Entropy-Constrained Machine Learning with Residual Data Augmentation for Modeling Chemical Kinetics

Abstract

We present a physics-constrained machine learning framework for accelerating the direct numerical simulation (DNS) of turbulent reacting flows. The model replaces the direct evaluation of detailed chemical source terms with a surrogate that predicts reaction rates from a reduced thermochemical state. To improve physical consistency, the second law of thermodynamics is incorporated as a training constraint by enforcing non-negative entropy generation, which restricts the evolution of the thermochemical state to physically admissible directions and improves stability during time integration. The approach is demonstrated on DNS of a two-dimensional planar lean premixed methane-air flame interacting with a turbulent flow field. The model reproduces detailed-chemistry results with high fidelity while achieving more than an order-of-magnitude reduction in computational cost. Furthermore, a residual-based synthetic data augmentation strategy enables parametric exploration by constructing new training data from the original dataset, allowing accurate simulation at new inlet conditions without additional detailed-chemistry CFD runs. These results demonstrate that thermodynamically constrained machine learning can provide reliable and computationally efficient surrogates for detailed chemistry in high-fidelity combustion simulations.