Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Dnamical properties of ionic liquids

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Date

Topic

Dynamical properties of ionic liquids

Speaker

Tutor

Konrad Breitsprecher, Christian Holm

Contents

• dynamical properties on the all atom level
• description of Algorithms to measure diffusivity, conductivity, dielectric spectrum
• how sensitively do the transport properties depend on the used force-fields (polarizable vs. non-polarizable)
• comparisons of simulations with experiments

Literature

• T. Yan, C. J. Burnham, M. G. DelPopolo, G. A. Voth.
  Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability.
  The Journal of Physical Chemistry B 108(32):11877–11881, 2004.
  [PDF] (108 KB) [DOI]
• Marcello Sega, Sofia S. Kantorovich, Axel Arnold, Christian Holm.
  On the Calculation of the Dielectric Properties of Liquid Ionic Systems.
  In Recent Advances in Broadband Dielectric Spectroscopy, pages 103–122. Edited by Yuri P. Kalmykov. Part of NATO Science for Peace and Security Series B: Physics and Biophysics.
  Springer Netherlands, 2013. ISBN: 978-94-007-5011-1.
  [PDF] (903 KB) [DOI]
• Marcello Sega, Sofia S. Kantorovich, Christian Holm, Axel Arnold.
  Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions.
  The Journal of Chemical Physics 140(21):211101, 2014.
  [PDF] (1.2 MB) [DOI]