10 papers
Poly(1,4-anthraquinone) as an Organic Cathode Material: Simulation of Observable Bonding Properties to Li, Na, Mg, and Ca
Laura Femmer, Lukas Köbbing, Juliane Heitkämper +9
Poly(1,4-anthraquinone) (P14AQ) has emerged as a promising cathode material, offering high capacity and good cycling stability, yet the atomic-scale mechanisms governing metal-ion…
Thermodynamically consistent modeling of ion exchange membranes in multi-ionic environments
Noah Lettner, Felix K. Schwab, Birger Horstmann
Ion exchange membranes are useful for a wide range of applications, including water desalination, fuel cells, and aqueous batteries. Accordingly, a variety of models for ion exchan…
Simulating Electron Transfer on Noisy Quantum Computers
Marvin Gajewski, Alejandro D. Somoza, Gary Schmiedinghoff +3
While simple spin-boson models have been realized on quantum hardware, simulating extended electronic networks with local vibrational environments remains a fundamental challenge i…
Physics-based modeling of cyclic and calendar aging of LIBs with Si-Gr composite anodes
Micha C. J. Philipp, Lukas Köbbing, Alexander Karger +3
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity…
Combining Molecular Dynamics and Experimental Methods for the Parametrization of Binary Carbonate-Based Electrolytes
Lukas Lehnert, Martin Lorenz, Maria Fernanda Juarez +4
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their par…
A Primer on Bayesian Parameter Estimation and Model Selection for Battery Simulators
Yannick Kuhn, Masaki Adachi, Micha Philipp +2
Physics-based battery modelling has emerged to accelerate battery materials discovery and performance assessment. Its success, however, is still hindered by difficulties in alignin…