BatCAT project deliverable 2.1: Simulation campaign plan

This document constitutes the first step in the activity of the multiphysics modelling and simulation workpackage (WP2) and delivers a plan of the simulations that are to be performed throughout the duration of the project. These models are the ones that have been identified to be the most important in the representation of the whole process regarding both the manufacturing step and the operation (i.e. charge/discharge) phase of the two use cases considered: Vanadium redox-flow batteries (VRFB) and Lithium (and Sodium)-ion batteries. The necessary groundwork for the preparation of this simulation campaign plan is found in the finalized deliverables D6.1 regarding the use-case requirements, and D4.1 regarding the data and infrastructure requirements. The first crucial step was to expand and detail the work which was present in a seminal form in D6.1 on the identification of the most important phases of these processes and the more important quantities to be considered: Both in terms of them being important metrics for the evaluation of the techno-economical performance of a process, or them being information and data which have been found to have the greater impact on the mentioned metrics, and as such would constitute prime candidates for parameter optimization processes. The provided schemas have been used by each unit participating in WP2 to identify the relevant physics-based models to be employed (and possibly develop) and will serve as a guide for the next step of the modelling activity in the BatCAT project, the construction of full simulation workflows. This objective (itself connected to the necessity of building parallel digital twins of the processes in WP5) will be attained by structuring a graph of the relevant process steps (and the connected physics-based model) composed by the presently presented planned models, together with the necessary mapping tools needed to relay information from one model to another in the appropriate form. As such, this work will serve as the basis for the preparation of the two workflows (for each use case) to be delivered by M27 in the finalized integrated multiphysics modelling workflows in D2.3. In the core of the present D2.1 deliverable, contained in Section 2 of this document, each identified model can be found, described first in their purposes and underlying methodology, and secondly from a more purely technical point of view for software deployment purposes. This list of scientific models, together with their implementation details, constitutes the current simulation campaign plan for BatCAT.