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Whether from the catalogue or de novo -- explore the chemical space to find new negolyte or posolyte materials. Within a screening workflow, AI based tools can help generate and evaluate completely new compounds.
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Investigate a compound’s redox potential and its intrinsic stability utilizing first-principle methods and local reactivity analysis to identify degradation pathways.
A kinetic Monte Carlo model considers the interfacial electrochemical kinetics, the ionic transport, and the electrostatic impact to determine the overall performance and interplay of electroactive and electrode material.
The Lattice Boltzmann method used for optimizing the microstructure of the felt electrode in electrolyte convection showcases a better permeability while maintaining a similar specific surface area, maximizing the practical reactive volume.
A continuum model determines the cell performance by considering self-discharge and dissociation processes, heating effects (Joule and reaction), pressure-driven flow, and osmotic drag. The tool is adaptable to any system of interest with the necessary parameters.
Analyses the impact of manufacturing tolerances and inhomogeneities in electrode porosities at the pore scale level and provides design recommendations to optimize flow rates and minimize pressure losses.
Stack models that utilize a fully customizable geometry, allowing for individualized adjustments., can accommodate various real-life situations like blockages, current fluctuations, or manufacturing tolerances, and provide optimized solutions to enhance performance.
The ultimate determining factor is the overall cost. A standalone tool analyses at the techno-economic scale where there are opportunities to reduce expenses, either by design or the operation conditions.
Modelling for the search for new active materials for redox flow batteries