High-Performance Computing Optimization of the Maxwell–Stefan Diffusion Model in OpenFOAM

Multicomponent diffusion modeling based on the Maxwell–Stefan formulation is widely used in high-fidelity combustion simulations due to its superior physical accuracy compared with simplified diffusion models. However, the computational complexity of the Maxwell–Stefan model, which arises from the solution of coupled multicomponent transport equations, becomes a major performance bottleneck in large-scale CFD simulations. In this work, a high-performance computing optimization strategy for the Maxwell–Stefan diffusion model is developed within the OpenFOAM framework. The proposed method improves computational efficiency through block-based computation and vectorization-oriented data organization to better exploit modern CPU architectures and SIMD instruction capabilities. The optimized implementation enhances memory locality, increases data reuse efficiency, and reduces cache miss penalties. Numerical validation is performed using two-dimensional laminar counterflow flame cases and ammonia–hydrogen turbulent combustion cases, including both premixed and non-premixed jet flames. Results demonstrate that the optimized Maxwell–Stefan implementation preserves numerical accuracy while significantly improving computational performance. Speedups of 2.5×–4.5× are achieved depending on the number of chemical species. The developed approach provides an efficient solution for detailed combustion simulations involving large chemical mechanisms. The test cases and source code are openly shared.