Dynamic calibration of differential equations using machine learning, with application to turbulence models

Journal Article · 20 January 2022 · Journal of Computational Physics

DOI: https://doi.org/10.1016/j.jcp.2021.110924 · OSTI ID:1843176

Boureima, Ismael  ^[1]; Gyrya, Vitaliy  ^[1]; Saenz, Juan Antonio  ^[1]; Kurien, Susan  ^[1]; Francois, Marianne M.  ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We present a methodology for calibration of parametric ordinary and partial differential equation models, using off-the-shelf software for back-propagation in Neural Networks (NN). As a prototypical example, we consider calibration of a Reynolds-averaged Navier-Stokes (RANS) turbulence closure model, against ground truth data from direct numerical simulations (DNS) of two different turbulent flows. Numerical time integration is represented as a custom NN, where only the RANS model parameters are trainable. A loss function is defined to quantify the mismatch between the NN prediction and the ground truth over a predefined, finite time integration window. This loss function is then minimized using a gradient descent method utilizing the back-propagation algorithm. Furthermore, this dynamic approach to training is to be contrasted with a static approach, wherein a least square regression estimate for parameters is obtained in the limit of an infinitesimal time integration window. In a first test of static and dynamic approaches against ground truth data generated by the model, the former proves to be significantly faster and more accurate than the latter at recovering the parameters. When both calibration approaches are tested against DNS data, for which it is known that the model cannot achieve a perfect fit, the static approach yields a good prediction only for short times, while the dynamic approach results in physical and stable predictions over the entire integration window. After optimization of the dynamic approach for time step, spatial resolution, stability, and physics-based constraints, we obtain a 50% improvement of outcomes over those obtained from the existing, manually calibrated set of parameters, demonstrating the merits of this systematic and automated procedure.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: 89233218CNA000001; AC52-06NA25396
• OSTI ID: 1843176
• Report Number(s): LA-UR-20-30503
• Journal Information: Journal of Computational Physics, Journal Name: Journal of Computational Physics Vol. 457; ISSN 0021-9991
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English