Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Charged Soft Matter I

CPP 22.5: Vortrag

Dienstag, 17. März 2015, 10:30–10:45, PC 203

Hydrogen Bond Networks in Protic Ionic Liquids — •Tobias Zentel and Oliver Kühn — Institut für Physik, Universität Rostock

To understand the physico-chemical properties of ionic liquids (ILs), the knowledge of their intermolecular interactions, which is governed by Coulomb and hydrogen bond (HB) interactions, is of utmost importance. The subclass of protic ILs has strong HBs that allow the proton to move from the cation to the anion after an exitation, thus changing the coulombic interactions decisively.

In this contribution we focus on the understanding of the correlations in the HB network dynamics in equilibrium and after excitation of an ion pair. The IL triethylammonium nitrate (tEAN) serves as a convenient example for the investigations, because it features a ’simple’ one-dimensional HB network.

The performance, w.r.t describing the HBs in ILs, of density functional based tight binding method (DFTB) is tested by comparing to ab initio simulations. The DFTB method is numerically efficient enough to perform simulations for a box consisting of 24 ion pairs with periodic boundary conditions using equilibrium and non-equilibrium starting structures. The correlated dynamics of the HB and the effect of proton transfers using molecular dynamics is investigated.