2014-Sustainable Industrial Processing Summit
SIPS 2014 Volume 6: Rare Earths & Ionic Liquids
| Editors: | Kongoli F |
| Publisher: | Flogen Star OUTREACH |
| Publication Year: | 2014 |
| Pages: | 432 pages |
| ISBN: | 978-1-987820-08-9 |
| ISSN: | 2291-1227 (Metals and Materials Processing in a Clean Environment Series) |
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Theoretical Description of Ionic liquids: from Molecule to Real System
Zehra Akdeniz1;1PIRI REIS UNIVERSITY, Istanbul, Turkey;
Type of Paper: Regular
Id Paper: 117
Topic: 11
Abstract:
Potential modeling studies on ionic liquids using local structure analysis have an important role in understanding the liquid structure. The ultimate target of these studies is to find a good potential for Molecular Dynamics (MD) simulations that can be transferable between different systems. MD simulation studies, which employ two-body interionic polarizable potentials obtained by experimental data fitting, gave successful structural and spectral results with real systems. In this talk, it will be shown that in certain cases, where two-body interactions are inadequate to fully describe the system properties, ab initio density functional calculations might be very helpful in the local structure analysis part of the potential modeling studies. Using case studies, it is also aimed to compare the results of the MD simulations, where polarizable interaction potentials are derived from ab initio calculations with the simulation results where empirical polarizable ion interaction potentials are used. Structural and spectral results will be discussed comparatively using the examples of liquid cryolite, AuCl3 and halides of the Group 12 metals.