Multiscale Modelling Workflows for Solid Oxide Cells: A MODA-Based Framework

This document presents the application of the MODA (MOdelling DAta generalisation) framework to describe and organise the multiscale modelling activities developed within the KNOWSKITE-X project. MODA provides a structured way to document models, their inputs and outputs, and the relationships between different modelling scales.By applying this methodology, the modelling workflows become clearer and easier to communicate across different communities, including industrial stakeholders, software developers, and modelling experts.The document compiles the MODA workflows associated with the main modelling approaches used in the project, including density functional theory (DFT), kinetic modelling, continuum-scale simulations, and hybrid machine-learning–DFT approaches. It also highlights how these models are connected within a multiscale modelling strategy.