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DOE OSTI2025

Sigma: Uncertainty Propagation for C++

Sigma is a header-only C++-17 library for uncertainty propagation, inspired by uncertainties for Python and Measurements.jl for Julia. The library tracks the functional correlation between dependent and independent variables, ensuring that the uncertainty of the independent variables is properly considered in the calculation of the dependent variables’ uncertainties. It is intended as a near drop-in replacement for the standard floating point types (aside from uncertainty specification), and aims to be easily interoperable with the existing standard types.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Creating the First Interactive Mobility Data Landscape

As the world continues to be driven increasingly driven by data, the ways this data is sorted and collected is critical for researchers and specification creators. In the world of mobility data, there are few if any de jure standards connecting data, and there is little knowledge on the gaps that exist in the data. In this project we have created an interactive landscape where mobility data and data specifications can be categorized and organized in an easy-to-use living document.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Applying a Template of Expected Uncertainties to Updating 239 Pu(n,f) Cross-section Covariances in the Neutron Data Standards Database

Templates of uncertainties expected in specific measurement types were recently developed. One aim of these templates is to help evaluators in identifying (1) missing or suspiciously low uncertainties and (2) missing correlations between uncertainties of the same and different experiments, when estimating covariances for experimental data employed in their evaluations. These templates also provide realistic estimates of standard deviations and correlations for a particular uncertainty source and measurement type that can be used by evaluators in situations where they are not supplied by the experimenters. This information allows for a more comprehensive uncertainty analysis across all measurements considered in an evaluation and, thus, more realistic evaluated covariances. Here, in this work, we extend a template that is applicable to uncertainties expected in neutron-induced fission, (n,f), cross-section measurements. It is applied to improving covariances of 239 Pu(n,f) cross-section measurements in the database underlying the Neutron Data Standards evaluations. This particular example was chosen since this evaluation is primarily based on experimental information. Also, some uncertainties of individual 239 Pu(n,f) cross-section experiments in this database were suspected to be underestimated. The evaluated uncertainties obtained after updating the covariances in the database by means of the template indeed do increase compared to their original values. Even more importantly, the evaluated mean values change noticeably. These modified cross sections impact application calculations significantly, as is demonstrated by employing them in simulations of the effective neutron multiplication factor for a few selected critical assemblies. However, this updated evaluated 239 Pu(n,f) cross section should not be interpreted as the final one that should replace values of the current Neutron Data Standards project. Evaluations for the Neutron Data Standards of the 239 Pu(n,f) cross section must be linked to many other observables included in the associated database, most notably to cross sections for 235 U(n,f), but also to those for 10 B(n, α ), 6 Li(n,t), 238 U(n,f), and 238 U(n, γ ), because of included measurements of the 239 Pu(n,f) cross section that appear as ratios to these reactions. Some of these other reactions are correlated to further observables in the database. Hence, updating uncertainties of data sets of any of these observables can potentially impact the 239 Pu(n,f) cross section. Uncertainties for all measurements of these linked physical observables have to be updated before a comprehensive evaluation of the 239 Pu(n,f) cross section and its corresponding uncertainties can be provided.

239Pu Neutron-induced fission cross-section↗

DOE OSTI2021

Sensor-Assisted Fault Mitigation in Quantum Computation

We propose a method for assisting fault mitigation in quantum computation through the use of sensors, co-located near physical qubits. Specifically, we consider using transition edge sensors co-located on silicon substrates hosting superconducting qubits to monitor for energy injection from ionizing radiation that has been demonstrated to increase decoherence in transmon qubits. We generalize from these two physical device concepts and explore the potential advantages of co-located sensors to assist fault mitigation in quantum computation. In the simplest scheme, co-located sensors beneficially assist rejection of calculations potentially affected by environmental disturbances. Investigating the potential computational advantage further required development of an extension to the standard formulation of quantum error correction. In a specific case the standard three-qubit, bit flip quantum correction code, we show that given a 20% overall error probability per qubit, approximately 90% of repeated calculation attempts are correctable. However, when sensor-detectable errors account for 45% of overall error probability, the use of colocated sensors uniquely associated with independent qubits, boosts the fraction of correct final-state calculations to 96% at the cost of rejecting 7% of repeated calculation attempts.

Orrell, John L.↗

DOE OSTI2023

Towards Geospatial Knowledge Graph Infused Neuro-Symbolic AI for Remote Sensing Scene Understanding

Deep learning has proven its effectiveness in numerous tasks for remote sensing scene understanding. However there is an increasing interest to explore fusion of domain-specific background information to the deep neural network to further improve its performance. Remote sensing researchers are also working towards developing models that generalize and adapt to multiple applications. Generalization challenges coupled with the scarcity of large corpora of high-quality noise-free labelled data, have together fueled an interest for leveraging background information. Knowledge graphs serve as excellent choice to represent domain-specific information in a structured, standardized and extensible manner. Integrating symbolic knowledge representations in the form of Knowledge Graph Embedding (KGE) to perform neuro-symbolic reasoning is an emerging research direction promising significant impacts. This vision paper seeks to position ideas and provoke early thoughts toward advancing neuro-symbolic artificial intelligence in the context of geospatial challenges. Specifically, it conceptualizes and elaborates on an architecture for infusing geospatial knowledge from knowledge graph in a deep neural network pipeline. As guiding case studies - land-use land-cover classification, object detection and instance segmentation can benefit from infusing spatio-contextual information with remote sensing imagery. The discussion further reflects on and articulates the challenges and explainable AI opportunities anticipated when scaling and maintaining large-scale geospatial knowledge graphs.

Potnis, Abhishek↗

DOE OSTI2023

Transactive Energy Communications Interface Standards Landscape

Transactive energy represents distributed, optimal-seeking coordination approaches for managing the operation of large numbers of energy-related devices and systems. The concept assumes intelligent agents interact with other agents on behalf of their owners to balance the supply and demand of energy and coordinate other operation services in an electric system. They do this by exchanging value signals for services in near-term and forward time periods using market mechanisms. The technique is particularly applied to coordination of flexibility in operating distributed energy resources. The integration of large numbers of devices requires that they be able to connect and interoperate easily and reliably. Given the many technologies and solution providers integrating products, communications interfaces based on clear, unambiguous specifications with supporting tests require standardization and adoption by the community of system integrators. This report reviews the state of communications interface standards that show promise for transactive energy approaches to the coordination of distributed energy resources. It reviews promising standards to highlight challenges and gaps. It offers structured comparisons between standards and the features offered by their ecosystems of participants.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Standard atomic weights of the elements 2021 (IUPAC Technical Report)

Following the reviews of atomic-weight determinations and other cognate data in 2015, 2017, 2019 and 2021, the IUPAC (International Union of Pure and Applied Chemistry) Commission on Isotopic Abundances and Atomic Weights (CIAAW) reports changes of standard atomic weights. The symbol A r°(E) was selected for standard atomic weight of an element to distinguish it from the atomic weight of an element E in a specific substance P, designated A r(E, P). The CIAAW has changed the values of the standard atomic weights of five elements based on recent determinations of terrestrial isotopic abundances. The standard atomic weight of argon and lead have changed to an interval to reflect that the natural variation in isotopic composition exceeds the measurement uncertainty of A r(Ar) and A r(Pb) in a specific substance. The standard atomic weights and/or the uncertainties of fourteen elements have been changed based on the Atomic Mass Evaluations 2016 and 2020 accomplished under the auspices of the International Union of Pure and Applied Physics (IUPAP). A r° of Ho, Tb, Tm and Y were changed in 2017 and again updated in 2021.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Technical note: AQMEII4 Activity 1: evaluation of wet and dry deposition schemes as an integral part of regional-scale air quality models

We present in this technical note the research protocol for phase 4 of the Air Quality Model Evaluation International Initiative (AQMEII4). This research initiative is divided into two activities, collectively having three goals: (i) to define the current state of the science with respect to representations of wet and especially dry deposition in regional models, (ii) to quantify the extent to which different dry deposition parameterizations influence retrospective air pollutant concentration and flux predictions, and (iii) to identify, through the use of a common set of detailed diagnostics, sensitivity simulations, model evaluation, and reduction of input uncertainty, the specific causes for the current range of these predictions. Activity 1 is dedicated to the diagnostic evaluation of wet and dry deposition processes in regional air quality models (described in this paper), and Activity 2 to the evaluation of dry deposition point models against ozone flux measurements at multiple towers with multiyear observations (to be described in future submissions as part of the special issue on AQMEII4). The scope of this paper is to present the scientific protocols for Activity 1, as well as to summarize the technical information associated with the different dry deposition approaches used by the participating research groups of AQMEII4. In addition to describing all common aspects and data used for this multi-model evaluation activity, most importantly, we present the strategy devised to allow a common process-level comparison of dry deposition obtained from models using sometimes very different dry deposition schemes. The strategy is based on adding detailed diagnostics to the algorithms used in the dry deposition modules of existing regional air quality models, in particular archiving diagnostics specific to land use–land cover (LULC) and creating standardized LULC categories to facilitate cross-comparison of LULC-specific dry deposition parameters and processes, as well as archiving effective conductance and effective flux as means for comparing the relative influence of different pathways towards the net or total dry deposition. This new approach, along with an analysis of precipitation and wet deposition fields, will provide an unprecedented process-oriented comparison of deposition in regional air quality models. Examples of how specific dry deposition schemes used in participating models have been reduced to the common set of comparable diagnostics defined for AQMEII4 are also presented.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A Simple Data-Centric Methodology for Producible Geothermal Well Determinations: Preprint

The Bureau of Land Management (BLM) has traditionally lacked a standardized methodology for determining if a newly drilled geothermal well is "producible," a designation essential for deciding whether a lease should be "held by production." This is a straightforward problem to solve in oil and gas: Demonstrate that a well is economically viable, meaning it produces sufficient oil or gas to exceed direct operating costs and lease-related expenses, such as rentals or minimum royalties. In geothermal, the problem is more complex: Geothermal wells are tightly coupled with the downstream infrastructure - specifically, the power plant, which is often not designed until well after a lease is deemed as "held by production." Although this designation is critical for advancing geothermal power plant development on BLM-managed lands, current geothermal well assessments often rely on ad hoc approaches that can be complex, operator-biased, and heavy in assumptions related to economic viability. To address this, we have developed two complementary methodologies: a minimum power requirement-based approach and a productivity index (PI)-based approach. These methods leverage key flow test data - pressure, temperature, flow rate, and specific enthalpy - to provide reliable and standardized producible well determinations. The minimum power requirement-based approach evaluates wells against specific power output thresholds informed by reservoir experts and the associated temperature requirements. The PI-based approach assesses well productivity using widely accepted reservoir engineering metrics, proposing a threshold of 2.5 kg/s/bar. Both methods are data-driven and grounded in empirical production data from operational geothermal wells, avoiding uncertain economic assumptions while maintaining decision-making accuracy. Wells falling below key performance thresholds (i.e., PI, specific power) are deemed non-producible. These methodologies aim to streamline BLM's decision-making process, reduce nontechnical barriers to geothermal energy adoption, and enable regulatory expansion into states lacking geothermal expertise. Preliminary results indicate clear trends and thresholds in production data that provide actionable insights for evaluating well producibility. Validation using well completion report (WCR) data is ongoing, with promising results demonstrating the potential for these standardized methodologies to impact geothermal development significantly.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

A study of events with photoelectric emission in the DarkSide-50 liquid argon Time Projection Chamber

Finding unequivocal evidence of dark matter interactions in a particle detector is a major goal of research in physics. Liquid argon time projection chambers offer a path to probe Weakly Interacting Massive Particles scattering cross sections on nuclei down to the so-called neutrino floor, in a mass range from a few GeV to hundreds of TeV. Based on the successful operation of the DarkSide-50 detector at LNGS, a new and more sensitive experiment, DarkSide-20k, has been designed and is now under construction. A thorough understanding of the DarkSide-50 detector response and, therefore, of all types of events observed in the detector, is essential for the optimal design of the new experiment. In this article, we report on a specific set of events, namely, standard two-pulse scintillation–ionization signals with a third small amplitude pulse, occurring within the 440 μ s data acquisition window of standard events. Some of these events are due to the photoionization of the TPC cathode. We compare our results with those published by collaborations using liquid xenon time projection chambers, which observed a similar phenomenon, and, in particular, with a recent paper by the LUX Collaboration (D.S. Akerib et al. Phys.Rev.D 102, 092004 (2020)) From the measured rate of these events, we estimate for the first time the quantum efficiency of the tetraphenyl butadiene deposited on the DarkSide-50 cathode at wavelengths of around 128 nm, in liquid argon. Also, both experiments observe events likely related to the photoionization of impurities in the liquid. The probability of photoelectron emission per unit length turns out to be an order of magnitude lower in DarkSide-50 than in LUX.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

A numerical and experimental approach to compare the effect of sample thickness in small in-situ SEM and large ex-situ tensile testing in Alloy 709

ASTM standards for tensile tests define specific sample size requirements regardless of grain size of the material. However, sample size requirements for testing should be considered in conjunction with the number of grains within its reduced cross-sectional area. This is particularly important for in-situ Scanning Electron Microscope (SEM) tensile tests, as they have to be conducted on smaller samples. In this study, a comprehensive experimental and numerical evaluation of the effect of specimen thickness (and the resulting number of grains within the cross-section) were conducted using in-situ SEM tensile test (on submillimeter thick samples) and ex-situ tensile tests (on samples of 0.68–5.9 mm thickness) and the results are compared with FEM simulations outcome. All tests were conducted at room temperature and the results are correlated to the number of grains within the thickness of specimens. The tensile test results indicated that even though the 0.2% proof stress and the tensile strength do not vary for the current range of thicknesses (with number of grains in the cross-section varying from 13 to 118), a difference in necking mechanism exists. Post tensile strength, thinner samples undergo more shear failure and diagonal localized necking whereas thicker samples experience more diffuse necking indicated by decreased area of shear failure at the edges and increased area of dimpled tensile failure at the center of the sample. Further, FEM results complement the experimental findings by showing the formation of conjugated localized shear bands on the upper and lower surface in the 0.68 mm thick sample and shear bands combining to form singular shear bands in thicker samples. These results also confirm the validity of the in-situ SEM tensile tests conducted on thinner samples as long as the required minimum number of grains exist within the cross-section.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Grain2mesh: A Python and cubit mesh generator from unprocessed mesoscale images

Predicting bulk behavior from microscale features constitutes a key objective in multiscale modeling research, often involving numerical models composed of finite elements that capture the diversity of constituent phases, shapes, and orientations within the material. The Grain2mesh toolbox allows the user to input unprocessed mesoscopic images for automatic segmentation, pre-processing, quality control, and numerical mesh generation. The numerical mesh generation incorporates Cubit routines to generate robust multi-phase mesh structure for use in computational mechanics solvers. The python classes developed contain detailed documentation and examples to support standard usage and case-specific alternative options.

58 GEOSCIENCES↗

DOE OSTI2020

From synchrotrons for XFELs: the soft x-ray near-edge spectrum of the ESCA molecule

A predictive understanding of soft x-ray near-edge absorption spectra of small molecules is an enduring theoretical challenge and of current interest for x-ray probes of molecular dynamics. We report the experimental absorption spectrum for the electron spectroscopy for chemical analysis (ESCA) molecule (ethyl trifluoroacetate) near the carbon 1s absorption edge between 285-300 eV. Furthermore, the ESCA molecule with four chemically distinct carbon sites has previously served as a theoretical benchmark for photoelectron spectra and now for photoabsorption spectra. We report a simple edge-specific approach for systematically expanding standard basis sets to properly describe diffuse Rydberg orbitals and the importance of triple excitations in equation-of-motion coupled-cluster calculations of the energy interval between valence and Rydberg excitations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Nuclear charge densities in spherical and deformed nuclei: Toward precise calculations of charge radii

Precise measurements of atomic transitions affected by electron-nucleus hyperfine interactions offer sensitivity to explore basic properties of the atomic nucleus and study fundamental symmetries, including the search for new physics beyond the standard model of particle physics. Specifically, such measurements, augmented by atomic and nuclear calculations, will enable extraction of the higher-order radial moments of the charge-density distribution in spherical and deformed nuclei. The new data impose higher precision requirements on a theoretical description. The nuclear charge density is composed of the proton point distribution folded with the nucleonic charge distributions. The latter induce subtle relativistic corrections due to the coupling of nucleon magnetic moments with the nuclear spin-orbit density. Additional corrections come from the effect of center-of-mass projection. We assess the precision of nuclear charge density calculations by studying the behavior of relativistic and center-of-mass motion corrections to the second and fourth charge radial moments. Special attention has been paid to the magnetic spin-orbit density associated with the local variations of the spin-orbit current. The calculations for semimagic and open-shell nuclei are performed in the framework of self-consistent mean-field theory using quantified energy density functionals and density-dependent pairing forces. We used the general expression for the spin-orbit form factor that is valid for spherical and deformed nuclei. We studied the impact of various correction terms on the charge radii, fourth radial moments, diffraction radii, and surface thickness of spherical and deformed nuclei. The spin-orbit corrections to charge radial moments and surface thickness show strong shell fluctuations which can make an appreciable effect when aiming at high-precision predictions of isotopic shifts. The inclusion of relativistic and center-of-mass corrections impacts the quality of energy density functionals optimized to charge radii data. To establish reliable constraints on the existence of new forces from isotope shift measurements, precise calculations of nuclear charge densities of deformed nuclei are needed. The proper inclusion of the spin-orbit charge density and other correction terms is essential when aiming at extraction of subtle effects which become particularly visible in isotopic trends. It is also important when developing high-quality nuclear energy density functionals optimized using heterogeneous datasets involving absolute charge radii, differential charge radii, and charge form factor properties deduced from electron-scattering data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

BuildingQA: A Benchmark for Natural Language Question Answering over Building Knowledge Graphs

Graph-based representations of building metadata using ontologies like Brick are vital for smart building applications, but querying them remains a challenge for practitioners. Knowledge Graph Question Answering (KGQA) systems, meant to retrieve answers from natural language questions, traditionally require large-scale training data, making them ill-suited for the specialized and data-scarce building domain. The advent of Large Language Models (LLMs) offers a paradigm shift, enabling zero-shot natural language querying without building/domain-specific training. Yet, there is no standardized benchmark for building-specific KGQA which can guide and validate research in this area. To address this gap, our work makes three primary contributions. First, we introduce the BuildingQA Benchmark Dataset, constructed through a multi-stage process of collecting practitioner data, augmenting it with LLMs for linguistic diversity, and curating a final set of 188 questions across 4 buildings. Second, we characterize the benchmark's complexity and ambiguity, introducing a novel method to quantify its "lexical gap" and providing a four-stage diagnostic framework for analyzing how systems fail. Third, we benchmark zero-shot LLM-powered KGQA systems to establish baseline performance and analyze their failure modes. Our evaluation reveals that top-performing systems achieve a maximum F1 score of only 0.38. This result does not indicate a failure of these powerful systems, but rather underscores the unique challenges posed by our benchmark. It demonstrates a critical performance gap, showing that current methods successful on general KGs struggle with the specific lexical and structural nuances of the building domain. BuildingQA1 thus provides the benchmark dataset and foundational analysis needed to drive the development of novel, domain-aware methods required to unlock the use of semantic data in buildings.

Mulayim, Ozan Baris↗

DOE OSTI2023

Enabling off-highway diesel engine downsizing and performance improvement using electrically assisted turbocharging

Internal combustion engine (ICE) downsizing through various turbocharging configurations is generally known by the powertrain design community as an effective means to reduce frictional losses, increase waste heat recovery, and improve fuel efficiency while increasing engine power density. However, often is the case that turbocharging strategies, including variable geometry turbochargers, and regulated two-stage turbochargers, incur the performance tradeoff between transient response and fuel economy (pumping losses) at high engine speeds. For off-highway vehicles having particularly transient and high-powered duty cycles, efforts to improve this tradeoff and increase operational flexibility have turned to evaluating various electrified air system architectures. In this study, a 4.5 L diesel-ICE configured with an electrically driven compressor (eBooster ® ) is placed in series with a conventional turbocharger and integrated into a 48 V mild-hybrid powertrain architecture. The objective of this powertrain configuration is to enable engine downsizing by 34%, replacing the current 6.8 L ICE platform with the hybridized 4.5 L ICE concept. The commercial 1-D simulation software GT-SUITE is used for powertrain system development and system optimization. Development and validation of the GT-SUITE model and air system controls is concurrently supported through experimental data collection. The simulation model development includes using machine learning methods for optimizing exhaust gas dilution, injection timing, and eBooster ® power to improve steady-state and transient brake-specific fuel consumption while minimizing criteria pollutant emissions. It was found that total specific fluid consumption over the standardized non-road transient engine duty cycle could be reduced by 18% over the current 6.8 L engine by using an optimized eBoosted 4.5 L engine. The hybridized 4.5 L engine concept concurrently showed sufficient transient response capability and nearly an order of magnitude reduction in duty cycle total soot production.

25 ENERGY STORAGE↗

DOE OSTI2026

Dataset for Blueprinting Electrified Transit System Implementation

This dataset contains the figures and tabulated results generated from a system-level optimization study of transit fleet electrification planning. The dataset does not include executable modeling code required to reproduce the optimization. The dataset includes results for optimized charging infrastructure deployment by location and power level and service block assignments by fuel type, battery capacity selections, and distributed energy resource sizing. It also contains aggregated financial results, capital expenditures, operating cost summaries, net present cost comparisons across scenarios, and quantified air quality impacts. Results are structured to reflect multiple planning scenarios, including heuristic electrification plans, system-optimized configurations, and sensitivity cases with alternative objective weightings. The modeling was developed using publicly available General Transit Feed Specification data from Omnitrans and standardized modeling assumptions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Dataset for Blueprinting Electrified Transit System Implementation

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗