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

• Emiliano Brini, Elena A. Algaer, Pritam Ganguly, Chunli Li, Francisco Rodriguez-Ropero, Nico F. A. van der Vegt.
  Systematic coarse-graining methods for soft matter simulations - a review.
  Soft Matter 9(7):2108–2119, 2013.
  [PDF] (496 KB) [DOI]
• Yanting Wang, W. G. Noid, Pu Liu, Gregory A. Voth.
  Effective force coarse-graining.
  Physical Chemistry Chemical Physics 11(12):2002–2015, 2009.
  [DOI]
• Riccardo Baron, Daniel Trzesniak, Alex H. de Vries, Andreas Elsener, Siewert J. Marrink, Wilfred F. van Gunsteren.
  Comparison of Thermodynamic Properties of Coarse-Grained and Atomic-Level Simulation Models.
  ChemPhysChem 8(3):452–461, 2007.
  
• Durba Roy, Nikhil Patel, Sean Conte, Mark Maroncelli.
  Dynamics in an Idealized Ionic Liquid Model.
  The Journal of Physical Chemistry B 114(25):8410–8424, 2010.
  [PDF] (3.2 MB) [DOI]
• Durba Roy, Mark Maroncelli.
  An Improved Four-Site Ionic Liquid Model.
  The Journal of Physical Chemistry B 114(39):12629–12631, 2010.
  [PDF] (535 KB) [DOI]
• Konrad Breitsprecher, Peter Košovan, 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] (1.1 MB) [DOI]
• Konrad Breitsprecher, Peter Košovan, 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] (1.3 MB) [DOI]
• Konrad Breitsprecher.
  Model simulations to calculate the electrochemichal properties of ionic liquid-based battery cells.
  Master's thesis, University Stuttgart, 2012.