Extreme Scale Analytics and Simulation for Energy

Extreme Scale Analytics and Simulation for Energy

This work package is focusing on the electrochemical process simulation (ELECTROSIM). CEA-Liten develops a multi-scale and multi-physics modelling and simulation platform for both PEMFC fuel cell and Li-ions battery from the meso-scale to the system level (MUSES platform). MUSES is focusing on performance, safety and durability aspects. The different models of the platform, from material to the system, are developed with a common material and physical database and a multi-scale methodology. In particular EuROPIUM-FC is multi-physics and multi-scale framework for PEMFC for solving numerous processes at the electrode and cell level. Upscaling methodologies, in particular for lifetime models are included into the system level and control model. Moreover, CEA-Liten starts to develop reference simulation at the cell level, using the platform TRUST-FC, built on the CEA/DEN thermohydraulic TRUST framework. This C++ framework is an open-source software package of Computational Fluid Dynamics (CFD) which supports massively parallel computations with a distributed memory model (MPI). TRUST-FC advantages are the robust numerical methods and the massive parallelism that allows to simulate coupled multi-physics phenomena on large scale domains. TRUST-FC can currently simulate a real CAD design containing tens millions of elements and numerous state variables in a few hours on cluster. SALOME is used as the meshing and visualization tool.

The team in FZJ-IEK14 is a leader in modelling of fuel cells, electrolysers, hydrogen pumps, and other electrochemical devices on multiple scales from sub micro-scale through to industrial stacks and systems. They employ open source software suites, such as OpenFOAM and cfMesh. The mission is, not only to create ground breaking science and engineering research, but also to synthesize advanced virtual prototypes of electrochemical processes thereby enabling the energy transformation to renewable technologies, the Energiewende. Their codes and models have been adopted by a number of commercial companies and academics. The team in IEK14 is actively involved in the Juelich Aachen Research Alliance (JARA) having been awarded approximately 3.5 millioncore-hours of supercomputer time for 2019-2020 for JARA/CLAIX and 4.2 millioncore-hours for 2020-2021; staff from the Juelich super computer centre (WP3) are advising IEK-14 on optimisation of parallel codes, to solve ever larger problems. In addition to modelling capabilities IEK-14 possesses state-of-the-art experimental facilities which can support the modelling work by both calibration and validation data.

The collaboration intends to:

• Improve numerical simulations code of both PEMFC (Proton Exchange Membrane Fuel Cell) and PEMWE (Proton Exchange Membrane Water Electrolyzer), using open-source code HPC oriented. FZJ is using OpenFOAM and CEA is using TRUST. The main objective of this collaboration will be first to benchmark both the CEA TRUST code with the FZJ OpenFOAM based-codes at the cell level (meshing, domain decomposition, coupling between domains, and scalability).
• The second objective will be to develop state-of-the-art two-phase flow codes based on the best state-of-the-art approach. Both codes can be used in a specific scale (front tracking approach at the microscale for both TRUST-FC and OpenFOAM, 2-phase Eulerian-Eulerian approach at cell scale for OpenFOAM).

The possibility of module interchangeability will also be investigated.