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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ROSE: A reduced-order scattering emulator for optical models

A new generation of phenomenological optical potentials requires robust calibration and uncertainty quantification, motivating the use of Bayesian statistical methods. These Bayesian methods usually require calculating observables for thousands or even millions of parameter sets, making fast and accurate emulators highly desirable or even essential. Emulating scattering across different energies or with interactions such as optical potentials is challenging because of the nonaffine parameter dependence, meaning the parameters do not all factorize from individual operators. Here we introduce and demonstrate the reduced-order scattering emulator ( ROSE ) framework, a reduced basis emulator that can handle nonaffine problems. ROSE is fully extensible and works within the publicly available band framework software suite for calibration, model mixing, and experimental design. As a demonstration problem, we use ROSE to calibrate a realistic nucleon-target scattering model through the calculation of elastic cross sections. This problem shows the practical value of the ROSE framework for Bayesian uncertainty quantification with controlled trade-offs between emulator speed and accuracy as compared to high-fidelity solvers. Finally, planned extensions of ROSE are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

A new technique for deconvolution of data from instruments that make integral measurements, e.g. RIMS on DE-1

A general method for deconvolving an unknown function from integral measurements is described and applied to data from the instrument Retarding Ion Mass Spectrometer (RIMS) aboard the spacecraft Dynamics Explorer 1 (DE-1). The principal features of the method are: (1) it uses objective criteria based upon fundamental statistical principles, i.e. Bayesian statistics; (2) it provides for insertion of prior knowledge in a non-prejudicial, explicit manner through the choice of breakpoints that determine the bicubic spline expansion functions; (3) it prevents random fluctuations from controlling the fit to the data through the use of singular value decomposition and the elimination of small singular values; and (4) it guards agianst the introduction of spurious features into the result by including a penalty function and using the principle of generalized cross validation. Illustrative examples from RIMS data for H(+) and O(+) show that the method provides enhanced accuracy and detail in deconvolving the ion phase space density.

Perez, J. D.↗
DOE OSTI2022

Differentiable Preisach Modeling for Characterization and Optimization of Particle Accelerator Systems with Hysteresis

Future improvements in particle accelerator performance are predicated on increasingly accurate online modeling of accelerators. Hysteresis effects in magnetic, mechanical, and material components of accelerators are often neglected in online accelerator models used to inform control algorithms, even though reproducibility errors from systems exhibiting hysteresis are not negligible in high precision accelerators. Here, we combine the classical Preisach model of hysteresis with machine learning techniques to efficiently create nonparametric, high-fidelity models of arbitrary systems exhibiting hysteresis. We experimentally demonstrate how these methods can be used in situ, where a hysteresis model of an accelerator magnet is combined with a Bayesian statistical model of the beam response, allowing characterization of magnetic hysteresis solely from beam-based measurements. Finally, we explore how using these joint hysteresis-Bayesian statistical models allows us to overcome optimization performance limitations that arise when hysteresis effects are ignored.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

NDE reliability and probability of detection (POD) evolution and paradigm shift

The subject of NDE Reliability and POD has gone through multiple phases since its humble beginning in the late 1960s. This was followed by several programs including the important one nicknamed “Have Cracks – Will Travel” or in short “Have Cracks” by Lockheed Georgia Company for US Air Force during 1974–1978. This and other studies ultimately led to a series of developments in the field of reliability and POD starting from the introduction of fracture mechanics and Damaged Tolerant Design (DTD) to statistical framework by Bernes and Hovey in 1981 for POD estimation to MIL-STD HDBK 1823 (1999) and 1823A (2009). During the last decade, various groups and researchers have further studied the reliability and POD using Model Assisted POD (MAPOD), Simulation Assisted POD (SAPOD), and applying Bayesian Statistics. All and each of these developments had one objective, i.e., improving accuracy of life prediction in components that to a large extent depends on the reliability and capability of NDE methods. Therefore, it is essential to have a reliable detection and sizing of large flaws in components. Currently, POD is used for studying reliability and capability of NDE methods, though POD data offers no absolute truth regarding NDE reliability, i.e., system capability, effects of flaw morphology, and quantifying the human factors. Furthermore, reliability and POD have been reported alike in meaning but POD is not NDE reliability. POD is a subset of the reliability that consists of six phases: 1) samples selection using DOE, 2) NDE equipment setup and calibration, 3) System Measurement Evaluation (SME) including Gage Repeatability and Reproducibility (Gage R and R) and Analysis Of Variance (ANOVA), 4) NDE system capability and electronic and physical saturation, 5) acquiring and fitting data to a model, and data analysis, and 6) POD estimation. This paper provides an overview of all major POD milestones for the last several decades and discuss rationale for using Integrated Computational Materials Engineering (ICME), MAPOD, SAPOD, and Bayesian statistics for studying controllable and non-controllable variables including human factors for estimating POD. Another objective is to list gaps between “hoped for” versus validated or fielded failed hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis

Abstract Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN using ab initio density functional theory and GW plus Bethe-Salpeter equation calculations, generating a large data set of their emission energy, polarization and lifetime. We find a wide variability across quantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiative lifetimes from ns to ms for different defect structures. Through a Bayesian statistical analysis, we identify various high-likelihood charge-neutral defect emitters, among which the native V N N B defect is predicted to possess emission energy and radiative lifetime in agreement with experiments. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to characterize and identify quantum emitters in 2D materials.

Chemistry↗
DOE OSTI2017

Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations for solvent-based carbon capture. Part 2: Chemical absorption across a wetted wall column: Original Research Article: Hierarchical calibration and validation framework of bench-scale computational fluid dynamics simulations

Part 1 of this paper presents a numerical model for non-reactive physical mass transfer across a wetted wall column (WWC). In Part 2, we improved the existing computational fluid dynamics (CFD) model to simulate chemical absorption occurring in a WWC as a bench-scale study of solvent-based carbon dioxide (CO 2 ) capture. In this study, to generate data for WWC model validation, CO 2 mass transfer across a monoethanolamine (MEA) solvent was first measured on a WWC experimental apparatus. The numerical model developed in this work can account for both chemical absorption and desorption of CO 2 in MEA. In addition, the overall mass transfer coefficient predicted using traditional/empirical correlations is conducted and compared with CFD prediction results for both steady and wavy falling films. A Bayesian statistical calibration algorithm is adopted to calibrate the reaction rate constants in chemical absorption/desorption of CO 2 across a falling film of MEA. The posterior distributions of the two transport properties, i.e., Henry's constant and gas diffusivity in the non-reacting nitrous oxide (N 2 O)/MEA system obtained from Part 1 of this study, serves as priors for the calibration of CO 2 reaction rate constants after using the N 2 O/CO 2 analogy method. Finally, the calibrated model can be used to predict the CO 2 mass transfer in a WWC for a wider range of operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The 2012 flare of PG 1553+113 seen with H.E.S.S. and Fermi-LAT

Very high energy (VHE, E > 100 GeV) γ-ray flaring activity of the high-frequency peaked BL Lac object PG 1553+113 has been detected by the H.E.S.S. telescopes. Also, the flux of the source increased by a factor of 3 during the nights of 2012 April 26 and 27 with respect to the archival measurements with a hint of intra-night variability. No counterpart of this event has been detected in the Fermi-Large Area Telescope data. This pattern is consistent with VHE γ-ray flaring being caused by the injection of ultrarelativistic particles, emitting γ-rays at the highest energies. The dataset offers a unique opportunity to constrain the redshift of this source at z = 0.49 ± 0.04 using a novel method based on Bayesian statistics. In addition, the indication of intra-night variability is used to introduce a novel method to probe for a possible Lorentz invariance violation (LIV), and to set limits on the energy scale at which Quantum Gravity (QG) effects causing LIV may arise. For the subluminal case, the derived limits are E QG,1 > 4.10 × 10 17 GeV and E QG,2 > 2.10 × 10 10 GeV for linear and quadratic LIV effects, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Direct Comparison between Bayesian and Frequentist Uncertainty Quantification for Nuclear Reactions

Until recently, uncertainty quantification in low energy nuclear theory was typically performed using frequentist approaches. However in the last few years, the field has shifted toward Bayesian statistics for evaluating confidence intervals. Although there are statistical arguments to prefer the Bayesian approach, no direct comparison is available. In this work, we compare, directly and systematically, the frequentist and Bayesian approaches to quantifying uncertainties in direct nuclear reactions. Starting from identical initial assumptions, we determine confidence intervals associated with the elastic and the transfer process for both methods, which are evaluated against data via a comparison of the empirical coverage probabilities. Expectedly, the frequentist approach is not as flexible as the Bayesian approach in exploring parameter space and often ends up in a different minimum. We also show that the two methods produce significantly different correlations. In the end, the frequentist approach produces significantly narrower uncertainties on the considered observables than the Bayesian. Lastly, our study demonstrates that the uncertainties on the reaction observables considered here within the Bayesian approach represent reality more accurately than the much narrower uncertainties obtained using the standard frequentist approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Estimating the joint distribution of rate parameters across multiple reactions in the absence of experimental data

Here, a procedure for determining the joint uncertainty of Arrhenius parameters across multiple combustion reactions of interest is demonstrated. This approach is capable of constructing the joint distribution of the Arrhenius parameters arising from the uncertain measurements performed in specific target experiments without having direct access to the underlying experimental data. The method involves constructing an ensemble of hypothetical data sets with summary statistics consistent with the available information reported by the experimentalists, followed by a fitting procedure that learns the structure of the joint parameter density across reactions using this consistent hypothetical data as evidence. The procedure is formalized in a Bayesian statistical framework, employing maximum-entropy and approximate Bayesian computation methods and utilizing efficient Markov chain Monte Carlo techniques to explore data and parameter spaces in a nested algorithm. We demonstrate the application of the method in the context of experiments designed to measure the rates of selected chain reactions in the H 2 -O 2 system and highlight the utility of this approach for revealing the critical correlations between the parameters within a single reaction and across reactions, as well as for maximizing consistency when utilizing rate parameter information in predictive combustion modeling of systems of interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Estimation of pollen productivity and dispersal: How pollen assemblages in small lakes represent vegetation

Abstract Quantitative understanding of vegetation dynamics over timespans beyond a century remains limited. In this regard, the pollen‐based reconstruction of past vegetation enables unique research opportunities by quantifying changes in plant community compositions during hundreds to thousands of years. Critically, the methodological basis for most reconstruction approaches rests upon estimates of pollen productivity and dispersal. Previous studies, however, have reached contrasting conclusions concerning these estimates, which may be perceived to challenge the applicability and reliability of pollen‐based reconstruction. Here we show that conflicting estimates of pollen production and dispersal are, at least in part, artifacts of fixed assumptions of pollen dispersal and insufficient spatial resolution of vegetation data surrounding the pollen‐collecting lake. We implemented a Bayesian statistical model that related pollen assemblages in surface sediments of 33 small lakes (<2 ha) in the northeastern United States, with surrounding vegetation ranging from 10 1 to >10 5 m from the lake margin. Our analysis revealed three key insights. First, pollen productivity is largely conserved within taxa and across forest types. Second, when local (within a 1‐km radius) vegetation abundances are not considered, pollen‐source areas may be overestimated for some common taxa (Cupressaceae, Pinus , Quercus , and Tsuga ). Third, pollen dispersal mechanisms may differ between local and regional scales; this is missed by pollen‐dispersal models used in previous studies. These findings highlight the complex interactions between vegetation heterogeneity on the landscape and pollen dispersal. We suggest that, when estimating pollen productivity and dispersal, both detailed local and extended regional vegetation must be taken into account. Also, both deductive (mechanistic models) and inductive (statistical models) approaches are needed to better understand the emergent properties of pollen dispersal in heterogeneous landscapes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

QUASI-PERIODIC OSCILLATIONS AND BROADBAND VARIABILITY IN SHORT MAGNETAR BURSTS

The discovery of quasi-periodic oscillations (QPOs) in magnetar giant flares has opened up prospects for neutron star asteroseismology. However, with only three giant flares ever recorded, and only two with data of sufficient quality to search for QPOs, such analysis is seriously data limited. We set out a procedure for doing QPO searches in the far more numerous, short, less energetic magnetar bursts. The short, transient nature of these bursts requires the implementation of sophisticated statistical techniques to make reliable inferences. Using Bayesian statistics, we model the periodogram as a combination of red noise at low frequencies and white noise at high frequencies, which we show is a conservative approach to the problem. We use empirical models to make inferences about the potential signature of periodic and QPOs at these frequencies. We compare our method with previously used techniques and find that although it is on the whole more conservative, it is also more reliable in ruling out false positives. We illustrate our Bayesian method by applying it to a sample of 27 bursts from the magnetar SGR J0501+4516 observed by the Fermi Gamma-ray Burst Monitor, and we find no evidence for the presence of QPOs in any of the bursts in the unbinned spectra, but do find a candidate detection in the binned spectra of one burst. However, whether this signal is due to a genuine quasi-periodic process, or can be attributed to unmodeled effects in the noise is at this point a matter of interpretation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Local Bayesian Dirichlet mixing of imperfect models

Abstract To improve the predictability of complex computational models in the experimentally-unknown domains, we propose a Bayesian statistical machine learning framework utilizing the Dirichlet distribution that combines results of several imperfect models. This framework can be viewed as an extension of Bayesian stacking. To illustrate the method, we study the ability of Bayesian model averaging and mixing techniques to mine nuclear masses. We show that the global and local mixtures of models reach excellent performance on both prediction accuracy and uncertainty quantification and are preferable to classical Bayesian model averaging. Additionally, our statistical analysis indicates that improving model predictions through mixing rather than mixing of corrected models leads to more robust extrapolations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Improvement of Drop‐Hammer Impact Testing for Safety Assessment of High Explosives Using 10‐mg Samples

Here, in this study, we established an improved method for drop-hammer impact testing of small quantities of high explosives (10 mg). We performed about seven hundred impact tests under various experimental conditions (e.g., sandpaper vs bare anvil, different sample masses, drop-weights, and striker diameters) to determine an optimal set of conditions and reaction detection methods (e.g., gas analysis, video, and sound recordings) that give the most statistically reliable results with 10 mg samples. We used both Frequentist and Bayesian statistical approaches to compare estimates of the drop height (DH50) that initiates a reaction 50% of the time, and to quantify the associated uncertainty. Gas analysis proved to be the most reliable reaction detection method, showing unambiguous rises in HE decomposition products (e.g., CO 2 ) even when the other indicators (e.g., sound, video) were inconclusive. The impact tests performed with a bare anvil showed much better reproducibility than those conducted with sandpaper, reducing the largest uncertainty observed in the data sets by a factor of 1.7. The DH 50 values obtained from three different sample masses (10, 20, and 35 mg) fell within the uncertainties of the measurements. We demonstrated the improved procedure (i.e., 10-mg samples, gas analysis, bare anvil, and Bayesian approach) on a variety of PETN samples having different surface areas and thermal histories.

PETN↗
DOE OSTI2014

Collaborative Project: The problem of bias in defining uncertainty in computationally enabled strategies for data-driven climate model development

The objective of the project is to develop strategies for better representing scientific sensibilities within statistical measures of model skill that then can be used within a Bayesian statistical framework for data-driven climate model development and improved measures of model scientific uncertainty. One of the thorny issues in model evaluation is quantifying the effect of biases on climate projections. While any bias is not desirable, only those biases that affect feedbacks affect scatter in climate projections. The effort at the University of Texas is to analyze previously calculated ensembles of CAM3.1 with perturbed parameters to discover how biases affect projections of global warming. The hypothesis is that compensating errors in the control model can be identified by their effect on a combination of processes and that developing metrics that are sensitive to dependencies among state variables would provide a way to select version of climate models that may reduce scatter in climate projections. Gabriel Huerta was responsible for leading the effort to develop statistical methods for evaluating these field dependencies. The UT effort will incorporate these developments into MECS, which is a set of python scripts being developed at the University of Texas for managing the workflow associated with data-driven climate model development over HPC resources. We regularly consult with Peter Gleckler (LLNL), Mark Taylor (SNL), and Rich Neale (NCAR) to provide additional insight into issues concerning CAM5 model development and multi-model evaluation of the AR5 archive. This grant was originally assigned to Indiana University where both the PI (Huerta) and the Postdoc (Nosedal) worked on the project from March 1, 2012-March 31, 2013.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Collaborative Project: The problem of bias in defining uncertainty in computationally enabled strategies for data-driven climate model development. Final Technical Report.

The objective of the project is to develop strategies for better representing scientific sensibilities within statistical measures of model skill that then can be used within a Bayesian statistical framework for data-driven climate model development and improved measures of model scientific uncertainty. One of the thorny issues in model evaluation is quantifying the effect of biases on climate projections. While any bias is not desirable, only those biases that affect feedbacks affect scatter in climate projections. The effort at the University of Texas is to analyze previously calculated ensembles of CAM3.1 with perturbed parameters to discover how biases affect projections of global warming. The hypothesis is that compensating errors in the control model can be identified by their effect on a combination of processes and that developing metrics that are sensitive to dependencies among state variables would provide a way to select version of climate models that may reduce scatter in climate projections. Gabriel Huerta at the University of New Mexico is responsible for developing statistical methods for evaluating these field dependencies. The UT effort will incorporate these developments into MECS, which is a set of python scripts being developed at the University of Texas for managing the workflow associated with data-driven climate model development over HPC resources. This report reflects the main activities at the University of New Mexico where the PI (Huerta) and the Postdocs (Nosedal, Hattab and Karki) worked on the project.

58 GEOSCIENCES↗
DOE OSTI2016

γ-Ray spectroscopy using a binned likelihood approach

The measurement of a reaction cross section from a pulse height spectrum is a ubiquitous problem in experimental nuclear physics. In γ-ray spectroscopy, this is accomplished frequently by measuring the intensity of full-energy primary transition peaks and correcting the intensities for experimental artifacts, such as detection efficiencies and angular correlations. Implicit in this procedure is the assumption that full-energy peaks do not overlap with any secondary peaks, escape peaks, or environmental back- grounds. However, for complex γ-ray cascades, this is often not the case. Furthermore, this technique is difficult to adapt for coincidence spectroscopy, where intensities depend not only on the detection efficiency, but also the detailed decay scheme. We present a method that incorporates the intensities of the entire spectrum (e.g., primary and secondary transition peaks, escape peaks, Compton continua, etc.) into a statistical model, where the transition intensities and branching ratios can be determined using Bayesian statistical inference. This new method provides an elegant solution to the difficulties associated with analyzing coincidence spectra. Finally, we describe it in detail and examine its efficacy in the analysis of 18 O(p,γ) 19 F and 25 Mg(p,γ) 26 Al resonance data. For the 18 O(p,γ) 19 F reaction, the measured branching ratios improve upon the literature values, with a factor of 3 reduction in the uncertainties.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Hot Droughts and Forest Tree Dynamics in the Amazon - Statistical Models, Scripts, Data, and Outputs

This package contains data, outputs, equations, and R scripts for analyses for manuscript entitled "Hot droughts in the Amazon: A window to a future hypertropical climate" by J. Chambers et al., in particular it contains statistical models and analyses for the INPA BIONTE tree mortality study. The Models folder contains details for all statistical models in PDF files. The Scripts folder contains the R scripts for Bayesian Hierarchical Models (two text files) and SEMs (one text file) are separate and reasonably annotated. All data associated with these scripts are in the data folder. The Data folder contains two of the three CSV files used for the analyses and are called by the R scripts. Two of them are part of published datasets (`BIONTE_mortality-rates.csv` from Lima et al. 2024, DOI:10.15486/ngt/1898910 and `SPEI.csv` from Pastorello et al. 2023 DOI:10.15486/ngt/1958257) and also provided in this package for convenience (please see the corresponding datasets for usage and citation terms). The third dataset (`BIONTE_gapfilled_wd.csv`) contains sensitive information and can be obtained by contacting the manuscript lead author. The Outputs folder contains the two output files that provide extra information about the analyses. The file `figuresFeb2025d.pdf` contains all the figures from the manuscript - captions are in the manuscript. The file `ChambersMS.pdf` contains primary results from Bayesian statistical models, regression analyses, and validation steps applied to the tree mortality data from the INPA experiments. The document includes visual summaries, model diagnostics, and leave-one-out (LOO) validation results. A breakdown of file contents can be found in the README file that is part of this package.

54 ENVIRONMENTAL SCIENCES↗