Department of

Computational Biological Chemistry

FWF I4383N: Proton transfer in protic ionic liquids

grant holderChristian Schröder
funding period10/2020 - 09/2023


Non-flammable ionic liquids are promising candidates for future battery generations. Using ionic liquids could avoid the use of Critical Raw Materials in battery manufacturing process, which in the case of currently used lithium batteries imply uncertainty about a safe supply of these materials at a competitive cost. Ionic liquids could also solve issues with flammability of currently used electrolytes. The high viscosity of ‘conventional’ ionic liquids, however, leads to rather low electric conductivities. This drawback for many applications can be circumvented by using protic ionic liquids. The key property that distinguishes this subclass from other ionic liquids is the reversible proton transfer from an acid (proton donor) to a base (proton acceptor). Charge transport can thus be decoupled from mass transport and the low proton mass can make charges very mobile, i.e. increases the conductivity. So far, the ionic mobility and distribution of charge carriers has been widely assessed either from the average, equilibrium distribution of protons as obtained from molecular spectroscopies, or from the long-ranged transport of all charge carriers as measured via the electrolyte conductivity. Both experiments allow to classify the “ionicity”, which however led to unsatisfactory and inconsistent results.


Comparative analysis of dielectric spectra in protic ionic liquids: Experimental findings and computational molecular decomposition
Florian Joerg, Johannes Sutter, Laurens van Dam, Konstantinos Kanellopoulos, Johannes Hunger and Christian Schröder
J. Mol. Liq. (2024), in press
Protex - A Python utility for proton exchange in molecular dynamics simulations
Florian Joerg, Marcus Wieder, and Christian Schröder
Frontiers in Chemistry: Molecular Liquids (2023), 11, DOI 10.3389/fchem.2023.1140896
Polarizable molecular dynamics simulations on the conductivity of pure 1-methylimidazolium acetate systems
Florian Joerg and Christian Schröder
Phys. Chem. Chem. Phys. (2022), 24, 15245-15254
Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate
Richard Jacobi, Florian Joerg and Christian Schröder
Phys. Chem. Chem. Phys. (2022), 24, 9277-9285
Recent developments in polarizable molecular dynamics simulations of electrolyte solutions
Andras Szabadi and Christian Schröder
J. Comput. Biophys. Chem. (2021), 21, 415-429
Imprint: (as stipulated by Austrian law, MedienG 2005): S. Boresch / C. Schröder,
Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria