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Ionic Liquids - From DFT to CG Simulations

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If you have a question about this talk, please contact Dr. Judith B. Rommel.

I will review our two main interests in ionic liquids, which are a class of interesting fluids that are composed out of mobile ions, like a molten salt, but at ambient temperatures. The first topic will deal with the construction of an accurate force-field that should be able to describe statics and dynamics of an ionic liquid at the all-atom scale [1-3]. To this end we are using ab-initio simulation data as input to reparametrize the partial charges. An interesting finding is, that the total ionic charge sums up to a value less than one. The second part of the talk deals with the study of the ionic double layer capacitance near an inert interface by using different coarse-grained representations of an IL.

  1. F. Dommert, C. Holm, Refining classical force fields for ionic liquids: theory and application to [MMIM][Cl], Phys. Chem. Chem. Phys. 15, 2037, (2013).
  2. F. Dommert, K. Wendler, R. Berger, L. Delle Site, C. Holm, Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments, ChemPhysChem 13, 1625, (2012).
  3. K. Wendler, F. Dommert, Y.Y. Zhao, R. Berger, C. Holm, L. Delle Site, Ionic liquids studied across different scales: A computational perspective, Faraday Discuss. 154, 111, (2012).

This talk is part of the Theoretical Chemistry Informal Seminars series.

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