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Ling, Julia

Publications and source records attributed to Ling, Julia.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantifying uncertainty in high-throughput density functional theory: A comparison of AFLOW, Materials Project, and OQMD

A central challenge in high-throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and postprocessing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects of these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), the Materials Project (MP), and the Open Quantum Materials Database (OQMD), and compare reported properties across each pair of databases for materials calculated using the same initial crystal structure. We find that HT-DFT formation energies and volumes are generally more reproducible than band gaps and total magnetizations; for instance, a notable fraction of records disagree on whether a material is metallic (up to 7%) or magnetic (up to 15%). The variance between calculated properties is as high as 0.105 eV/atom (median relative absolute difference, or MRAD, of 6%) for formation energy, 0.65 Å 3 / atom (MRAD of 4%) for volume, 0.21 eV (MRAD of 9%) for band gap, and 0.15 μB/ formula unit (MRAD of 8%) for total magnetization, comparable to the differences between DFT and experiment. Here, we trace some of the larger discrepancies to choices involving pseudopotentials, the DFT + U formalism, and elemental reference states, and argue that further standardization of HT-DFT would be beneficial to reproducibility.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Anomaly detection in scientific data using joint statistical moments

We propose an anomaly detection method for multi-variate scientific data based on analysis of high-order joint moments. Using kurtosis as a reliable measure of outliers, we suggest that principal kurtosis vectors, by analogy to principal component analysis (PCA) vectors, signify the principal directions along which outliers appear. The inception of an anomaly, then, manifests as a change in the principal values and vectors of kurtosis. Obtaining the principal kurtosis vectors requires decomposing a fourth order joint cumulant tensor for which we use a simple, computationally less expensive approach that involves performing a singular value decomposition (SVD) over the matricized tensor. We demonstrate the efficacy of this approach on synthetic data, and develop an algorithm to identify the occurrence of a spatial and/or temporal anomalous event in scientific phenomena. The algorithm decomposes the data into several spatial sub-domains and time steps to identify regions with such events. Feature moment metrics, based on the alignments of the principal kurtosis vectors, are computed at each sub-domain and time step for all features to quantify their relative importance towards the overall kurtosis in the data. Accordingly, spatial and temporal anomaly metrics for each sub-domain are proposed using the Hellinger distance of the feature moment metric distribution from a suitable nominal distribution. Finally, we apply the algorithm to two turbulent auto-ignition combustion cases and demonstrate that the anomaly metrics reliably capture the occurrence of auto-ignition in relevant spatial sub-domains at the right time steps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Robust Bayesian Calibration of a k-ε Model for Compressible Jet-in-Crossflow Simulations

Compressible jet-in-crossflow interactions are difficult to simulate accurately using Reynolds-averaged Navier–Stokes (RANS) models. This could be due to simplifications inherent in RANS or the use of inappropriate RANS constants estimated by fitting to experiments of simple or canonical flows. Our previous work on Bayesian calibration of a k-ε model to experimental data had led to a weak hypothesis that inaccurate simulations could be due to inappropriate constants more than model-form inadequacies of RANS. In this work, Bayesian calibration of k-ε constants to a set of experiments that span a range of Mach numbers and jet strengths has been performed. The variation of the calibrated constants has been checked to assess the degree to which parametric estimates compensate for RANS’s model-form errors. An analytical model of jet-in-crossflow interactions has also been developed, and estimates of k-ε constants that are free of any conflation of parametric and RANS’s model-form uncertainties have been obtained. It has been found that the analytical k-ε constants provide mean-flow predictions that are similar to those provided by the calibrated constants. Further, both of them provide predictions that are far closer to experimental measurements than those computed using “nominal” values of these constants simply obtained from the literature. It can be concluded that the lack of predictive skill of RANS jet-in-crossflow simulations is mostly due to parametric inadequacies, and our analytical estimates may provide a simple way of obtaining predictive compressible jet-in-crossflow simulations.

42 ENGINEERING↗
DOE OSTI2017

K-ε Turbulence Model Parameter Estimates Using an Approximate Self-similar Jet-in-Crossflow Solution

The k-ε turbulence model has been described as perhaps “the most widely used complete turbulence model.” This family of heuristic Reynolds Averaged Navier-Stokes (RANS) turbulence closures is supported by a suite of model parameters that have been estimated by demanding the satisfaction of well-established canonical flows such as homogeneous shear flow, log-law behavior, etc. While this procedure does yield a set of so-called nominal parameters, it is abundantly clear that they do not provide a universally satisfactory turbulence model that is capable of simulating complex flows. Recent work on the Bayesian calibration of the k-ε model using jet-in-crossflow wind tunnel data has yielded parameter estimates that are far more predictive than nominal parameter values. In this paper, we develop a self-similar asymptotic solution for axisymmetric jet-in-crossflow interactions and derive analytical estimates of the parameters that were inferred using Bayesian calibration. The self-similar method utilizes a near field approach to estimate the turbulence model parameters while retaining the classical far-field scaling to model flow field quantities. Our parameter values are seen to be far more predictive than the nominal values, as checked using RANS simulations and experimental measurements. They are also closer to the Bayesian estimates than the nominal parameters. A traditional simplified jet trajectory model is explicitly related to the turbulence model parameters and is shown to yield good agreement with measurement when utilizing the analytical derived turbulence model coefficients. Finally, the close agreement between the turbulence model coefficients obtained via Bayesian calibration and the analytically estimated coefficients derived in this paper is consistent with the contention that the Bayesian calibration approach is firmly rooted in the underlying physical description.

42 ENGINEERING↗
DOE OSTI2017

Tensor Basis Neural Network v. 1.0 (beta)

This software package can be used to build, train, and test a neural network machine learning model. The neural network architecture is specifically designed to embed tensor invariance properties by enforcing that the model predictions sit on an invariant tensor basis. This neural network architecture can be used in developing constitutive models for applications such as turbulence modeling, materials science, and electromagnetism.

Ling, Julia↗
DOE OSTI2017

Machine Learning for Turbulence Modeling

This work was conducted as part of a Harry S. Truman Fellowship Laboratory Directed Research and Development project. The goal was to use machine learning methods to provide uncertainty quantification and model improvements for Reynolds Averaged Navier Stokes (RANS) turbulence models. For applications of interest in energy, safety, and security, it is critical to be able to model turbulence accurately. Current RANS models are unreliable for many flows of engineering relevance. Machine learning provides an avenue for developing improved models based on the data generated by high fidelity simulations. In this project, machine learning methods were used to predict when current RANS models would fail. They were also used to develop improved RANS closure models. A key aim was developing a tight feedback loop between scientific domain knowledge and data driven methods. To this end, a methodology for incorporating known invariance constraints into the machine learning models was proposed and evaluated. This work demonstrated that incorporating known constraints into the data driven models provided improved performance and reduced computational cost. This research represents one of the first applications of deep learning to turbulence modeling.

42 ENGINEERING↗