Difference between revisions of "Hauptseminar Theorie und Simulation der weichen Materie WS 2014/2015/Dnamical properties of ionic liquids"
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* comparisons of simulations with experiments | * comparisons of simulations with experiments | ||
== Literature == | == Literature == | ||
| − | <bibentry>schroeder09a,schroeder10a,sega13a,sega14a,yan04a | + | <bibentry>schroeder09a,schroeder10a,sega13a,sega14a,yan04a </bibentry> |
<bibentry> | <bibentry> | ||
dommert12a,dommert13b,dommert14a,schroeder10b,leontyev09a,lamoureux03a,anisimov05a | dommert12a,dommert13b,dommert14a,schroeder10b,leontyev09a,lamoureux03a,anisimov05a | ||
</bibentry> | </bibentry> | ||
Revision as of 17:29, 12 January 2015
More information will become available soon.
- "{{{number}}}" is not a number.
- 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
- Entry "schroeder09a" not found!
- Entry "schroeder10a" not found!
-
Sega, Marcello and Kantorovich, Sofia S. and Arnold, Axel and Holm, Christian.
"On the Calculation of the Dielectric Properties of Liquid Ionic Systems".
In Recent Advances in Broadband Dielectric Spectroscopy, volume of NATO Science for Peace and Security Series B: Physics and Biophysics, pages 103–122. Editors: Kalmykov, Yuri P.,
Springer Netherlands, 2013.
[PDF] (903 KB) [DOI] -
Sega, Marcello and Kantorovich, Sofia S. and Holm, Christian and Arnold, Axel.
"Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions".
The Journal of Chemical Physics 140(21)(211101), 2014.
[PDF] (2 MB) [DOI] -
T. Yan and C. J. Burnham and M. G. DelPopolo and 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]
-
Florian Dommert and Katharina Wendler and Robert Berger and Luigi Delle Site and Christian Holm.
"Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments".
ChemPhysChem 13(7)(1625–1637), 2012.
[PDF] (691 KB) [DOI] -
Dommert, Florian.
"From the inhomogeneous electron gas to classical force fields : a multi-scale model for ionic liquids".
Dissertation, Universitätsbibliothek der Universität Stuttgart, Holzgartenstr. 16, 70174 Stuttgart, mar, 2013.
[PDF] (7 MB) [URL] -
Dommert, Florian and Wendler, Katharina and Qiao, Baofu and Delle Site, Luigi and Holm, Christian.
"Generic force fields for ionic liquids".
Journal of Molecular Liquids 192(32–37), 2014.
[PDF] (711 KB) [DOI] - Entry "schroeder10b" not found!
-
I. V. Leontyev and A. A. Stuchebrukhov.
"Electronic continuum model for molecular dynamics simulations".
The Journal of Chemical Physics 130(8)(085102), 2009.
[PDF] (491 KB) -
Lamoureux, Guillaume and Roux, Benoît.
"Modeling induced polarization with classical drude oscillators: Theory and molecular dynamics simulation algorithm".
The Journal of Chemical Physics 119(6)(3025–3039), 2003.
[PDF] (377 KB) [DOI] -
Victor M. Anisimov and Guillaume Lamoureux and Igor V. Vorobyov and Niu Huang and Benoit Roux and Alexander D. MacKerell, Jr..
"Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator".
Journal of Chemical Theory and Computation 1(153–168), 2005.
[PDF] (456 KB) [DOI]