BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Ionic Liquids - From DFT to CG Simulations - Prof. Dr. Christian H
 olm\, Institute for Computational Physics\, University of Stuttgart\, Germ
 any
DTSTART:20130517T110000Z
DTEND:20130517T120000Z
UID:TALK45302@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:I will review our two main interests in ionic liquids\, which 
 are a class of interesting fluids that are composed out of mobile ions\, l
 ike 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 d
 escribe 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 reparame
 trize the partial charges. An interesting finding is\, that the total ioni
 c charge sums up to a value less than one. The second part of the talk dea
 ls with the study of the ionic double layer capacitance near an inert inte
 rface by using different coarse-grained representations of an IL.\n\n# F. 
 Dommert\, C. Holm\, _Refining classical force fields for ionic liquids: th
 eory and application to [MMIM][Cl]_\, Phys. Chem. Chem. Phys. *15*\, 2037\
 , (2013). \n# F. Dommert\, K. Wendler\, R. Berger\, L. Delle Site\, C. Hol
 m\, _Force Fields for Studying the Structure and Dynamics of Ionic Liquids
 : A Critical Review of Recent Developments_\, ChemPhysChem *13*\, 1625\, (
 2012). \n# K. Wendler\, F. Dommert\, Y.Y. Zhao\, R. Berger\, C. Holm\, L. 
 Delle Site\, _Ionic liquids studied across different scales: A computation
 al perspective_\, Faraday Discuss. *154*\, 111\, (2012). \n\n
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
END:VEVENT
END:VCALENDAR