This is a project which is currently making use of HPC facilities at Newcastle University. It is active.
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This project involves high-performance computational modelling and simulation to support research in porous materials, electrochemical systems, and multiphase transport processes. Using advanced numerical methods such as computational fluid dynamics (CFD), pore-network modelling, and finite-volume-based solvers, the work aims to understand transport, reaction, and phase-change behaviour in complex microstructured materials. Applications include water electrolysers, fuel cells, and gas separation systems, where detailed simulation is essential for predicting performance, guiding material design, and optimizing operating conditions.
The HPC facility will be used to run large-scale simulations, parameter sweeps, and 3D microstructure analyses that require substantial computational resources beyond desktop capability. Outputs from this project will support both fundamental scientific understanding and the development of next-generation electrochemical technologies for sustainable energy systems.
This project will make use of high-performance numerical simulation tools and scientific computing software to model complex transport and reaction processes in porous and electrochemical systems. The primary software includes OpenFOAM for large-scale CFD and multiphase flow simulations, custom MATLAB and Python codes for pore-network and reduced-order modelling, and in-house tools for 3D microstructure generation and analysis. Simulations will employ parallel processing, MPI-based domain decomposition, and batch job arrays to run parameter sweeps and high-resolution 3D models.
Compute requirements include multi-core CPU nodes for parallel CFD, significant memory for handling large microstructural datasets, and high-throughput storage for simulation outputs. The HPC facility will be used to execute iterative solvers, nonlinear coupled equations, and transient multiphase models that are computationally intensive and not feasible on standard desktop hardware.