Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Coarse-grained simulation models: What is left to be learned

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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