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What Far‐Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations |
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| Authors: | Thorsten Köddermann Dr. Koichi Fumino Dr. Ralf Ludwig Prof. Dr. José N. Canongia Lopes Prof. Dr. Agílio A. H. Pádua Prof. Dr. |
| Affiliation: | 1. Abteilung Physikalische Chemie, Institut für Chemie, Universit?t Rostock, Dr.‐Lorenz‐Weg 1, 18051 Rostock (Germany), Fax:(+49)?381?498?6524;2. Algorithmen und Wissenschaftliches Rechnen, Fraunhofer Institut, Schloss Birlinghoven, 53754 St. Augustin (Germany);3. Leibniz‐Institut für Katalyse an der Universit?t Rostock, A.‐Einstein‐Str. 29a, 18059 Rostock (Germany);4. Centro de Química Estrutural, Instituto Superior Técnico, 1049 001 Lisboa (Portugal), Fax:(+351)?218?464455;5. Laboratoire de Thermodynamique des Solutions et des Polyméres, Université Blaise Pascal/CNRS, Clermont‐Ferrand (France), Fax:(+33)?473?405328 |
| Abstract: | Symbiosis: Far‐infrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).  |
| Keywords: | IR spectroscopy force fields hydrogen bonds ionic liquids molecular dynamics |