UQ of 2D Slab Burner DNS: Surrogates, Uncertainty Propagation, and Parameter Calibration

The goal of this paper is to demonstrate and address challenges related to all aspects of performing a complete uncertainty quantification (UQ) analysis of a complicated physics-based simulation like a 2D slab burner direct numerical simulation (DNS). The UQ framework includes the development of data-driven surrogate models, propagation of parametric uncertainties to the fuel regression rate--the primary quantity of interest--and Bayesian calibration of critical parameters influencing the regression rate using experimental data. Specifically, the parameters calibrated include the latent heat of sublimation and a chemical reaction temperature exponent. Two surrogate models, a Gaussian Process (GP) and a Hierarchical Multiscale Surrogate (HMS) were constructed using an ensemble of 64 simulations generated via Latin Hypercube sampling. Both models exhibited comparable performance during cross-validation. However, the HMS was more stable due to its ability to handle multiscale effects, in contrast with the GP which was very sensitive to kernel choice. Analysis revealed that the surrogates do not accurately predict all spatial locations of the slab burner as-is. Subsequent Bayesian calibration of the physical parameters against experimental observations resulted in regression rate predictions that closer align with experimental observation in specific regions. This study highlights the importance of surrogate model selection and parameter calibration in quantifying uncertainty in predictions of fuel regression rates in complex combustion systems.

A Framework for Strategic Discovery of Credible Neural Network Surrogate Models under Uncertainty

The widespread integration of deep neural networks in developing data-driven surrogate models for high-fidelity simulations of complex physical systems highlights the critical necessity for robust uncertainty quantification techniques and credibility assessment methodologies, ensuring the reliable deployment of surrogate models in consequential decision-making. This study presents the Occam Plausibility Algorithm for surrogate models (OPAL-surrogate), providing a systematic framework to uncover predictive neural network-based surrogate models within the large space of potential models, including various neural network classes and choices of architecture and hyperparameters. The framework is grounded in hierarchical Bayesian inferences and employs model validation tests to evaluate the credibility and prediction reliability of the surrogate models under uncertainty. Leveraging these principles, OPAL-surrogate introduces a systematic and efficient strategy for balancing the trade-off between model complexity, accuracy, and prediction uncertainty. The effectiveness of OPAL-surrogate is demonstrated through two modeling problems, including the deformation of porous materials for building insulation and turbulent combustion flow for the ablation of solid fuels within hybrid rocket motors.