Acceleration of Chemical Kinetics Computation with the Learned Intelligent Tabulation (LIT) Method

In this work, a data-driven methodology for modeling combustion kinetics, Learned Intelligent Tabulation (LIT), is presented. LIT aims to accelerate the tabulation of combustion mechanisms via machine learning algorithms such as Deep Neural Networks (DNNs). The high-dimensional composition space is sampled from high-fidelity simulations covering a wide range of initial conditions to train these DNNs. The input data are clustered into subspaces, while each subspace is trained with a DNN regression model targeted to a particular part of the high-dimensional composition space. This localized approach has proven to be more tractable than having a global ANN regression model, which fails to generalize across various composition spaces. The clustering is performed using an unsupervised method, Self-Organizing Map (SOM), which automatically subdivides the space. A dense network comprised of fully connected layers is considered for the regression model, while the network hyper parameters are optimized using Bayesian optimization. A nonlinear transformation of the parameters is used to improve sensitivity to minor species and enhance the prediction of ignition delay. The LIT method is employed to model the chemistry kinetics of zero-dimensional H-2-O-2 and CH4-air combustion. The data-driven method achieves good agreement with the benchmark method while being cheaper in terms of computational cost. LIT is naturally extensible to different combustion models such as flamelet and PDF transport models.

Automated summary

The LIT methodology utilizes machine learning algorithms to accelerate combustion kinetics modeling in high-dimensional composition spaces, achieving good results through data clustering and localized DNN training. Clustering is performed using SOM, fully connected layer DNN models are optimized with Bayesian optimization, and a nonlinear transformation improves sensitivity to minor species, reducing prediction errors for ignition delay.