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

• 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.
  
• 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)