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Reduction of detection limit and quantification uncertainty due to interferent by neural classification with abstention

Many measurements in the physical sciences can be cast as counting experiments, where the number of occurrences of a physical phenomenon informs the prevalence of the phenomenon's source. Often, detection of the physical phenomenon (termed signal) is difficult to distinguish from naturally occurring phenomena (termed background). In this case, the discrimination of signal events from background can be performed using classifiers, and they may range from simple, threshold-based classifiers to sophisticated neural networks. These classifiers are often trained and validated to obtain optimal accuracy, however we show that the optimal accuracy classifier does not generally coincide with a classifier that provides the lowest detection limit, nor the lowest quantification uncertainty. Here, we present a derivation of the detection limit and quantification uncertainty in the classifier-based counting experiment case. We also present a novel abstention mechanism to minimize the detection limit or quantification uncertainty a posteriori. We illustrate the method on two data sets from the physical sciences, discriminating Ar-37 and Ar-39 radioactive decay from non-radioactive events in a gas proportional counter, and discriminating neutrons from gammas in an inorganic scintillator and report results therefrom.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Systems Analysis Approach to Polyethylene Terephthalate and Olefin Plastics Supply Chains in the Circular Economy: A Review of Data Sets and Models

The environmental and economic impacts of implementing a circular economy in plastic waste supply chains are not well understood. The proposed systems analysis framework assesses environmental, social, and economic impacts of plastic waste supply chains in a circular economy. The first objective of this article is to identify datasets, models and knowledge gaps associated with waste plastic supply chain processes, mainly in the U.S. Our literature review indicated that the best datasets exist for virgin plastic resin production, mechanical recycling, landfilling, and incineration, with materials recovery facility being intermediate, and with chemical recycling the lowest. The second objective of this article is to develop an illustrative application of the framework by conducting a preliminary systems analysis of PET bottles with closed-loop recycling. Here, the preliminary systems analysis of PET bottles utilized a linear programming optimization method. Our optimization model indicated that both chemical and mechanical recycling processes are needed to achieve a true circular economy of PET bottles with the least greenhouse gas emissions, specifically reductions of 24% when compared with the linear economy. Good quality and standardized life cycle assessment and techno-economic analysis studies are needed to better understand the environmental, economic, and social impacts of advanced sorting and chemical recycling technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Isovector Axial Charge and Form Factors of Nucleons from Lattice QCD

A survey of the calculations of the isovector axial vector form factor of the nucleon using lattice QCD is presented. Attention is paid to statistical and systematic uncertainties, in particular those due to excited state contributions. Based on a comparison of results from various collaborations, a case is made that lattice results are consistent within 10%. A similar level of uncertainty is in the axial charge gAu−d, the mean squared axial charge radius ⟨rA2⟩, the induced pseudoscalar charge gP∗, and the pion–nucleon coupling gπNN. Even with the current methodology, a significant reduction in errors is expected over the next few years with higher statistics data on more ensembles closer to the physical point. Lattice QCD results for the form factor GA(Q2) are compatible with those obtained from the recent MINERνA experiment but lie 2–3σ higher than the phenomenological extraction from the old ν–deuterium bubble chamber scattering data for Q2>0.3 GeV2. Current data show that the dipole ansatz does not have enough parameters to fit the form factor over the range 0≤Q2≤1 GeV2, whereas even a z2 truncation of the z expansion or a low order Padé are sufficient. Looking ahead, lattice QCD calculations will provide increasingly precise results over the range 0≤Q2≤1 GeV2, and MINERνA-like experiments will extend the range to Q2∼2 GeV2 or higher. Nevertheless, improvements in lattice methods to (i) further control excited state contributions and (ii) extend the range of Q2 are needed.

Astronomy & Astrophysics↗

The Extravehicular Suit Impact Load Attenuation Study for Use in Astronaut Bone Fracture Prediction

The NASA Integrated Medical Model (IMM) assesses the risk, including likelihood and impact of occurrence, of all credible in-flight medical conditions. Fracture of the proximal femur is a traumatic injury that would likely result in loss of mission if it were to happen during spaceflight. The low gravity exposure causes decreases in bone mineral density which heightens the concern. Researchers at the NASA Glenn Research Center have quantified bone fracture probability during spaceflight with a probabilistic model. It was assumed that a pressurized extravehicular activity (EVA) suit would attenuate load during a fall, but no supporting data was available. The suit impact load attenuation study was performed to collect analogous data. METHODS: A pressurized EVA suit analog test bed was used to study how the offset, defined as the gap between the suit and the astronaut s body, impact load magnitude and suit operating pressure affects the attenuation of impact load. The attenuation data was incorporated into the probabilistic model of bone fracture as a function of these factors, replacing a load attenuation value based on commercial hip protectors. RESULTS: Load attenuation was more dependent on offset than on pressurization or load magnitude, especially at small offsets. Load attenuation factors for offsets between 0.1 - 1.5 cm were 0.69 +/- 0.15, 0.49 +/- 0.22 and 0.35 +/- 0.18 for mean impact forces of 4827, 6400 and 8467 N, respectively. Load attenuation factors for offsets of 2.8 - 5.3 cm were 0.93 +/- 0.2, 0.94 +/- 0.1 and 0.84 +/- 0.5, for the same mean impact forces. Reductions were observed in the 95th percentile confidence interval of the bone fracture probability predictions. CONCLUSIONS: The reduction in uncertainty and improved confidence in bone fracture predictions increased the fidelity and credibility of the fracture risk model and its benefit to mission design and operational decisions.

Lewandowski, Beth E.↗

Promoting the regulatory acceptance of combined ion and neutron irradiation for material degradation in nuclear reactors

The Advanced Materials and Manufacturing Technologies (AMMT) program within the Department of Energy (DOE) Office of Nuclear Energy has developed its current recommendation for promoting the use of combined ion irradiation and neutron irradiation for the accelerated qualification of materials to be deployed in nuclear reactors. This plan is intended to provide a collaborative path forward that can be adopted by academia, national laboratories, and industry, and has been developed with input from the regulatory research arm of the U.S. Nuclear Regulatory Commission (NRC). To deploy new materials or materials manufactured with new technologies, such as additive manufacturing, materials must be evaluated for reactor-induced degradation from the combination of harsh temperatures, corrosive environments, and radiation fields. However, rapid deployment of materials necessitates accelerated testing methods rather than relying on years of neutron irradiation in a material test reactor. Ion irradiation has demonstrated success in reproducing material microstructure and select property evolution resulting from neutron irradiation with three to four orders of magnitude reduction in time and cost, making it an ideal candidate for accelerated irradiation testing. This presentation provides context governing both the scientific and regulatory aspects of the proposed goal. The discussion is aimed at a broad audience including researchers from industry, national laboratories, and academia. The recommended path forward is presented as a conceptual framework of specific steps. In brief, the strategy entails developing an integrated ion and neutron irradiation test plan for the material property of interest based on the fundamental tenet of the linkage of microstructure and properties in materials. Physics-based modeling interprets ion irradiation data and predicts neutron irradiation microstructure and properties with uncertainty bounds. The first round of testing is sufficient for an initial licensing application using a risk-informed approach, while a minimum required neutron irradiation test plan reduces cost and time requirements. A surveillance program with witness specimens in-reactor provides additional data over time to improve model predictions to higher damage levels and further reduce uncertainty bounds, which can be used for license extensions or longer lifetimes in new license applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

In situ feature analysis for large-scale multiphase flow simulations

The study of multiphase flow is essential for designing chemical reactors such as fluidized bed reactors (FBR), as a detailed understanding of hydrodynamics is critical for optimizing reactor performance and stability. An FBR allows scientists to conduct different types of chemical reactions involving multiphase materials, especially interaction between gas and solids. During such complex chemical processes, the formation of void regions in the reactor, generally termed as bubbles, is an important phenomenon. The study of these bubbles has a deep implication in predicting the reactor’s overall efficiency. But physical experiments needed to understand bubble dynamics are costly and non-trivial due to the technical difficulties involved and harsh working conditions of the reactors. Therefore, to study such chemical processes and bubble dynamics, a state-of-the-art computational simulation MFIX-Exa is being developed. Despite the proven accuracy of MFIX-Exa in modeling bubbling phenomena, the large-scale output data prohibits the use of traditional post hoc analysis capabilities in both storage and I/O time. Herein, to address these issues and allow the application scientists to explore the bubble dynamics in an efficient and timely manner, we have developed an end-to-end analytics pipeline that enables in situ detection of bubbles, followed by a flexible post hoc visual exploration methodology of bubble dynamics. The proposed method enables interactive analysis of bubbles, along with quantification of several bubble characteristics, enabling experts to understand the bubble interactions in detail. Positive feedback from the experts has indicated the efficacy of the proposed approach for exploring bubble dynamics in very-large-scale multiphase flow simulations.

97 MATHEMATICS AND COMPUTING↗

National Mandates Won’t Save Us!: How to Design Energy Efficiency Policies that Address Institutional Barriers to Change

There are many national policies aimed at driving an increase in energy efficiency (EE) implementation. But how effective are they? Over the past 20 years, the U.S. government has established five legal authorities mandating federal agencies to prioritize energy-efficient products when purchasing. As the largest single buyer of energy-consuming products, energy-efficient purchasing across the federal sector would result in huge energy savings and emissions reductions. Despite this, our research has found that only ~55% of federal purchases currently meet existing requirements. If national mandates are not enough to ensure that federal agencies are buying efficient products, what is? To answer this question, we surveyed 161 procurement and sustainability staff from 26 different federal agencies. Findings revealed that several institutional factors (i.e., the roles, rules, and tools within an organization) play a key role in determining how likely federal buyers are to prioritize EE. Ensuring that federal agencies comply with existing EE requirements is foundational to achieving a clean energy future. This will require more than national mandates, but also the design of policies that successfully identify and address the institutional factors that must be changed in order to increase EE implementation. This paper presents an overview of the data collection and analysis methods for our study, as well as key survey findings and the insights they offer for overcoming institutional barriers to compliance with existing EE requirements. We conclude by discussing how these strategies can be broadly applied to improve the design of EE policies in the U.S. and beyond.

Morabito, Molly↗

Changes in some physical properties induced by vacuum heat treatment

A method is proposed for reducing or eliminating outgassing of materials by heat treating them in vacuum prior to use. This may be performed on the raw material prior to manufacturing and installation or after fabrication of parts. Processing of a fabricated part can be performed only on relatively small parts and on assemblies containing no components which are affected by the required temperatures and pressures. Processing conditions of temperature and time are dependent on the particular application and the materials involved. Silicone-coated fiber glass cloth was vacuum-heat treated for 100 hrs at 400 + or - 25 F at pressures of 0.001 torr or less. The materials were tested in terms of tensile strength and tear properties in both the smooth and several creased configurations. Data obtained on one side silicone coated fiber glass showed large reductions in these properties as a result of the vacuum-heat treatment. The problem was alleviated by coating both sides of the fiber glass.

Hultquist, A. E.↗

Radiometric gains of satellite sensors of reflected solar radiation - Results from NASA ER-2 aircraft measurements

A method for using congruent aircraft-satellite observations to calibrate a satellite sensor is presented. A calibrated spectroradiometer at an altitude of 19 km above White Sands, NM, is oriented to view White Sands at the satellite overpass time along the same view vector as the satellite sensor. Collected data are transformed into corresponding estimates of sensor band radiance at the satellite (derived from the aircraft measurements), and average count (from the sensor measurements). These are both averaged across the footprint of the spectroradiometer. Results are presented for the evolution of NOAA-11 Advanced Very High Resolution Radiometer (AVHRR) (Bands 1 and 2) gain between November 1988 and October 1990, and for GOES-6 and GOES-7 VISSR/VAS visible bands during the same period. Estimates of uncertainty in the results are presented, as well as ideas for their reduction in future flights.

Abel, Peter↗

Central Stars of Planetary Nebulae in the LMC

In FUSE cycle 2's program B001 we studied Central Stars of Planetary Nebulae (CSPN) in the Large Magellanic Could. All FUSE observations have been successfully completed and have been reduced, analyzed and published. The analysis and the results are summarized below. The FUSE data were reduced using the latest available version of the FUSE calibration pipeline (CALFUSE v2.2.2). The flux of these LMC post-AGB objects is at the threshold of FUSE's sensitivity, and thus special care in the background subtraction was needed during the reduction. Because of their faintness, the targets required many orbit-long exposures, each of which typically had low (target) count-rates. Each calibrated extracted sequence was checked for unacceptable count-rate variations (a sign of detector drift), misplaced extraction windows, and other anomalies. All the good calibrated exposures were combined using FUSE pipeline routines. The default FUSE pipeline attempts to model the background measured off-target and subtracts it from the target spectrum. We found that, for these faint objects, the background appeared to be over-estimated by this method, particularly at shorter wavelengths (i.e., < 1000 A). We therefore tried two other reductions. In the first method, subtraction of the measured background is turned off and and the background is taken to be the model scattered-light scaled by the exposure time. In the second one, the first few steps of the pipeline were run on the individual exposures (correcting for effects unique to each exposure such as Doppler shift, grating motions, etc). Then the photon lists from the individual exposures were combined, and the remaining steps of the pipeline run on the combined file. Thus, more total counts for both the target and background allowed for a better extraction.

Bianchi, Luciana↗

Evaluating the factors influencing accuracy, interpretability, and reproducibility in the use of machine learning classifiers in biology to enable standardization

The complexity and variability of biological data has promoted the increased use of machine learning methods to understand processes and predict outcomes. These same features complicate reliable, reproducible, interpretable, and responsible use of such methods, resulting in questionable relevance of the derived. outcomes. Here we systematically explore challenges associated with applying machine learning to predict and understand biological processes using a well- characterized in vitro experimental system. We evaluated factors that vary while applying machine learning classifers: (1) type of biochemical signature (transcripts vs. proteins), (2) data curation methods (pre- and post-processing), and (3) choice of machine learning classifier. Using accuracy, generalizability, interpretability, and reproducibility as metrics, we found that the above factors significantly mod- ulate outcomes even within a simple model system. Our results caution against the unregulated use of machine learning methods in the biological sciences, and strongly advocate the need for data standards and validation tool-kits for such studies.

59 BASIC BIOLOGICAL SCIENCES↗

Comparative techno-economic and environmental analysis of using nuclear energy and fossil energy with carbon sequestration in U.S. Gulf Coast petroleum refineries

U.S. Gulf Coast refineries have processing capacity of approximately 9.4 million barrels of crude oil per day—about 50% of U.S. national capacity—while consuming natural gas, electricity, and hydrogen, resulting in approximately 100 million metric tonnes (MMT) of onsite CO₂ emissions in 2022. This study evaluates two alternative refinery energy supply pathways: nuclear energy (NE) and fossil energy-derived hydrogen with carbon capture and sequestration (FE-CCS; autothermal reforming), intermittent renewable sources are not considered as they cannot reliably meet continuous industrial heat and hydrogen demands. Using publicly available data for refineries, we conducted a bottom-up, facility-level assessment to estimate energy use by type, well-to-gate refinery emissions, and associated costs of integration. Compared to current refinery operations using natural gas energy supply and conventional hydrogen production (steam methane reforming without sequestration), NE and FE-CCS could produce, respectively, average emissions reductions of 37% and 42%, total abatement costs of $\$$52–$\$$221 and $\$$211–$\$$612/MT CO₂, and additional costs of about $\$$0.2–$\$$6 and $\$$3–$\$$11 per barrel of crude, respectively. Our analysis indicates that 25 out of 27 refineries have lower total additional cost ($\$$/bbl.) for the NE scenario than the FE-CCS scenario, making a strong case for NE integration with petroleum refineries. This work's main contribution is a detailed bottom-up refinery-level analysis method that can be utilized by the worldwide refining industry and stakeholders as they assess different technological options, along with their costs and environmental impacts for a specific refinery operation.

Carbon capture and sequestration↗

Integrated hydrogeophysical modelling and data assimilation for geoelectrical leak detection

Time-lapse electrical resistivity tomography (ERT) measurements provide indirect observations of hydrological processes in the Earth's shallow subsurface at high spatial and temporal resolution. ERT has been used in the past decades to detect leaks and monitor the evolution of associated contaminant plumes. Specifically, inverted resistivity images allow visualization of the dynamic changes in the structure of the plume. However, existing methods do not allow the direct estimation of leak parameters (e.g. leak rate, location, etc.) and their uncertainties. We propose an ensemble-based data assimilation framework that evaluates proposed hydrological models against observed time-lapse ERT measurements without directly inverting for the resistivities. Each proposed hydrological model is run through the parallel coupled hydro-geophysical simulation code PFLOTRAN-E4D to obtain simulated ERT measurements. The ensemble of model proposals is then updated using an iterative ensemble smoother. In this paper, we demonstrate the proposed framework on synthetic and field ERT data from controlled tracer injection experiments. Our results show that the approach allows joint identification of contaminant source location, initial release time, and solute loading from the cross-borehole time-lapse ERT data, alongside with an assessment of uncertainties in these estimates. We demonstrate a reduction in site-wide uncertainty by comparing the prior and posterior plume mass discharges at a selected image plane. This framework is particularly attractive to sites that have previously undergone extensive geological investigation (e.g., nuclear sites). It is well suited to complement ERT imaging and we discuss practical issues in its application to field problems.

58 GEOSCIENCES↗

Transfer function verification and block diagram simplification of a very high-order distributed pole closed-loop servo by means of non-linear time-response simulation

Linear frequency domain methods are inadequate in analyzing the 1975 Viking Orbiter (VO75) digital tape recorder servo due to dominant nonlinear effects such as servo signal limiting, unidirectional servo control, and static/dynamic Coulomb friction. The frequency loop (speed control) servo of the VO75 tape recorder is used to illustrate the analytical tools and methodology of system redundancy elimination and high order transfer function verification. The paper compares time-domain performance parameters derived from a series of nonlinear time responses with the available experimental data in order to select the best possible analytical transfer function representation of the tape transport (mechanical segment of the tape recorder) from several possible candidates. The study also shows how an analytical time-response simulation taking into account most system nonlinearities can pinpoint system redundancy and overdesign stemming from a strictly empirical design approach. System order reduction is achieved through truncation of individual transfer functions and elimination of redundant blocks.

Mukhopadhyay, A. K.↗

The analytical representation of viscoelastic material properties using optimization techniques

This report presents a technique to model viscoelastic material properties with a function of the form of the Prony series. Generally, the method employed to determine the function constants requires assuming values for the exponential constants of the function and then resolving the remaining constants through linear least-squares techniques. The technique presented here allows all the constants to be analytically determined through optimization techniques. This technique is employed in a computer program named PRONY and makes use of commercially available optimization tool developed by VMA Engineering, Inc. The PRONY program was utilized to compare the technique against previously determined models for solid rocket motor TP-H1148 propellant and V747-75 Viton fluoroelastomer. In both cases, the optimization technique generated functions that modeled the test data with at least an order of magnitude better correlation. This technique has demonstrated the capability to use small or large data sets and to use data sets that have uniformly or nonuniformly spaced data pairs. The reduction of experimental data to accurate mathematical models is a vital part of most scientific and engineering research. This technique of regression through optimization can be applied to other mathematical models that are difficult to fit to experimental data through traditional regression techniques.

Hill, S. A.↗

A Procedure for Obtaining Forecast Turbulence Parameters in the Atmospheric Boundary Layer for Acoustic Propagation

Propagation through turbulence causes a mean reduction in loudness of sonic booms and in some cases can cause significant fluctuations in loudness about that mean. Understanding these effects is important for accurately planning loudness levels during upcoming community noise tests with the X-59 aircraft as well as mitigating the risk for excessive loudness due to turbulence. Current methods for modeling acoustic propagation through turbulence require several atmospheric parameters including the atmospheric boundary layer (ABL) height, friction velocity, mixed-layer velocity scale, surface-layer temperature scale, as well as ambient pressure, temperature, and humidity within the ABL. Accurate forecasts of these parameters are needed for X-59 flight planning and may also be useful for planning future supersonic aircraft certification flight tests. This presentation showcases one method for obtaining the forecast turbulence and ambient atmospheric parameters from freely available Climate Forecast System Version 2 data. Forecast parameters are compared to measurements to assess accuracy and utility.

sonic boom↗

HIGH-FIDELITY SIMULATION OF SOOT FORMATION AND THERMAL RADIATION IN A LABORATORY-SCALE RICH-QUENCH-LEAN BURNER

High-fidelity simulations of a swirl-stabilized turbulent spray flame in a laboratory-scale aero-combustor have been performed to evaluate the predictability of state-of-the-art models in capturing soot formation. The simulations employ a complex chemical mechanism developed for Jet-A with PAH chemistry, coupled with the Hybrid Method of Moments (HMOM) soot model, and a Lagrangian dilute spray model for the fuel injection. Two simulations are performed to compare the results when thermal radiation is neglected or included in the solution with a mean spectral model. Modeling closures for the soot differential diffusion effects in mixture fraction space, as well as turbulence-radiation interaction are also evaluated using the data generated by the simulations. Given the degree of complexity of the simulation, the results showed good agreement with experimental measurements of the spatial distribution of the soot volume fraction ensemble average. A closer agreement with the experiment is observed when thermal radiation is included in the solution. Thermal radiation is observed to reduce the flame temperature and increase the flame intermittency, denoted by the increase in the temperature standard deviation in mixture fraction space. The reduction in temperature also leads to a reduction in PAH production and soot volume fraction. Turbulence is observed to have different effects on radiative emission depending on the mixture fraction. Turbulent scalar fluctuations significantly enhance radiative emission in fuel lean mixtures and can also play a role for fuel rich conditions. The statistical description of the turbulence-radiation interaction, previously proposed in the literature, was observed to correctly reproduce the high-fidelity results. Model coefficients were provided for swirl-stabilized flames. The soot differential diffusion model, previously proposed in the literature, based on the residual between the exact term and its model approximation, was also evaluated. The residual correction term further improved the agreement with exact differential diffusion term evaluated with the high-fidelity simulation data in mixture fraction space. The results suggest that the effective turbulent Lewis number can be equal to unity in simulations of turbulent non-premixed recirculating flames.

Soriano, Bruno [Sandia National Laboratories (SNL)↗

Induced Superconducting Pairing in Integer Quantum Hall Edge States

Indium arsenide (InAs) near surface quantum wells (QWs) are promising for the fabrication of semiconductor–superconductor heterostructures given that they allow for a strong hybridization between the two-dimensional states in the quantum well and the ones in the superconductor. In this work, we present results for InAs QWs in the quantum Hall regime placed in proximity of superconducting NbTiN. We observe a negative downstream resistance with a corresponding reduction of Hall (upstream) resistance, consistent with a very high Andreev conversion. Further, we analyze the experimental data using the Landauer-Büttiker formalism, generalized to allow for Andreev reflection processes. We attribute the high efficiency of Andreev conversion in our devices to the large transparency of the InAs/NbTiN interface and the consequent strong hybridization of the QH edge modes with the states in the superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗