molecular dynamics simulations; ionic liquids; vibrational density of states; charge transport; neutron scattering; proton dynamics; quasielastic neutron scattering; hydrogen bonds
Mora Cardozo Juan F., Embs J. P., Benedetto A., Ballone P. (2019), Equilibrium Structure, Hydrogen Bonding, and Proton Conductivity in Half-Neutralized Diamine Ionic Liquids, in The Journal of Physical Chemistry B
, 123(26), 5608-5625.
Burankova Tatsiana, Mora Cardozo Juan F., Rauber Daniel, Wildes Andrew, Embs Jan P. (2018), Linking Structure to Dynamics in Protic Ionic Liquids: A Neutron Scattering Study of Correlated and Single-Particle Motions, in Scientific Reports
, 8(1), 16400-16400.
Mora Cardozo Juan F., Burankova T., Embs J. P., Benedetto A., Ballone P. (2017), Density Functional Computations and Molecular Dynamics Simulations of the Triethylammonium Triflate Protic Ionic Liquid, in The Journal of Physical Chemistry B
, 121(50), 11410-11423.
Burankova Tatsiana, Simeoni Giovanna, Hempelmann Rolf, Mora Cardozo Juan F., Embs Jan P. (2016), Dynamic Heterogeneity and Flexibility of the Alkyl Chain in Pyridinium-Based Ionic Liquids, in The Journal of Physical Chemistry B
, 121(1), 240-249.
The main purpose of this project is to study dynamical processes in selected Ionic Liquids using neu-tron scattering techniques. Neutron scattering allows for accessing relaxational and vibrational dy-namics as well as diffusive motions. Molecular Dynamics simulations will supplement the obtained experimental data. We feel very confident that the combination of neutron scattering data and MD simulation results will enable a thorough understanding of the relevant dynamical processes emerging in Ionic Liquids.The neutron scattering experiments will be performed using different time-of-flight spectrometers. The use of instruments with different energy resolutions and divers dynamical ranges enables access to complementary information, and consequently gives a comprehensive picture of the dynamic land-scape on the selected IL systems. Ionic Liquids (ILs) are already used as electrolytes in energy relevant applications like batteries, superca-pacitors and fuel cells. The understanding of the molecular mechanism by which charge (proton) is transported is essential for designing new and better performing ILs. Neutron scattering techniques match the relevant time und length scales and are therefore the perfect tool for investigating these compounds. In addition neutron scattering is the tailored instrument to follow proton dynamics, due to the fact that hydrogen owns the largest incoherent scattering cross section of all elements. Finally deuteration will be used to highlight (or to weaken) the scattering contribution of specific components of the ions constituting the IL under investigation. The experiments we propose in this project will help to answer the following questions:•How does the presence of H-bonding sites influence the dynamics as seen by QENS and inelastic neutron scattering?•How does the low frequency vibrational dynamics reflect the cation-anion interaction? •Does the charge transport (proton dynamics) occur via proton hopping (Grotthuss mechanism) or vehicle mechanism? •How does the coherent/collective dynamics look like in these systems? The work planned in the framework of this project will be done on close collaboration with the group of Prof. R. Hempelmann (Saarland University, Germany) and in cooperation with Dr. M. González from the Institute Laue Langevin in Grenoble, France. The group of Prof. Hempelmann will synthesize and charac-terize all ionic liquids we intend to investigate. Together with Dr. González we will perform Molecular Dynamics simulations. The combination of both, neutron scattering experiments and Molecular Dynamics simulations will facilitate a unique approach to understand in great detail the dynamic processes in these important systems.