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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Toward Predictive RANS and SRS Computations of Turbulent External Flows of Practical Interest

In this work, we investigate the main challenges to prediction of turbulent external flows of practical interest with Reynolds-Averaged Navier–Stokes equations (RANS) and Scale-Resolving Simulation (SRS) models. This represents a crucial step toward further developing and establishing these formulations so they can be confidently utilized in engineering problems without reference data. The study initiates by identifying the major challenges to prediction. A literature review is performed to illustrate their effects in RANS and SRS computations. Afterward, we evaluate the impact of the challenges to prediction by analyzing representative statistically steady and unsteady flows with prominent RANS and SRS methods. These include multiple turbulent viscosity and second-moment RANS closures, and hybrid and bridging SRS models. The results demonstrate the potential of the selected SRS models to predict engineering flows. Yet, they also show the importance of considering the challenges to prediction during the setup and conduction of numerical experiments. These can suppress the advantages of using SRS formulations. The data also indicate that only SRS models can confidently predict statistically unsteady flows. In contrast, the results demonstrate that mean-flow quantities of statistically steady flows can be efficiently calculated with RANS closures, especially second-moment closures. Among the selected SRS methods, bridging models reveal better suited for prediction due to their ability to prevent commutation errors and enable the robust evaluation of numerical and modeling errors. This last property allows the use of a new validation technique that does not require reference data.

42 ENGINEERING↗
DOE OSTI2015

Design of experiments and data analysis challenges in calibration for forensics applications

Forensic science aims to infer characteristics of source terms using measured observables. Our focus is on statistical design of experiments and data analysis challenges arising in nuclear forensics. More specifically, we focus on inferring aspects of experimental conditions (of a process to produce product Pu oxide powder), such as temperature, nitric acid concentration, and Pu concentration, using measured features of the product Pu oxide powder. The measured features, Y, include trace chemical concentrations and particle morphology such as particle size and shape of the produced Pu oxide power particles. Making inferences about the nature of inputs X that were used to create nuclear materials having particular characteristics, Y, is an inverse problem. Therefore, statistical analysis can be used to identify the best set (or sets) of Xs for a new set of observed responses Y. One can fit a model (or models) such as Υ = f(Χ) + error , for each of the responses, based on a calibration experiment and then “invert” to solve for the best set of Xs for a new set of Ys. This perspectives paper uses archived experimental data to consider aspects of data collection and experiment design for the calibration data to maximize the quality of the predicted Ys in the forward models; that is, we assume that well-estimated forward models are effective in the inverse problem. In addition, we consider how to identify a best solution for the inferred X, and evaluate the quality of the result and its robustness to a variety of initial assumptions, and different correlation structures between the responses. In addition, we also briefly review recent advances in metrology issues related to characterizing particle morphology measurements used in the response vector, Y.

36 MATERIALS SCIENCE↗
DOE OSTI2015

THE FORTUITOUS LATITUDE OF THE PIERRE AUGER OBSERVATORY AND TELESCOPE ARRAY FOR RECONSTRUCTING THE QUADRUPOLE MOMENT

Determining anisotropies in the arrival directions of cosmic rays at the highest energy is an important task in astrophysics. It is common and useful to partition the sky into spherical harmonics as a measure of anisotropy. The two lowest nontrivial spherical harmonics, the dipole and the quadrupole, are of particular interest, since these distributions encapsulate a dominant single source and a plane of sources, as well as offering relatively high statistics. The best experiments for the detection of ultra high energy cosmic rays currently are all ground-based, with highly nonuniform exposures on the sky resulting from the fixed experimental locations on the Earth. This nonuniform exposure increases the complexity and error in inferring anisotropies. It turns out that there is an optimal latitude for an experiment at which nonuniform exposure does not diminish the inference of the quadrupole moment. We derive the optimal latitude and find that (presumably by a fortuitous coincidence) this optimal latitude runs through the largest cosmic ray experiment, the Pierre Auger Observatory (PAO) in the Southern Hemisphere, and close to the largest cosmic ray experiment in the Northern Hemisphere, the Telescope Array (TA). Consequently, assuming a quadrupole distribution, PAO and TA can reconstruct the cosmic ray quadrupole distribution to a high precision without concern for their partial sky exposure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Quantifying Rates of Erosion Using Historical Aerial Photos - 19478

Erosion can play an important role in the fate and transport of waste at sites where disposal of long-lived waste is anticipated. The statistical characterization of key processes related to erosion is essential to the understanding of site stability through time. In this work multi-temporal historical aerial images are analyzed in conjunction with orthophotography and Lidar data to develop probability distributions for variables representing important erosion processes. Scans of photographic negatives were obtained for multiple photographs and several negatives were scanned with a calibrated photogrammetric scanner by Geomni (formerly Blue Skies Consulting) in Belen, New Mexico. Other negatives were provided by USDA or scanned on a high-resolution, large format media scanner in the United States National Archives Cartographic Research Room, College Park, Maryland (1939). An additional set of aerial photographs was obtained from the USGS EROS Data Center web site. For other years, photographic prints were available for aerial photography. Several prints were scanned with a large-format media scanner at 1200 dpi. Ground control points for selected digital images used in the stereoscopic analyses were identified in ArcMap. Ground control points were collected by matching features which could be identified in the aerial photography as well as the orthophotography or shaded relief imagery from the Lidar dataset. Such features included fence line intersections, road intersections, railroad bridges, and structures, depending on the age of the photography. Many old fence lines and abandoned roads remained visible in the shaded relief imagery while they were completely obscured by tree canopy in modern photography. Ground control elevations were sampled from the Lidar-based DEM or directly from point clouds. The image coordinates and matching three-dimensional projected coordinates of the ground control points were exported to IDL where parameters for a three-dimensional direct linear transformation (DLT) were obtained. Built-in singular value decomposition routines were used to solve an overdetermined set of equations for the eleven parameters of the DLT for a particular historical photograph. A solution to the DLT parameters was obtained for each historical aerial photograph in which features of interest were identified using the stereoscope. Ultimately, this process resulted in the identification of locations for features like gully heads using both the Lidar dataset and projection of the estimated location from the historical aerial photo under consideration back to the Lidar dataset. The distance between the estimate of the location from the historical image and that of the Lidar dataset was the estimated distance the feature has moved. This distance was then divided by the number of years between the Lidar dataset and the year of the historical aerial image of interest to get a rate of movement through time. This was done for several dozen points on each historical aerial image. There was inevitable uncertainty associated with the estimation of points from the historical aerial imagery. This includes estimation of changes in locations of features like gully heads through time. In this work a method to estimate the uncertainty associated with measurements of locations of features using the stereoscopic analysis is developed and applied. For features with locations in space that do not change (e.g., road intersections, etc.) the difference in measurements of locations from the Lidar dataset and that of the estimate from the historical aerial image provides an observation of the measurement error. These points used to estimate the measurement error are referred to as control points. For each of the historical aerial images, a different measurement error distribution is estimated using control points. These measurement errors are combined with the estimated distances from the stereoscopic analyses to produce distributions of gully retreat rates and hillslope erosion rates used along with output from Erosion Working Group (EWG) Landscape Evolution Models (LEMs) to provide statistical probability distributions for input into the PPA Model. Specifically, gully head retreat rate and gully widening rate were characterized using statistical probability distributions. The central limit theorem was then applied to develop rates that represent long-term averages that are used to inform a PPA Model built in GoldSim. The importance of these rates with respect to characterization of future risk can then assessed using sensitivity analyses. This provides an approach to determine if subsequent reduction of the uncertainty associated with the probability distributions of erosion rates will correspond to meaningful reduction in the estimation of future risk from the site. Ultimately this is a general method that utilizes historical aerial imagery to estimate rates of erosion with uncertainty. This information can be used to inform PPA models to project future risks from a given site. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Emulation of radiation transport in 3D stochastic media using 1D planar Monte Carlo stochastic media radiation transport algorithms

A subset of stochastic media radiation transport problems involves those in which radiation is incident on a thin slab of stochastic material. Particle tracking in 3D for such problems is expensive, and 1D planar models lack accuracy because they only allow the material to change in one dimension. Therefore, we propose dimensional emulation, which through a slight modification allows existing 1D planar geometry stochastic media radiation transport models to reproduce results from the equivalent 3D models by allowing the material to change in all three dimensions, reproducing the fidelity of the 3D model for the low computational cost of the 1D planar model. In this work, we apply dimensional emulation to three Monte Carlo stochastic media radiation transport models: Chord Length Sampling (CLS), the Local Realization Preserving method (LRP), and a variant of Conditional Point Sampling (CoPS). For a common Markovian benchmark set, the 3D emulation variants of these algorithms are numerically verified to reproduce the results of the 3D variants within statistics while running 1.3 to 2 times faster in the implementation within Sandia National Laboratories open-source research code PlaybookMC. The 3D emulation variants are also shown to yield a 72%–92% reduction in error for the thin slab problems in comparison to the 1D benchmark. As a result, the 3D emulation variant of CLS and CoPS-1 are shown to reproduce 3D CLS results that were used to approximate results for a 3D spherical inclusion geometry benchmark set.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Evaluating Retention Index Score Assumptions to Refine GC–MS Metabolite Identification

As metabolomics grows into a high-throughput and high demand research field, current metrics for the identification of small molecules in gas chromatography–mass spectrometry (GC–MS) still require manual verification. Though steps have been taken to improve scoring metrics by combining spectral similarity (SS) and retention index (RI), the problem persists. A large body of literature has analyzed and refined SS scores, but few studies have explicitly studied improvements to RI scores. Here, in this study, we examined whether uninvestigated assumptions of the RI score are valid and propose ways to improve them. Query RIs were matched to library RI with a generous window of ±35 to avoid unintentional removal of valid compound identifications. Each match was manually verified as a true positive (TP), true negative, or unknown. Metabolites with at least 30 TP identifications were included in downstream analyses, resulting in a total of 87 metabolites from samples of varying complexity and type (e.g., amino acid mixtures, human urine, fungal species, and so on.). Our results showed that the RI score assumptions of normality, consistent variance across metabolites, and a mean error centered at 0 are often violated. We demonstrated through a cross-validation analysis that modifying these underlying assumptions according to empirical metabolite-specific distributions improved the TP and negative rankings. Further, we statistically determined the minimum number of samples required to estimate distributional parameters for scoring metrics. Overall, this work proposes a robust statistical pipeline to reduce the time bottleneck of metabolite identification by improving RI scores and thus minimize the effort to complete manual verification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Precise Measurement of the e + e - → π + π - J / ψ Cross Section at Center-of-Mass Energies from 3.77 to 4.60 GeV

The statistical significance of this resonance is estimated to be larger than 7.6 σ . The mass and width of the second resonance agree with the Y(4360) resonance reported by the BABAR and Belle experiments within errors. Finally, the Y ( 4008 ) resonance previously observed by the Belle experiment is not confirmed in the description of the BESIII data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Predicting September Arctic Sea Ice: A Multimodel Seasonal Skill Comparison

This study quantifies the state of the art in the rapidly growing field of seasonal Arctic sea ice prediction. A novel multimodel dataset of retrospective seasonal predictions of September Arctic sea ice is created and analyzed, consisting of community contributions from 17 statistical models and 17 dynamical models. Prediction skill is compared over the period 2001–20 for predictions of pan-Arctic sea ice extent (SIE), regional SIE, and local sea ice concentration (SIC) initialized on 1 June, 1 July, 1 August, and 1 September. This diverse set of statistical and dynamical models can individually predict linearly detrended pan-Arctic SIE anomalies with skill, and a multimodel median prediction has correlation coefficients of 0.79, 0.86, 0.92, and 0.99 at these respective initialization times. Regional SIE predictions have similar skill to pan-Arctic predictions in the Alaskan and Siberian regions, whereas regional skill is lower in the Canadian, Atlantic, and central Arctic sectors. The skill of dynamical and statistical models is generally comparable for pan-Arctic SIE, whereas dynamical models outperform their statistical counterparts for regional and local predictions. The prediction systems are found to provide the most value added relative to basic reference forecasts in the extreme SIE years of 1996, 2007, and 2012. SIE prediction errors do not show clear trends over time, suggesting that there has been minimal change in inherent sea ice predictability over the satellite era. Overall, this study demonstrates that there are bright prospects for skillful operational predictions of September sea ice at least 3 months in advance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Muon g-2: An Interplay between Beam Dynamics and a Muon Decay Experiment at the Precision Frontier

The Muon g-2 Experiment at Fermilab (E989) will use the higher proton flux delivered by the Fermilab accelerator complex and improvements to the experimental apparatus to measure the anomalous magnetic moment of the muon to unprecedented precision. In addition to the increased statistics beyond the most recent measurement, the experiment relies on detailed understanding of the beam dynamics in the experiment’s storage ring as well as the incoming muon beam properties for proper assessments of systematic errors in the data analysis. Modeling and measurements of beam and storage ring properties, from proton targeting to muon storage, produce a unique unification of particle beam physics with a high energy physics experiment. Here the beam dynamics issues and analysis techniques essential to the g-2 experiment are presented and discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

OR14-V-Uncertainty-PD2La Uncertainty Quantification for Nuclear Safeguards and Nondestructive Assay Final Report

The various methods of nondestructive assay (NDA) of special nuclear material (SNM) have applications in nuclear nonproliferation, including detection and identification of illicit SNM at border crossings and quantifying SNM at nuclear facilities for safeguards. No assay method is complete without “error bars,” which provide one way of expressing confidence in the assay result. Consequently, NDA specialists typically provide error bars and also partition total uncertainty into “random” and “systematic” components so that, for example, an error bar can be developed for the total mass estimate in multiple items. Uncertainty Quantification (UQ) for NDA has always been important, but it is recognized that greater rigor is needed and achievable using modern statistical methods.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Achieving Metabolic Flux Analysis for S. cerevisiae at a Genome-Scale: Challenges, Requirements, and Considerations

Recent advances in 13C-Metabolic flux analysis (13C-MFA) have increased its capability to accurately resolve fluxes using a genome-scale model with narrow confidence intervals without pre-judging the activity or inactivity of alternate metabolic pathways. However, the necessary precautions, computational challenges, and minimum data requirements for successful analysis remain poorly established. This review aims to establish the necessary guidelines for performing 13C-MFA at the genome-scale for a compartmentalized eukaryotic system such as yeast in terms of model and data requirements, while addressing key issues such as statistical analysis and network complexity. We describe the various approaches used to simplify the genome-scale model in the absence of sufficient experimental flux measurements, the availability and generation of reaction atom mapping information, and the experimental flux and metabolite labeling distribution measurements to ensure statistical validity of the obtained flux distribution. Organism-specific challenges such as the impact of compartmentalization of metabolism, variability of biomass composition, and the cell-cycle dependence of metabolism are discussed. Identification of errors arising from incorrect gene annotation and suggested alternate routes using MFA are also highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Development of observation-based global multilayer soil moisture products for 1970 to 2016

Abstract. Soil moisture (SM) datasets are critical to understanding the global water, energy, and biogeochemical cycles and benefit extensive societal applications. However, individual sources of SM data (e.g., in situ and satellite observations, reanalysis, offline land surface model simulations, Earth system model – ESM – simulations) have source-specific limitations and biases related to the spatiotemporal continuity, resolutions, and modeling and retrieval assumptions. Here, we developed seven global, gap-free, long-term (1970–2016), multilayer (0–10, 10–30, 30–50, and 50–100 cm) SM products at monthly 0.5∘ resolution (available at https://doi.org/10.6084/m9.figshare.13661312.v1; Wang and Mao, 2021) by synthesizing a wide range of SM datasets using three statistical methods (unweighted averaging, optimal linear combination, and emergent constraint). The merged products outperformed their source datasets when evaluated with in situ observations (mean bias from −0.044 to 0.033 m3 m−3, root mean square errors from 0.076 to 0.104 m3 m−3, Pearson correlations from 0.35 to 0.67) and multiple gridded datasets that did not enter merging because of insufficient spatial, temporal, or soil layer coverage. Three of the new SM products, which were produced by applying any of the three merging methods to the source datasets excluding the ESMs, had lower bias and root mean square errors and higher correlations than the ESM-dependent merged products. The ESM-independent products also showed a better ability to capture historical large-scale drought events than the ESM-dependent products. The merged products generally showed reasonable temporal homogeneity and physically plausible global sensitivities to observed meteorological factors, except that the ESM-dependent products underestimated the low-frequency temporal variability in SM and overestimated the high-frequency variability for the 50–100 cm depth. Based on these evaluation results, the three ESM-independent products were finally recommended for future applications because of their better performances than the ESM-dependent ones. Despite uncertainties in the raw SM datasets and fusion methods, these hybrid products create added value over existing SM datasets because of the performance improvement and harmonized spatial, temporal, and vertical coverages, and they provide a new foundation for scientific investigation and resource management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

A GENERALIZED STOCHASTIC COLLOCATION APPROACH TO CONSTRAINED OPTIMIZATION FOR RANDOM DATA IDENTIFICATION PROBLEMS

We present a scalable, parallel mechanism for stochastic identification/control for problems constrained by partial differential equations with random input data. Several identification objectives will be discussed that either minimize the expectation of a tracking cost functional or minimize the difference of desired statistical quantities in the appropriate $L^p$ norm, and the distributed parameters/control can both deterministic or stochastic. Given an objective we prove the existence of an optimal solution, establish the validity of the Lagrange multiplier rule and obtain a stochastic optimality system of equations. The modeling process may describe the solution in terms of high dimensional spaces, particularly in the case when the input data (coefficients, forcing terms, boundary conditions, geometry, etc) are affected by a large amount of uncertainty. For higher accuracy, the computer simulation must increase the number of random variables (dimensions), and expend more effort approximating the quantity of interest in each individual dimension. Hence, we introduce a novel stochastic parameter identification algorithm that integrates an adjoint-based deterministic algorithm with the sparse grid stochastic collocation FEM approach. This allows for decoupled, moderately high dimensional, parameterized computations of the stochastic optimality system, where at each collocation point, deterministic analysis and techniques can be utilized. The advantage of our approach is that it allows for the optimal identification of statistical moments (mean value, variance, covariance, etc.) or even the whole probability distribution of the input random fields, given the probability distribution of some responses of the system (quantities of physical interest). Our rigorously derived error estimates, for the fully discrete problems, will be described and used to compare the efficiency of the method with several other techniques. Numerical examples illustrate the theoretical results and demonstrate the distinctions between the various stochastic identification objectives.

Webster, Clayton G↗
DOE OSTI2015

Statistical uncertainty of eddy covariance CO 2 fluxes inferred using a residual bootstrap approach

High-frequency eddy-covariance measurements of net ecosystem CO 2 exchange (NEE) with the atmosphere are valuable resources for model parameterization, calibration, and validation. However, uncertainties in measured data, i.e., data gaps and inherent random errors, create problems for researchers attempting to quantify uncertainties in model projections of terrestrial ecosystem carbon cycling. Here, we demonstrate that a model-data fusion method (residual bootstrap) produces defensible annual NEE sums, through mimicking the behavior of random errors, filling missing values, and simulating gap-filling biases. This study estimated annual NEE sums for 53 site-years based on nine eddy-covariance tower sites in the USA, and found that our annual estimates were, in most cases, comparable in magnitude with those obtained from AmeriFlux gap-filled data. Additionally, compared to the AmeriFlux standardized gap-filling, our approach provides better NEE estimates for moderate to longer, and more frequent, data gaps. Annual accumulated uncertainties in NEE at the 95% confidence level were ±30gCm -2 year -1 for evergreen needleleaf forests; ±60gCm -2 year -1 for deciduous broadleaf forests; and ±80gCm -2 year -1 for croplands. The residual bootstrap performed worst when gap length was greater than one month or data exclusion greater than 90% during the growing season, common to other gap-filling techniques. However, this study produced robust results for most site years when monthly data coverage during the growing season is not extremely low. We therefore suggest that the inclusion of NEE uncertainty estimates and better estimation for moderate to longer, and more frequent, data gaps as provided by the residual bootstrap approach can be beneficial for ecosystem model evaluation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Measurement of baryon acoustic oscillation correlations at z=2.3 with SDSS DR12 Lya-Forests [Measurements of BAO correlations at z = 2.3 with SDSS DR12 Lyα-Forests]

Here, we use flux-transmission correlations in Lyα forests to measure the imprint of baryon acoustic oscillations (BAO). The study uses spectra of 157,783 quasars in the redshift range 2.1 ≤ z ≤ 3.5 from the Sloan Digital Sky Survey (SDSS) Data Release 12 (DR12). Besides the statistical improvements on our previous studies using SDSS DR9 and DR11, we have implemented numerous improvements in the analysis procedure, allowing us to construct a physical model of the correlation function and to investigate potential systematic errors in the determination of the BAO peak position. The Hubble distance, D H = c/H(z), relative to the sound horizon is D H (z = 2.33)/r d = 9.07 ± 0.31. The best-determined combination of comoving angular-diameter distance, D M , and the Hubble distance is found to be D 0.7 H D 0.3 M /r d = 13.94 ± 0.35. This value is 1.028 ± 0.026 times the prediction of the flat- ΛCDM model consistent with the cosmic microwave background (CMB) anisotropy spectrum. The errors include marginalization over the effects of unidentified high-density absorption systems and fluctuations in ultraviolet ionizing radiation. Independently of the CMB measurements, the combination of our results and other BAO observations determine the open-ΛCDM density parameters to be Ω M = 0.296 ± 0.029, Ω Λ = 0.699 ± 0.100 and Ω k = –0.002 ± 0.119.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Feasibility of Correlation-Aware Inference and Universal Precision Scaling in Bonse–Hart Ultra-Small-Angle Neutron Scattering

Bonse–Hart ultra-small-angle neutron scattering (USANS) provides access to micrometre-scale structure, but useful measurements often require long counting times. In this work, we test whether the expected smoothness of the scattering profile can be exploited to improve data quality at lower counting statistics. We apply a Gaussian-process-based method to Bonse–Hart USANS data and evaluate its performance on pseudo-measurements generated from high-statistics experiments under Poisson statistics. This provides a stringent test of how well the underlying I(Q) profile can be reconstructed when the available counts are substantially reduced. We further show that, in the counting-limited regime, the reconstruction error follows a universal scaling behaviour that differs from the usual independent-counting expectation. At higher counts, the improvement crosses over to a resolution-limited regime set by analyser-angle discretization and rocking-curve width. These results clarify when correlation-aware inference is useful in USANS and provide a practical basis for improving measurement efficiency and beam-time usage.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗
DOE OSTI2015

Final Report

We participated in a FASTER SCM intercomparison for which we ran our SCM for 3 years at the SGP to analyze statistics of the precipitation field (Song et al., 2013). An important feature of these simulations was the use of relaxation forcing to observed T, q, which decouples the model convection from the forcing and allows precipitation errors to emerge. Because the GISS cumulus parameterization includes a trigger that prevents convection until sufficient lifting is present, and because convection at the SGP is usually triggered by mesoscale motions that are not represented in the forcing when relaxation is applied, the duration of SCM precipitation is shorter than observed (Del Genio and Wolf, 2012) and thus its mean precipitation less than observed. However, its diurnal cycle phase is correct, and it is the only operational cumulus parameterization in the intercomparison that does not produce excessive warm season precipitation under weak large-scale forcing conditions.

54 ENVIRONMENTAL SCIENCES↗