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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Modernization of Technical Requirements for Licensing of Advanced Non-Light Water Reactors: Risk-Informed and Performance-Based Evaluation of Defense-in-Depth Adequacy

This document supports the work contained in Nuclear Energy Institute (NEI) 18-04 “Risk-Informed Performance-Based Technology Inclusive Guidance for Advanced Reactor Licensing Basis Development” Revision 0. NEI 18-04 presents a modern, technology-inclusive, risk-informed, and performance-based (TI-RIPB) process for selection of Licensing Basis Events (LBEs); safety classification of structures, systems, and components (SSCs) and associated risk-informed special treatments; and determination of defense-in-depth (DID) adequacy for non-LWRs. The NEI guidance document provides one acceptable means for addressing the aforementioned topics as part of demonstrating a specific design provides reasonable assurance of adequate radiological protection. This report provides the framework and associated methodology guidelines and discussion for establishing, then evaluating, confirming, and documenting the adequacy of defense-in-depth (DID) for advanced non-light-water reactor technologies. It was developed as part of the Licensing Modernization Project led by Southern Company and cost-shared by the United States Department of Energy and has benefited from considerable NRC formal reviews and public workshops. The methodology converts the DID philosophy into a structured process that is implementable, embraces existing United States and international definitions and philosophies of DID that set the foundation for the process. It builds on the DID framework developed in the Department of Energy Next Generation Nuclear Plant Project and earlier works on this subject. The approach to establishing DID adequacy involves the incorporation of DID attributes into the plant capabilities and programmatic elements of DID. The integrated evaluation of DID adequacy includes both quantitative elements to incorporate risk-informed and performance-based (RIPB) considerations and qualitative elements that address uncertainties and limitations in the quantitative models and supporting data. Demonstration of DID adequacy ensures that there are multiple layers of defense for risk-significant challenges to the design and that the plant capabilities and programs that support each layer are provided in a manner that minimizes dependencies among these layers. The focus of this report is assurance of DID adequacy with respect to protection of the public from radiological exposures resulting from accidental releases of radioactive material. While other hazards are not specifically addressed, this methodology is expected to be beneficial for determining DID adequacy for them as well. Risk-informed evaluation of DID considers the integrated performance of all plant SSCs and associated programs to manage daily operational activities, transients, and accidents, including the evaluation of strategies for accident prevention and mitigation. The RIPB LBE scenario methodology used in this evaluation defines the challenges to the plant safety features included in the plant design basis and beyond, and the scope of all deterministic and probabilistic safety evaluations. By examining event sequences across the whole spectrum of LBEs, a systematic assessment of DID can be accomplished.

42 ENGINEERING↗
DOE OSTI2025

Does class matter? Understanding differential pandemic recovery via a building typology

This study investigates the recovery of building-level footfall from the COVID-19 pandemic using privacy-preserving mobile devices-based footfall data within 60 downtown areas in the USA and Canada. Using clustering, we identify five distinct building typologies based on their characteristics, including rent, quality and recovery rates. The results reveal significant variation of recovery rates by building features. We find negative relationships with footfall recovery for both the percentage of office and remote work tenants and building quality. In contrast, buildings with traditional work tenants and retail functions achieve higher recovery rates. We also test the ‘flight to quality’ hypothesis via on our typology results. High-quality office buildings (Class A+) continue to have high rents but experience low physical footfall recovery, which suggests that this class is not as resilient as portrayed. The findings thus suggest the importance of considering both economic and footfall resilience in evaluating the performance of office buildings.

Covid-19↗
DOE OSTI2022

Application of Quantum Machine Learning to High Energy Physics Analysis at LHC Using Quantum Computer Simulators and Quantum Computer Hardware

Machine learning enjoys widespread success in High Energy Physics (HEP) analyses at LHC. However the ambitious HL-LHC program will require much more computing resources in the next two decades. Quantum computing may offer speed-up for HEP physics analyses at HL-LHC, and can be a new computational paradigm for big data analyses in High Energy Physics.We have successfully employed three methods (1) Variational Quantum Classifier (VQC) method, (2) Quantum Support Vector Machine Kernel (QSVM-kernel) method and (3) Quantum Neural Network (QNN) method for two LHC flagship analyses: ttH (Higgs production in association with two top quarks) and H->mumu (Higgs decay to two muons, the second generation fermions). We shall address the progressive improvements in performance from method (1) to method (3).We will present our experiences and results of a study on LHC High Energy Physics data analyses with IBM Quantum Simulator and Quantum Hardware (using IBM Qiskit framework), Google Quantum Simulator (using Google Cirq framework), and Amazon Quantum Simulator (using Amazon Braket cloud service). The work is in the context of a Qubit platform (a gate-model quantum computer). Taking into account the present limitation of hardware access, different quantum machine learning methods are studied on simulators and the results are compared with classical machine learning methods (BDT, classical Support Vector Machine and classical Neural Network). Furthermore, we do apply quantum machine learning on IBM quantum hardware to compare performance between quantum simulator and quantum hardware. The work is performed by an international and interdisciplinary collaboration with the Department of Physics and Department of Computer Sciences of University of Wisconsin, CERN Quantum Technology Initiative, IBM Research Zurich, IBM T.J. Watson Research Center, Fermilab Quantum Institute, BNL Computational Science Initiative, State University of New York at Stony Brook, and Quantum Computing and AI Research of Amazon Web Services. This work pioneers a close collaboration of academic institutions with industrial corporations in the High Energy Physics analyses effort. Though the size of event samples in future HL-LHC physics and the limited number of qubits pose some challenges to the Quantum Machine learning studies for High Energy Physics, more advanced quantum computers with larger number of qubits, reduced noise and improved running time (as envisioned by IBM and Google) may outperform classical machine learning in both classification power and in speed.Although the era of efficient quantum computing may still be years away, we have made promising progress and obtained preliminary results in applying quantum machine learning to High Energy Physics. A PROOF OF PRINCIPLE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Data for "Depth of nutrient uptake by deep-rooted plants is regulated by water availability"

The data set consists of strontium (Sr) isotope ratios (87Sr/86Sr), water isotopes, soil cation concentrations, soil water potential sensor data, and results of 87Sr/86Sr mixing model. The plant canopy size files include the dataset of canopy dimension of sagebrush, lupine, and sunflower. The soil and plant ICPMS (Inductively Coupled Plasma Mass Spectrometry) data file includes both of 87Sr/86Sr, and cation concentration dataset from soil exchangeable pool, apatite pool, silicate extract, atmospheric rain deposition, and plant leaf and stem tissues. The plant dendrochronology file includes the dendrochronogical ring width of several sagebrush, and dendrochemical sample data includes the 87Sr/86Sr for each separated growth ring. The modeling result gives the proportion of nutrient sources of each plants (based on their 87Sr/86Sr in leaf tissues and growth rings) from atmospheric deposition and mineral weathering. Soil water potential data includes continuous collection of soil water potential dataset at 2 depths (30 cm and 60 cm, from Nov 24 - Jun 25) of the sampling site. All the samples were collected from 2 sampling campaign June and July 2023, and rain water is a separate sampling from Aug - Sept 2023, at north-facing hillslope near pumphouse site. The data showed that the depth of cation nutrient acquisition is thus tightly coupled with, and likely determined by, water availability in soil, saprolite and bedrock. The enhanced uptake of cations and water from regions of mineral weathering could confer plant and ecosystem resilience during low water years and may impact the rate of bedrock weathering and watershed chemistry during drought. This dataset includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type; a location metadata file (locations.csv); and a samples metadata file (samples.csv). All files are provided as comma-separated values (CSV) files (.csv). This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Uncertainty-Aware and Explainable Human Error Detection in the Operation of Nuclear Power Plants

The timely and accurate identification of incidents, such as human factor error, is important to restore nuclear power plants (NPPs) to a stable state. However, the identification of abnormal operating conditions is difficult because of the existence of multiple scenarios. In addition, to implement mitigation actions rapidly after an incident occurs, operators must accurately identify an incident by monitoring the trends of many variables. The mental burden posed by this can increase human error and cause failure in identifying incidents. Failure to identify incidents directly results in erroneous mitigation measures, which are detrimental to NPPs. In this study, we leverage uncertainty-aware models to identify such errors and thereby increase the chances of mitigating them. We use the data collected from a physical test bed. The goal is to identify both certain and accurate models. For this, the two main aspects of focus in this study are explainable artificial intelligence (XAI) and uncertainty quantification (UQ). While XAI elucidates the decision pathway, UQ evaluates decision reliability. Their integration paints a comprehensive picture, signifying that understanding decisions and their confidence should be interlinked. Thus, in this study we leverage UQ measures (e.g. entropy and mutual information) along with Shapley additive explanations to gain insights into the features contributing to both accuracy and uncertainty in error identification. Furthermore, our results show that uncertainty-aware models combined with XAI tools can explain the artificial intelligence–prescribed decisions, with the potential of better explaining errors for the operators.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Image segmentation for analyzing galaxy-galaxy strong lensing systems

The goal of this Letter is to develop a machine learning model to analyze the main gravitational lens and detect dark substructure (subhalos) within simulated images of strongly lensed galaxies. Using the technique of image segmentation, we turn the task of identifying subhalos into a classification problem, where we label each pixel in an image as coming from the main lens, a subhalo within a binned mass range, or neither. Our network is only trained on images with a single smooth lens and either zero or one subhalo near the Einstein ring. On an independent test set with lenses with large ellipticities, quadrupole and octopole moments, and for source apparent magnitudes between 17–25, the area of the main lens is recovered accurately. On average, only 1.3% of the true area is missed and 1.2% of the true area is added to another part of the lens. In addition, subhalos as light as 10 8.5 M ⊙ can be detected if they lie in bright pixels along the Einstein ring. Furthermore, the model is able to generalize to new contexts it has not been trained on, such as locating multiple subhalos with varying masses or more than one large smooth lens.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Organic layer thickness and carbon concentration in burned and unburned sites, Seward Peninsula, AK, 2022

Measurements associated with organic layer samples collected from naturally burned (1971, 2002, 2015, 2019) and unburned sites at the Kougarok Fire Complex, Seward Peninsula, AK, 2022. Here, a discontinuous permafrost underlies an arctic tundra ecosystem. Measurements include elemental carbon and nitrogen concentrations and stocks, organic layer thickness, and thaw depth. There are five files in *.csv format with one data file and four data description files including data dictionary, methods, terminology, and file-level metadata. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Are light curve classification metrics good proxies for SN Ia cosmological constraining power?

Context. When selecting a light curve classifier for use as part of a photometric supernova Ia (SN Ia) cosmological analysis, it is common to make decisions based on metrics of classification performance, such as the contamination within the photometrically classified SN Ia sample, rather than a measure of cosmological constraining power. If the former is an appropriate proxy for the latter, this practice would eliminate the computational expense of a full cosmology forecast in the analysis pipeline design process. Aims. This study tests the assumption that light curve classification metrics are an appropriate proxy for cosmology metrics. Methods. We emulated photometric SN Ia cosmology light curve samples with controlled contamination rates of individual contaminant classes and evaluated each of them under a set of classification metrics. We then derived cosmological parameter constraints from all samples under two common analysis approaches and quantified the impact of contamination by each contaminant class on the resulting cosmological parameter estimates. Results. We observe that cosmology metrics are sensitive to both the contamination rate and the class of the contaminating population, whereas the classification metrics are shown to be insensitive to the latter. Conclusions. Based on these findings, we discourage any exclusive reliance on light curve classification-based metrics for analysis design decisions, which (counterintuitively) include but are not limited to the classifier choice. Instead, we recommend optimising science analysis pipeline design choices using a metric of the information gained about the physical parameters of interest.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The gMOSS: the galaxy survey and galaxy populations of the large homogeneous field

ABSTRACT We present the gMOSS (Galaxies of Medium-band One-meter Schmidt telescope Survey) catalogue of ∼19 000 galaxies in 20 filters (4 broad-band SDSS and 16 medium-band filters). We observed 2.386 deg2 on the central part of the HS47.5-22 field with the 1-m Schmidt telescope of the Byurakan Astrophysical Observatory. The gMOSS is a complete flux-limited sample of galaxies with a threshold magnitude of r SDSS ≤ 22.5 AB. From photometric measurements with 16 medium-band filters and u SDSS, we get spectral energy distributions for each object in the field, which are used for further analysis. Galaxy classification and photometric redshift estimation based on spectral template matching with zebra software. The obtained redshift accuracy is σNMAD < 0.0043. Using the SED-fitting cigale code, we obtained the main properties of the stellar population of galaxies, such as rest-frame (u − r)res colour, stellar mass, extinction, and mass-weighted age with a precision of 0.16 ± 0.07 mag, 0.14 ± 0.04 dex, 0.27 ± 0.1 mag, and 0.08 ± 0.04 dex, respectively. Using a dust-corrected colour–mass diagram, we divided the full sample into populations of red and blue galaxies and considered the dependencies between stellar mass and age. Throughout cosmic time, red sequence galaxies remain older and more massive than blue cloud galaxies. The star formation history of a complete subsample of galaxies selected in the redshift range 0.05 ≤ z ≤ 0.015 with <$\mathrm{log} M \mathrm{\gt }_\mathrm{[M_\odot ]}$>8.3 shows an increase in the SFRD up to z ∼ 3, under the results obtained in earlier studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Advances in Resin Management Using 3R-Scan - 20154

The most important factor underlying optimal waste management is developing a clear picture of the radioactivity content of the waste and its impact on waste disposal cost. For over 35 years since the publishing of 10CFR61, waste characterization has relied on sampling the final waste product after formation. In the days following 10CFR61, the cost of final disposal was marginal with only a small impact on the overall costs. Constraints were added by provisions of the Low Level Waste Policy Act of 1985 leading to increasingly limited access to those disposal sites that remained available. In addition, Nuclear Regulatory Commission (NRC) pressure promoting waste volume reduction led to disposal costs inevitably rising. Despite this, characterization practices in monitoring of waste generation for activity content still center on the same dated processes. This results in a disposal classification on the basis of endpoint sampling without consideration of the homogeneity of the waste mixture. It can also disregard consideration of the representativeness of the single or small sample base. As a minimum effort, a formalized sampling program of a fixed grouping of waste streams can be implemented that could account for more than 95% of all of the activity carried in solid waste products. The sample results for each radionuclide could then be trended as time passes to develop reasonable scaling factors for difficult to measure radionuclides. This process, identified in NRC guidance, has been rigorously followed by a relatively small number of facilities. The trended scaling factors serve to improve accuracy by identifying anomalous results that could otherwise go undetected. Direct monitoring of the accumulation of activity in process streams generating solid radwaste, including demineralizers and filter streams, is a more precise approach. Nearly all of these streams are monitored by plant chemistry on a regular schedule to maintain water quality. This paper discusses viable options for developing the basis for characterization through process monitoring of the accumulation of activity at the point of generation. Special focus is on resin bed tracking and how process knowledge of these streams can be brought together to form a consistent and precise solid waste radioactivity inventory. Some of the specific points covered in this paper include the merger of the fission product release computer program, 3R-STAT, with the radwaste sample analysis computer program, SCAN4 to create 3R-SCAN, the importance of individual waste stream influences on the overall source term, and the use of historic sample data to develop scaling factors using an automated process. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Strong dependence of Type Ia supernova standardization on the local specific star formation rate

As part of an on-going effort to identify, understand and correct for astrophysics biases in the standardization of Type Ia supernovae (SN Ia) for cosmology, we have statistically classified a large sample of nearby SNe Ia into those that are located in predominantly younger or older environments. This classification is based on the specific star formation rate measured within a projected distance of 1 kpc from each SN location (LsSFR). This is an important refinement compared to using the local star formation rate directly, as it provides a normalization for relative numbers of available SN progenitors and is more robust against extinction by dust. We find that the SNe Ia in predominantly younger environments are Δ Y = 0.163 ± 0.029 mag (5.7 σ ) fainter than those in predominantly older environments after conventional light-curve standardization. This is the strongest standardized SN Ia brightness systematic connected to the host-galaxy environment measured to date. The well-established step in standardized brightnesses between SNe Ia in hosts with lower or higher total stellar masses is smaller, at Δ M = 0.119 ± 0.032 mag (4.5 σ ), for the same set of SNe Ia. When fit simultaneously, the environment-age offset remains very significant, with Δ Y = 0.129 ± 0.032 mag (4.0 σ ), while the global stellar mass step is reduced to Δ M = 0.064 ± 0.029 mag (2.2 σ ). Thus, approximately 70% of the variance from the stellar mass step is due to an underlying dependence on environment-based progenitor age. Also, we verify that using the local star formation rate alone is not as powerful as LsSFR at sorting SNe Ia into brighter and fainter subsets. Standardization that only uses the SNe Ia in younger environments reduces the total dispersion from 0.142 ± 0.008 mag to 0.120 ± 0.010 mag. Overall, we show that as environment-ages evolve with redshift, a strong bias, especially on the measurement of the derivative of the dark energy equation of state, can develop. Fortunately, data that measure and correct for this effect using our local specific star formation rate indicator, are likely to be available for many next-generation SN Ia cosmology experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Aging of galaxies along the morphological sequence, marked by bulge growth and disk quenching

Aims: We revisit the color bimodality of galaxies using the extensive EFIGI morphological classification of nearby galaxies. Methods: The galaxy profiles from the Sloan Digital Sky Survey (SDSS) gri images were decomposed as a bulge and a disk by controlled profile modeling with the Euclid SourceXtractor++ software. The spectral energy distributions from our resulting gri SDSS photometry complemented with Galaxy Evolution Explorer (GALEX) NUV photometry were fitted with the ZPEG software and PEGASE.2 templates in order to estimate the stellar masses and specific star formation rates (sSFR) of whole galaxies as well as their bulge and disk components. Results: The absolute NUV-r color versus stellar mass diagram shows a continuous relationship between the present sSFR of galaxies and their stellar mass, which spans all morphological types of the Hubble sequence monotonously. Irregular galaxies to intermediate-type Sab spirals make up the “Blue Cloud” across 4 orders of magnitude in stellar mass but a narrow range of sSFR. This mass build-up of spiral galaxies requires major mergers, in agreement with their frequently perturbed isophotes. At high mass, the Blue Cloud leads to the “Green Plain”, dominated by S0a and Sa early-type spirals. It was formerly called the “Green Valley”, due to its low density, but we rename it because of its wide stretch and nearly flat density over ~2 mag in NUV-r color (hence sSFR), despite a limited range of stellar mass (1 order of magnitude). The Green Plain links up the “Red Sequence”, containing all lenticular and elliptical galaxies with a 2 order of magnitude mass interval, and systematically higher masses for the ellipticals. We confirm that the Green Plain cannot be studied using u - r optical colors because it is overlayed by the Red Sequence, hence NUV data are necessary. Galaxies across the Green Plain undergo a marked growth by a factor 2 to 3 in their bulge-to-total mass ratio and a systematic profile change from pseudo to classical bulges, as well as a significant reddening due to star formation fading in their disks. The Green Plain is also characterized by a maximum stellar mass of 10 11.7 M ⊙ beyond which only elliptical galaxies exist, hence supporting the scenario of ellipticals partly forming by major mergers of massive disk galaxies. Conclusions: The EFIGI attributes indicate that dynamical processes (spiral arms and isophote distortions) contribute to the scatter of the Main Sequence of star-forming galaxies (Blue Cloud), via the enhancement of star formation (flocculence, HII regions). The significant bulge growth across the Green Plain confirms that it is a transition region, and excludes a predominantly quick transit due to rapid quenching. The high frequency of bars for all spirals as well as the stronger spiral arms and flocculence in the knee of the Green Plain suggest that internal dynamics, likely triggered by flybys or (mainly minor) mergers, may be the key to the bulge growth of massive disk galaxies, which is a marker of the aging of galaxies from star forming to quiescence. The Hubble sequence can then be considered as an inverse sequence of galaxy physical evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Benzo[a]pyrene (BaP) metabolites predominant in human plasma following escalating oral micro-dosing with [ 14 C]-BaP

Benzo[a]pyrene (BaP) is formed by incomplete combustion of organic materials (petroleum, coal, tobacco, etc.). BaP is designated by the International Agency for Research on Cancer as a group 1 known human carcinogen; a classification supported by numerous studies in preclinical models and epidemiology studies of exposed populations. Risk assessment relies on toxicokinetic and cancer studies in rodents at doses 5–6 orders of magnitude greater than average human uptake. Using a dose–response design at environmentally relevant concentrations, this study follows uptake, metabolism, and elimination of [ 14 C]-BaP in human plasma by employing UPLC - accelerator mass spectrometry (UPLC-AMS). Volunteers were administered 25, 50, 100, and 250 ng (2.7–27 nCi) of [ 14 C]-BaP (with interceding minimum 3-week washout periods) with quantification of parent [ 14 C]-BaP and metabolites in plasma measured over 48 h. [ 14 C]-BaP median T max was 30 min with C max and area under the curve (AUC) approximating dose-dependency. Marked inter-individual variability in plasma pharmacokinetics following a 250 ng dose was seen with 7 volunteers as measured by the C max (8.99 ± 7.08 ng × mL -1 ) and AUC0-48hr (68.6 ± 64.0 fg × hr -1 × mL -1 ). Approximately 3–6% of the [ 14 C] recovered (AUC 0-48 hr ) was parent compound, demonstrating extensive metabolism following oral dosing. Metabolite profiles showed that, even at the earliest time-point (30 min), a substantial percentage of [ 14 C] in plasma was polar BaP metabolites. The best fit modeling approach identified non-compartmental apparent volume of distribution of BaP as significantly increasing as a function of dose (p = 0.004). Bay region tetrols and dihydrodiols predominated, suggesting not only was there extensive first pass metabolism but also potentially bioactivation. AMS enables the study of environmental carcinogens in humans with de minimus risk, allowing for important testing and validation of physiologically based pharmacokinetic models derived from animal data, risk assessment, and the interpretation of data from high-risk occupationally exposed populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Pulsed Thermal Tomography Nondestructive Examination of Additively Manufactured Reactor Materials and Components (Final Technical Report)

Metal Additive Manufacturing (AM) is a promising method for cost-efficient fabrication of complex shape structures for applications in harsh environment, such as in a nuclear reactor. However, internal defects (pores) occur in high-strength AM alloys, which are manufactured with Laser Powder Bed Fusion (LPBF) AM method. Pulsed Infrared Thermography (PIT) is an efficient nondestructive evaluation (NDE) method to examine actual structures, because this method offers one-sided non-contact measurements, and fast processing of large sample areas. However, imaging of material defects, particularly defects with sizes at microscopic level, is challenging. In this report, we benchmark the performance of several Unsupervised Learning (UL) algorithms designed to enhance imaging of microscopic defects in metals with PIT. UL aims to learn the latent principal patterns (dictionaries) in PIT data to detect defects with minimal human supervision. Performance of Independent Component Analysis (ICA), Sparse Coding (SC), Principal Component Analysis (PCA) and Exploratory Factor Analysis (EFA) was compared using F-score, UL model training time and defects reconstruction time. We obtained the average F-score of 0.75, and a highest F-score of 0.89 for the EFA algorithm. Overall, EFA outperforms other UL algorithms considered in this study. In another approach, we investigate Thermal Tomography (TT), which is a computational method for reconstruction of depth profile of internal material defects from PIT nondestructive evaluation (NDE). TT algorithm obtains depth reconstructions of thermal effusivity, which has been shown to provide visualization of subsurface internals defects in metals. In many applications, one needs to determine the defect shape and orientation from reconstructed effusivity images. Interpretation of TT images is non-trivial because of blurring, which increases with depth due to heat diffusion-based nature of image formation. We have developed a deep learning convolutional neural network (CNN) to classify size and orientation of subsurface material defects in TT images. CNN was trained with TT images produced with computer simulations of 2D metallic structures (thin plates) containing elliptical subsurface voids. Performance of CNN was investigated using test TT images developed with computer simulations of plates containing elliptical defects, and defects with shape imported from scanning electron microscopy (SEM) images. CNN demonstrated the ability to classify radii and angular orientation of elliptical defects in previously unseen test TT images. We have also demonstrated that CNN trained on TT images of elliptical defects is capable of classifying shape and orientation of irregular defects. Training the CNN on irregular defect shapes instead of on elliptical shapes would make the resulting classifications more descriptive of actual defect shapes. However, this requires a much higher volume of SEM images of material defects, which are difficult to obtain because of random occurrence of defects in LPBF. To address this challenge, we developed a generative adversarial network (GAN) to augment the existing dataset of SEM defect images. The GAN model is demonstrated to create novel yet realistic defect shapes that can be used as input for simulated PTT images to train CNN. We also investigate several approaches based on Gaussian Random Circle and Bezier Curves for constructing parametric models of irregular-shape defects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Geometric GNNs for charged particle tracking at GlueX

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of graphical processing units (GPUs). Finally, we compare the GNN implementation on GPU and field-programmable gate array and describe the trade-off.

batched GNN pipeline↗
DOE OSTI2021

NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

In this work, we present NENCI-2021, a benchmark database of ~8000 Non-Equilibirum Non-Covalent Interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet the growing demand for large and high-quality quantum mechanical data in the chemical sciences, NENCI-2021 starts with the 101 molecular dimers in the widely used S66 and S101 databases and extends the scope of these works by (i) including 40 cation–π and anion–π complexes, a fundamentally important class of non-covalent interactions that are found throughout nature and pose a substantial challenge to theory, and (ii) systematically sampling all 141 intermolecular potential energy surfaces (PESs) by simultaneously varying the intermolecular distance and intermolecular angle in each dimer. Designed with an emphasis on close contacts, the complexes in NENCI-2021 were generated by sampling seven intermolecular distances along each PES (ranging from 0.7× to 1.1× the equilibrium separation) and nine intermolecular angles per distance (five for each ion–π complex), yielding an extensive database of 7763 benchmark intermolecular interaction energies (E int ) obtained at the coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory. The E int values in NENCI-2021 span a total of 225.3 kcal/mol, ranging from -38.5 to +186.8 kcal/mol, with a mean (median) E int value of -1.06 kcal/mol (-2.39 kcal/mol). In addition, a wide range of intermolecular atom-pair distances are also present in NENCI-2021, where close intermolecular contacts involving atoms that are located within the so-called van der Waals envelope are prevalent—these interactions, in particular, pose an enormous challenge for molecular modeling and are observed in many important chemical and biological systems. A detailed symmetry-adapted perturbation theory (SAPT)- based energy decomposition analysis also confirms the diverse and comprehensive nature of the intermolecular binding motifs present in NENCI-2021, which now includes a significant number of primarily induction-bound dimers (e.g., cation–π complexes). NENCI-2021 thus spans all regions of the SAPT ternary diagram, thereby warranting a new four-category classification scheme that includes complexes primarily bound by electrostatics (3499), induction (700), dispersion (1372), or mixtures thereof (2192). A critical error analysis performed on a representative set of intermolecular complexes in NENCI-2021 demonstrates that the E int values provided herein have an average error of ±0.1 kcal/mol, even for complexes with strongly repulsive E int values, and maximum errors of ±0.2–0.3 kcal/mol (i.e., ~±1.0 kJ/mol) for the most challenging cases. For these reasons, we expect that NENCI-2021 will play an important role in the testing, training, and development of next-generation classical and polarizable force fields, density functional theory approximations, wavefunction theory methods, and machine learning based intra- and inter-molecular potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Application of entropy and signal energy for ultrasound-based classification of three-dimensional printed polyetherketoneketone components

This paper describes a preliminary method for the classification of annealed and unannealed polyetherketoneketone (PEKK) components manufactured using a material extrusion three-dimensional (3D) printing process. PEKK is representative of a class of high-performance thermoplastics that are increasingly employed as feedstocks for use in 3D printing. PEKK components may be used continuously at elevated temperatures, are chemically resistant, and able to withstand large mechanical loads. These properties render PEKK suitable as a metal component replacement in aerospace applications, high-temperature industrial applications, and surgical implants. The structure of PEKK is semi-crystalline with the specific crystallinity correlating to the final properties during application, making determination of this property crucial. This study compares three different signal processing techniques intended to distinguish annealed (high crystallinity) from unannealed (low crystallinity) components using backscattered ultrasound. The first is energy-based and is unable to detect annealing. The second two are based on different entropies of the backscattered signal: a limiting form of Renyi's entropy and a limiting form of joint entropy. The joint entropy values for the annealed and unannealed specimens fall into two non-overlapping intervals and have a statistical separation of two standard deviations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

ZTF SN Ia DR2 follow-up: Exploring the origin of the Type Ia supernova host galaxy step through Si II velocities

The relation between Type Ia supernovae (SNe Ia) and the stellar masses of their host galaxy is well documented. In particular, Hubble residuals display a distinct luminosity shift based on host mass. This is known as the mass step. This effect is widely used as an additional correction factor in the standardisation of SN Ia luminosities. We investigate the Hubble residuals and the mass step of normal SNe Ia in the context of Si IIλ6355 velocities based on 277 normal SNe Ia that are near their peak in the second data release (DR2) of the Zwicky Transient Facility (ZTF). We divided the sample into high-velocity (HV) and normal-velocity (NV) SNe Ia, separated at 12,000 km s −1 . This produced a sample of 70 HV and 207 NV objects. We then explored potential environment- and/or progenitor-related effects by investigating the Si IIλ6355 velocities with parameters such as the light-curve stretch x 1 , the colour c, and the host galaxy properties. Although we only find a marginal difference between the Hubble residuals of HV and NV SNe Ia, the NV mass step is 0.149 ± 0.024 mag (6.3σ). The HV mass step is smaller, 0.046 ± 0.041 mag (1.1σ), and is consistent with zero. The difference between the NV and HV mass steps is modest, at ∼2.2σ. Moreover, the clearest subtype difference appears for SNe in central regions (d DLR < 1), where NV SNe Ia show a large mass step, whereas HV SNe Ia are consistent with no step, yielding a difference of 3.1–3.6σ between NV and HV SNe Ia. We observe a host-colour step for both subtypes. NV SNe Ia show a step of 0.142 ± 0.024 mag (5.9σ), while HV SNe Ia show a step of 0.158 ± 0.042 mag (3.8σ), where the HV SNe Ia step appears to be larger, but the significance is lower because the sample size is smaller. Overall, the NV and HV colour steps are statistically consistent. HV SNe Ia also show modest (∼2.5–3σ) steps in certain subsets, such as those in outer regions (d DLR > 1), whereas NV SNe display stronger environmental trends. Our results indicate that NV SNe Ia appear to be more environmentally sensitive, particularly in central likely metal-rich and older regions, while HV SNe Ia show weaker and subset-dependent trends. This suggests that applying a universal mass-step correction might introduce biases, and that incorporating refined classifications and/or environment-dependent factors, such as the location within the host, might improve future cosmological analyses beyond the standard x 1 and c cuts.

supernovae: general↗