2024/01/12 by Stephan Sinzig, Sinzig, Stephan, Christoph P. Schmidt +3
Chemistry · Engineering · #Advanced Battery Materials and Technologies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Membrane Separation and Gas Transport #Zeolite Catalysis and Synthesis
paper · pdf · doi:10.48550/arxiv.2401.06454
openalex publication_date 2024/01/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A formulation is presented to efficiently model ionic conduction inside, i.e. across and along, grain boundaries. Efficiency and accuracy is achieved by reducing it to a two-dimensional manifold while guaranteeing the conservation of mass and charge at the intersection of multiple grain boundaries. The formulation treats the electric field and the electric current as independent solution variables. We elaborate on the numerical challenges this formulation implies and compare the computed solution with results from an analytical solution by quantifying the convergence towards the exact solution. Towards the end of this work, the model is firstly applied to setups with extreme values of crucial parameters of grain boundaries to study the influence of the ionic conduction in the grain boundary on the overall battery cell voltage and, secondly, to a realistic microstructure to show the capabilities of the formulation.