CICe21: Investigación en modelos materiales y componentes para la futura generación de baterias en movilidad

Objective:

This project proposes to use predictive simulation to address this challenge. The ultimate goal is to make realistic predictions capable of contributing significantly to the development of the material and cell architecture of future generation (Gen3b) industrial battery prototypes. To this end, different advanced modelling and simulation tools will be implemented and combined to accurately describe the characteristics of a battery at all relevant physico-chemical levels: materials, electrodes and cells. This approach is expected to be able to significantly reduce the number of experimental tests required in current characterisation protocols. This would allow guiding the overall design of batteries towards their next generations in a faster and cheaper way than with current iterative experimental methods. Models will be developed at atomistic, mesoscopic and continuum levels, in a multi-scale, systematic and standardised way. Progress will be achieved in a highly dynamic interaction combining material characterisation, innovative modelling and experimental validation. This approach will achieve the following specific objectives: 1) Accurately simulate key physico-chemical phenomena influencing battery performance at the atomistic level. The results will then be transferred to continuous models. Specific sub-objectives are to develop and validate atomistic models capable of: (i) simulate realistic charge transfer processes and their dynamics in electrolytes and interfaces; (ii) simulate how lithium ions accumulate and intercalate at heterogeneous interfaces; (iii) describe the formation of solid-electrolyte interface (SEI) layers. 2) Obtain material parameters (e.g. intercalation rates versus lithium ion concentration, ionic conductivities dependent on ion concentration and temperature, etc.) and improved models for mesoscopic simulations at the cell level. 3) Develop advanced continuum models, both electrochemical and thermal, that accurately simulate cell-level behaviour and that can be used to improve battery performance under non-standard conditions (high/low temperatures, prolonged cycling, etc.). This implies including multi-physics effects, based on physico-chemical equations and improved inter-material relationships, derived from the constant transfer of atomistic and mesoscopic phenomena to the continuous scale. 4) Validate the models by systematic and standardised measurements of basic input parameters, using experimental characterisation in different domains (time-frequency) with a variety of loading cycles designed to measure and improve the robustness of the models. 5) Practical use of the new generation cells requires the design and assembly of modules/packs to achieve the voltage and current levels required by a target application. The operating range of temperatures and thermal power generated can vary significantly from generation to generation. Advanced thermal management based on the use of dielectric liquids will be designed and experimentally validated to easily adapt the cooling power to the new thermal requirements.