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 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

• 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]

• P. T. Underhill, 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)

• Yanting Wang, Sergei Izvekov, Tianying Yan, Gregory A Voth.
  Multiscale coarse-graining of ionic liquids.
  Journal of Physical Chemistry B 110(8):3564–3575, 2006.
  

• Yanting Wang, Wei Jiang, Tianying Yan, Gregory A. Voth.
  Understanding Ionic Liquids through Atomistic and Coarse-Grained Molecular Dynamics Simulations.
  Accounts of Chemical Research 40(11):1193–1199, 2007.
  [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]

• Siewert J. Marrink, H. Jelger Risselada, Serge Yefimov, D. Peter Tieleman, 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]

• 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.
  

• Luigi Delle Site, Christian Holm, Nico F. A. van der Vegt.
  Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes.
  In Multiscale Molecular Methods in Applied Chemistry, pages 251–294. Edited by B. Kirchner, J. Vrabec. Part of Topics in Current Chemistry, volume 307.
  Springer-Verlag, 2012. ISBN: 978-3-642-24968-6.
  [PDF] (1.1 MB) [DOI]

• 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]