A comprehensive study on the accuracy and generalization of deep learning-generated chemical ODE integrators

Abstract: The application of deep neural networks (DNNs) holds considerable promise as a substitute for the direct integration of chemical source terms in combustion simulations. However, challenges persist in ensuring high precision and generalisation across various different fuels and flow conditions. In this study, we propose and validate a consistent DNN approach for chemistry integration in a range of fuels and premixed flame configurations. This approach generates thermochemical base state from a set of low-dimensional laminar flames, followed by an effective perturbation strategy to enhance the coverage of the composition space for higher generalisation ability. A constraint criterion based on heat release rate is then employed to remove the nonphysical perturbed states for improved accuracy.Without specific tuning, three DNNs are consistently trained for three representative fuels, i.e., hydrogen, ethylene and Jet-A. Comprehensive validations are conducted using 1-D laminar flames and two typical turbulent premixed flames. The DNN model predictions on various physical characteristics, including laminar and turbulent flame speeds, dynamic flame structures influenced by turbulence-chemistry interactions, and conditional scalar profiles, all exhibit good agreement with the results obtained from direct integration. This demonstrates the exceptional accuracy and generalisation ability of the proposed DNN approach. Furthermore, when the DNN is used in the simulation, a significant speed-up for the chemistry integration is achieved, approximately 50 for the ethylene/air flame and 90 for the Jet-A/air flame.