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Reduced Models for Chemical Kinetics derived from Parallel Ensemble Simulations of Stirred Reactors...

by Pei Zhang, Ramanan Sankaran, Miroslav K Stoyanov, Damien T Lebrun-grandie, Charles E Finney
Publication Type
Conference Paper
Book Title
AIAA Scitech 2020 Forum
Publication Date
Page Number
Conference Name
AIAA Science and Technology Forum and Exposition (AIAA SciTech Forum 2020)
Conference Location
Orlando, Florida, United States of America
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Conference Date

Detailed chemical kinetic models are essential to improve the predictive capability of computational fluid dynamics (CFD) simulations and to impact the development of next generation combustion technologies. However, such detailed kinetic models are beyond the reach of CFD codes due to the computational cost of transporting additional chemical degrees of freedom. Reduced order models for combustion kinetics exploit the presence of lower dimensional manifolds in the state space and require far fewer number of scalars to be transported as part of CFD simulations. In this paper, we describe the software infrastructure developed to allow large ensembles of stirred reactor configurations with detailed chemical kinetics. The canonical reactor simulations are incorporated in a workflow with sparse grid and data reduction methodologies aimed at development of reduced order models. We present results from analyzing the results of the stirred reactor calculations for syngas mixture using principal component analysis (PCA) and neural network methodologies. The results show that nonlinear autoencoder model can surpass PCA in representing the original dataset with far fewer degrees of freedom.