Department of

Computational Biological Chemistry

FP7 331932: Simulation of dielectric spectra

grant holderAss.-Prof. C. Schröder
postdoctoral fellowDr. M. Sega
funding period03/2012 -03/2015
project sum248 k €

Abstract

Extracting information on the microscopic dynamics from experimental dielectr spectra if often a daunting task and molecular dynamics simulations can provide in this sens invaluable help, in particular when a direct comparison between measured and simulated spectra can be performed. However, a large number of important relaxation processes, responsible for spectra peaks, originate from rare events, the presence of which can severly limit the potential of molecular dynamics simulations. Up until now, only standard molecular dynamics simulations have been employed to investigate dielectric spectra, and advanced methods such as "enhanced sampling techniques", which are more appropriate tool to address rare events, have not yet made their way through the dielectric scientific community. Within this project we will fill gap by complementing classical molecular dynamics simulations with metadynamics and parallel tempering in order to overcome the limitations. In our studies we focus on the glassforming liquids glycerol and on ionic liquids.

International collaborations

  • Prof. F. Kremer (University of Leipzig)
  • Prof. A. Arnold (University of Stuttgart)
  • Prof. D. Cremer (University of Dallas)
  • Prof. P. Jedlovszky (University of Budapest)
  • Dr. M. Sbragaglia (University of Rome)
  • Dr. S. Kantotovich (University of Vienna)
  • Prof. C. Likos (University of Vienna)
  • Dr. I. Coluzza (University of Vienna)

Publications

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study
Marcello Sega and Christian Schroeder, THE JOURNAL OF PHYSICAL CHEMISTRY A (2014), 119: 1539
On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarisation
Christian Schroeder, Marcello Sega, Michael Schmollngruber, Elias Gailberger, Daniel Braun, and Othmar Steinhauser, THE JOURNAL OF CHEMICAL PHYSICS (2014), 140 : 204505
Communication:: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions
M. Sega, S. S. Kantorovich, C. Holm and A. Arnold, THE JOURNAL OF CHEMICAL PHYSICS (2014), 140 : 211101
Imprint: (as stipulated by austrian law, MedienG 2005): O. Steinhauser / S. Boresch, Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria