-Models with experiments/ab-initio methods?
 
 
* CG and multiscale approaches.
 
* CG and multiscale approaches.
* Examplary CG-Model: The ionic liquid BMIM PF6 and its application in capacitor systems.
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* 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 ==
 
== Literature ==
  
* <bibentry> brini13a </bibentry>
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<bibentry> brini13a, wang09h, baron07a,roy10a, roy10b, breitsprecher14a, breitsprecher14b, breitsprecher12a, szuttor13a </bibentry>
* <bibentry> underhill04a </bibentry>
 
* <bibentry> wang06b </bibentry>
 
* <bibentry> wang07c </bibentry>
 
* <bibentry> wang09h </bibentry>
 
* <bibentry> marrink07a </bibentry>
 
* <bibentry> baron07a </bibentry>
 
* <bibentry> dellesite12a </bibentry>
 
* <bibentry> breitsprecher14a </bibentry>
 
* <bibentry> breitsprecher14b </bibentry>
 
* <bibentry> roy10a </bibentry>
 
* <bibentry> roy10b </bibentry>
 

Latest revision as of 11:20, 16 January 2015

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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