Enhancing deep learning of ammonia/natural gas combustion kinetics via physics-aware data augmentation and scale separation

Abstract

Accurate and efficient numerical simulation of ammonia combustion is critical for advancing ammonia-based energy systems, where turbulent flame dynamics and pollutant formation strongly affect practical applicability. However, such simulations are hindered by the need to solve high-dimensional stiff chemical ordinary differential equations (ODEs), which constitute the primary computational bottleneck. To address this challenge, this study explores Deep learning for solving Flame chemical kinetics with stiff ODEs (DFODE) in ammonia/natural gas combustion. Thermochemical training data are obtained from one-dimensional (1D) freely propagating premixed laminar flames, and a physics-aware augmentation strategy combining interpolation of neighboring states with constrained random perturbations is introduced to overcome sampling imbalance near steep flame-front gradients. In addition, transformation strategies for model target formulation were evaluated, and the prediction accuracy in low-temperature regimes was notably enhanced through scale separation for targets spanning multiple orders of magnitude. Validation in 1D laminar flames confirms the effectiveness of these refinements, while a posteriori evaluation in a two-dimensional (2D) propagating flame under homogeneous isotropic turbulence (HIT) demonstrates that the trained models generalize to unseen conditions. The DNN surrogates reproduce flame characteristics with high fidelity and deliver up to a 20x speedup in end-to-end CFD simulations. These results highlight the potential of deep learning-based chemical kinetics to accelerate ammonia/natural gas combustion modeling, supporting efficient and scalable high-fidelity simulations for emerging zero-carbon energy systems.