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

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Measurement of three-dimensional inclusive muon-neutrino charged-current cross sections on argon with the MicroBooNE detector

We report the measurement of the triple-differential cross section d 3 σ/dE vis d cos(θ μ )dP μ for inclusive muon-neutrino charged-current scattering on argon. This measurement utilizes data from 6.4 x 10 20 protons on target of exposure collected using the MicroBooNE liquid argon time projection chamber located along the Fermilab Booster Neutrino Beam with a mean neutrino energy of approximately 0.8 GeV. The mapping from reconstructed kinematics to truth quantities is validated within uncertainties by comparing the distribution of reconstructed hadronic energy in data to that of the model prediction in different muon scattering angle bins after applying a conditional constraint from the muon momentum distribution in data. The success of this validation provides confidence that the energy transfer in the MicroBooNE detector is well-modeled within simulation uncertainties, enabling a reliable unfolding to a triple-differential cross section defined at the nominal neutrino flux over muon momentum, muon scattering angle, and visible neutrino energy. This validation not only supports accurate cross-section extraction, but also establishes a critical foundation for tuning interaction models used in future neutrino oscillation measurements. The unfolded measurement covers an extensive phase space, providing a wealth of information useful for future liquid argon time projection chamber experiments measuring neutrino oscillations. Comparisons against a number of commonly used model predictions are included and their performance in different parts of the available phase-space is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Imaging Three-Dimensional Molecular Structure and Dynamics with Multiparticle Covariance and Cumulant Coulomb Explosion Analysis

Coulomb explosion imaging (CEI) provides a direct means of imaging molecular geometry by correlating fragment ion momenta following the fragmentation of a molecular polycation. Here, we demonstrate the use of three-body covariance and four-body cumulant analysis to extract three-dimensional (3D) structural information from the X-ray-induced Coulomb explosion of tert-butyl iodide (C4H9I). Site-selective ionization at the iodine 4d edge with intense femtosecond soft X-ray pulses from an X-ray free-electron laser (XFEL) enables rapid charge buildup and molecular breakup. By correlating ionic fragments in the molecular frame, we isolate complete dissociation channels and reveal subtle structural changes, such as umbrella-type motion of the branched alkyl chain, during the ionization process. Comparison with point-charge simulations of the Coulomb explosion shows close agreement, validating the approach. Furthermore, these results establish covariance/cumulant mapping as a powerful strategy for imaging complex three-dimensional molecular structures and point the way toward time-resolved CEI using both XFEL and tabletop sources for capturing ultrafast structural dynamics.

Imaging↗
DOE OSTI2022

Detecting Hot Spots of Methane Flux Using Footprint‐Weighted Flux Maps

Abstract In this study, we propose a new technique for mapping the spatial heterogeneity in gas exchange around flux towers using flux footprint modeling and focusing on detecting hot spots of methane (CH 4 ) flux. In the first part of the study, we used a CH 4 release experiment to evaluate three common flux footprint models: the Hsieh model (Hsieh et al., 2000), the Kljun model (Kljun et al., 2015), and the K & M model (Kormann and Meixner, 2001), finding that the K & M model was the most accurate under these conditions. In the second part of the study, we introduce the Footprint‐Weighted Flux Map, a new technique to map spatial heterogeneity in fluxes. Using artificial CH 4 release experiments, natural tracer approaches and flux chambers we mapped the spatial flux heterogeneity, and detected and validated a hot spot of CH 4 flux in a oligohaline restored marsh. Through chamber measurements during the months of April and May, we found that fluxes at the hot spot were on average as high as 6589 ± 7889 nmol m −2 s −1 whereas background flux from the open water were on average 15.2 ± 7.5 nmol m −2 s −1 . This study provides a novel tool to evaluate the spatial heterogeneity of fluxes around eddy‐covariance towers and creates important insights for the interpretation of hot spots of CH 4 flux, paving the way for future studies aiming to understand subsurface biogeochemical processes and the microbiological conditions that lead to the occurrence of hot spots and hot moments of CH 4 flux.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents for a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Electrochemical impedance spectroscopy and finite element analysis modeling of a 4-electrode humidity sensor for natural gas transportation pipelines

Reliable corrosion monitoring of natural gas transmission lines is a major tool providing a foundation for safe management of natural gas infrastructures. Through the development of membrane-based electrochemical sensors which are able to function in low-conductivity gas environments, corrosion monitoring practices can be further strengthened by real-time monitoring of key risk factors such as relative humidity and corrosion rates of corrodible structures. In this work, we demonstrate and validate how a 4-electrode conductivity sensor can provide a means to monitor relative humidity in gases via electrochemical impedance spectroscopy through finite element analysis (FEA). For a relative humidity range of 5%–55%, the impedance response varied from 1 kΩ to 66 kΩ, showing a high sensitivity for gas humidity. To confirm that the measured impedance values reliably interpreted relative humidity, it was found that precise estimation of the sensor’s cell constant was needed. FEA was used to assess how the cell constant depended on the electrode geometry, membrane geometry, and electrode placement within the sensor. Through this approach, assumptions about the characteristic area and length were validated using electrolyte equipotential and current density vector mapping. This reduced possible cell constant uncertainties by 70%. Here, with a cell constant of 14.84 cm –1 , obtained via FEA, membrane conductivity values were in good agreement with published data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

A novel in-situ Raman spectroscopic cell for aqueous geochemistry at the solid–liquid interface

In-situ Raman spectroscopy has the potential to be a powerful technique for monitoring geochemical reactions at a solid–liquid interface in real time. In this article, we present the development and testing of an in-situ Raman spectroscopic cell, which can be used for reaction systems at moderate temperatures and pressure [<1000 psi (6.89 MPa), <100 °C, relevant to subsurface geologic systems] and can hold samples large enough for chemical mapping of heterogeneous rock surfaces. The system is validated by measuring the temperature-dependent conversion of gypsum to calcite over time. Near total conversion of gypsum to calcite on the mineral surface took 29 hours at room temperature and 150 minutes at 100 °C, corresponding to an 11.6-fold increase in the conversion rate. Further, we anticipate that this cell can be an important tool in quantifying the rates of carbon mineralization relevant to geologic carbon sequestration, particularly for the elevated rates recently observed in mafic/ultramafic rocks.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

SU-C-BRD-03: Closing the Loop On Virtual IMRT QA

Purpose: To develop an algorithm that predicts a priori IMRT QA passing rates. Methods: 416 IMRT plans from all treatment sites were planned in Eclipse version 11 and delivered using a dynamic sliding window technique on Clinac iX or TrueBeam linacs (Varian Medical Systems, Palo Alto, CA). The 3%/3mm and 2%/2mm local distance to agreement (DTA) were recorded during clinical operations using a commercial 2D diode array (MapCHECK 2, Sun Nuclear, Melbourne, FL). Each plan was characterized by 37 metrics that describe different failure modes between the calculated and measured dose. Machine-learning algorithms (MLAs) were trained to learn the relation between the plan characteristics and each passing rate. Minimization of the cross validated error, together with maximum a posteriori estimation (MAP), were used to choose the model parameters. Results: 3%/3mm local DTA can be predicted with an error smaller than 3% for 98% of the plans. For the remaining 2% of plans, the residual error was within 5%. For 2%/2mm local DTA passing rates, 96% percent of the plans were successfully predicted with an error smaller than 5%. All high-risk plans that failed the 2%/2mm local criteria were correctly identified by the algorithm. The most important metric to describe the passing rates was determined to be the MU per Gray (modulation factor). Conclusions: Logs files and independent dose calculations have been suggested as possible substitutes for measurement based IMRT QA. However, none of these methods answer the fundamental question of whether a plan can be delivered with a clinically acceptable error given the limitations of the linacs and the treatment planning system. Predicting the IMRT QA passing rates a priori closes that loop. For additional robustness, virtual IMRT QA can be combined with Linac QA and log file analysis to confirm appropriate delivery.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Heterogeneity in MacMullin Number of Li-Ion Battery Electrodes Studied by Means of an Aperture Probe

Heterogeneity of MacMullin number within battery electrodes is a key metric affecting cell performance. To characterize this heterogeneity, an aperture probe was developed. This probe, coupled with a newly developed transmission-line model, allows for measurements of tortuosity, represented by the MacMullin number, on millimeter length scales. Local MacMullin number values of seven electrodes were measured, and the ionic resistance profiles of these electrodes are given through contour maps of the MacMullin number. The method is validated by comparing the average MacMullin number to the value obtained through other measurement methods. The results show significant local MacMullin number variation in such electrodes on a millimeter length scale. Furthermore, this method will allow battery manufacturers and researchers to better quantify sources of heterogeneity and improve electrode quality.

25 ENERGY STORAGE↗
DOE OSTI2021

Redesign of the Jefferson Lab -300 kV DC Photo-Gun for High Bunch Charge Operations

Production of high bunch charge beams for the Electron-Ion Collider (EIC) is a challenging task. High bunch charge (a few nC) electron beam studies at Jefferson Lab using an inverted insulator DC high voltage photo-gun showed evidence of space charge limitations starting at 0.3 nC, limiting the maximum delivered bunch charge to 0.7 nC for beam at -225 kV, 75 ps (FWHM) pulse width, and 1.64 mm (rms) laser spot size. The low extracted charge is due to the modest longitudinal electric field (Ez) at the photocathode leading to beam loss at the anode and downstream beam pipe. To reach the few nC high bunch charge goal, and to correct the beam deflection exerted by the non-symmetric nature of the inverted insulator photo-gun the existing photo-gun was modified. This contribution discusses the electrostatic design of the modified photo-gun obtained using CST Studio Suite’s electromagnetic field solver. Beam dynamics simulations performed using General Particle Tracer (GPT) with the resulting electrostatic field map obtained from the modified electrodes confirmed the validity of the new design.

Wijethunga, S.A.K.↗
DOE OSTI2015

LIHE Spectral Dynamics and Jaguar Data Acquisition System Measurement Assurance Results 2014

The Light Initiated High Explosive (LIHE) facility performs high rigor, high consequence impulse testing for the nuclear weapons (NW) community. To support the facility mission, LIHE's extensive data acquisition system (DAS) is comprised of several discrete components as well as a fully integrated system. Due to the high consequence and high rigor of the testing performed at LIHE, a measurement assurance plan (MAP) was developed in collaboration with NW system customers to meet their data quality needs and to provide assurance of the robustness of the LIHE DAS. While individual components of the DAS have been calibrated by the SNL Primary Standards Laboratory (PSL), the integrated nature of this complex system requires verification of the complete system, from end-to-end. This measurement assurance plan (MAP) report documents the results of verification and validation procedures used to ensure that the data quality meets customer requirements.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2024

Open-Source Data Analysis Tool for Spectral Small-Angle X-ray Scattering Using Spectroscopic Photon-Counting Detector

Spectral small-angle X-ray scattering (sSAXS) is a powerful technique for material characterization from thicker samples by capturing elastic X-ray scattering data in angle- and energy-dispersive modes at small angles. This approach is enabled by the use of a 2D spectroscopic photon-counting detector that provides energy and position information of scattered photons when a sample is irradiated by a polychromatic X-ray beam. Here, we describe an open-source tool with a graphical interface for analyzing sSAXS data obtained from a 2D spectroscopic photon-counting detector with a large number of energy bins. The tool takes system geometry parameters and raw detector data to output 1D scattering patterns and a 2D spatially-resolved scattering map in the energy range of interest. We validated these features using data from samples of caffeine powder with well-known scattering peaks. This open-source tool will facilitate sSAXS data analysis for various material characterization applications.

Chemistry↗
DOE OSTI2013

Improving IMRT delivery efficiency with reweighted L1-minimization for inverse planning

Purpose: This study presents an improved technique to further simplify the fluence-map in intensity modulated radiation therapy (IMRT) inverse planning, thereby reducing plan complexity and improving delivery efficiency, while maintaining the plan quality.Methods: First-order total-variation (TV) minimization (min.) based on L1-norm has been proposed to reduce the complexity of fluence-map in IMRT by generating sparse fluence-map variations. However, with stronger dose sparing to the critical structures, the inevitable increase in the fluence-map complexity can lead to inefficient dose delivery. Theoretically, L0-min. is the ideal solution for the sparse signal recovery problem, yet practically intractable due to its nonconvexity of the objective function. As an alternative, the authors use the iteratively reweighted L1-min. technique to incorporate the benefits of the L0-norm into the tractability of L1-min. The weight multiplied to each element is inversely related to the magnitude of the corresponding element, which is iteratively updated by the reweighting process. The proposed penalizing process combined with TV min. further improves sparsity in the fluence-map variations, hence ultimately enhancing the delivery efficiency. To validate the proposed method, this work compares three treatment plans obtained from quadratic min. (generally used in clinic IMRT), conventional TV min., and our proposed reweighted TV min. techniques, implemented by a large-scale L1-solver (template for first-order conic solver), for five patient clinical data. Criteria such as conformation number (CN), modulation index (MI), and estimated treatment time are employed to assess the relationship between the plan quality and delivery efficiency.Results: The proposed method yields simpler fluence-maps than the quadratic and conventional TV based techniques. To attain a given CN and dose sparing to the critical organs for 5 clinical cases, the proposed method reduces the number of segments by 10-15 and 30-35, relative to TV min. and quadratic min. based plans, while MIs decreases by about 20%-30% and 40%-60% over the plans by two existing techniques, respectively. With such conditions, the total treatment time of the plans obtained from our proposed method can be reduced by 12-30 s and 30-80 s mainly due to greatly shorter multileaf collimator (MLC) traveling time in IMRT step-and-shoot delivery.Conclusions: The reweighted L1-minimization technique provides a promising solution to simplify the fluence-map variations in IMRT inverse planning. It improves the delivery efficiency by reducing the entire segments and treatment time, while maintaining the plan quality in terms of target conformity and critical structure sparing.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

A biomass map of the Brazilian Amazon from multisource remote sensing

The Amazon Forest, the largest contiguous tropical forest in the world, stores a significant fraction of the carbon on land. Changes in climate and land use affect total carbon stocks, making it critical to continuously update and revise the best estimates for the region, particularly considering changes in forest dynamics. Forest inventory data cover only a tiny fraction of the Amazon region, and the coverage is not sufficient to ensure reliable data interpolation and validation. This paper presents a new forest above-ground biomass map for the Brazilian Amazon and the associated uncertainty both with a resolution of 250 meters and baseline for the satellite dataset the year of 2016 (i.e., the year of the satellite observation). A significant increase in data availability from forest inventories and remote sensing has enabled progress towards high-resolution biomass estimates. This work uses the largest airborne LiDAR database ever collected in the Amazon, mapping 360,000 km 2 through transects distributed in all vegetation categories in the region. The map uses airborne laser scanning (ALS) data calibrated by field forest inventories that are extrapolated to the region using a machine learning approach with inputs from Synthetic Aperture Radar (PALSAR), vegetation indices obtained from the Moderate-Resolution Imaging Spectroradiometer (MODIS) satellite, and precipitation information from the Tropical Rainfall Measuring Mission (TRMM). A total of 174 field inventories geolocated using a Differential Global Positioning System (DGPS) were used to validate the biomass estimations. The experimental design allowed for a comprehensive representation of several vegetation types, producing an above-ground biomass map varying from a maximum value of 518 Mg ha -1 , a mean of 174 Mg ha -1 , and a standard deviation of 102 Mg ha -1 . This unique dataset enabled a better representation of the regional distribution of the forest biomass and structure, providing further studies and critical information for decision-making concerning forest conservation, planning, carbon emissions estimate, and mechanisms for supporting carbon emissions reductions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Task-based detectability in CT image reconstruction by filtered backprojection and penalized likelihood estimation

Purpose: Nonstationarity is an important aspect of imaging performance in CT and cone-beam CT (CBCT), especially for systems employing iterative reconstruction. This work presents a theoretical framework for both filtered-backprojection (FBP) and penalized-likelihood (PL) reconstruction that includes explicit descriptions of nonstationary noise, spatial resolution, and task-based detectability index. Potential utility of the model was demonstrated in the optimal selection of regularization parameters in PL reconstruction. Methods: Analytical models for local modulation transfer function (MTF) and noise-power spectrum (NPS) were investigated for both FBP and PL reconstruction, including explicit dependence on the object and spatial location. For FBP, a cascaded systems analysis framework was adapted to account for nonstationarity by separately calculating fluence and system gains for each ray passing through any given voxel. For PL, the point-spread function and covariance were derived using the implicit function theorem and first-order Taylor expansion according toFessler [“Mean and variance of implicitly defined biased estimators (such as penalized maximum likelihood): Applications to tomography,” IEEE Trans. Image Process. 5(3), 493–506 (1996)]. Detectability index was calculated for a variety of simple tasks. The model for PL was used in selecting the regularization strength parameter to optimize task-based performance, with both a constant and a spatially varying regularization map. Results: Theoretical models of FBP and PL were validated in 2D simulated fan-beam data and found to yield accurate predictions of local MTF and NPS as a function of the object and the spatial location. The NPS for both FBP and PL exhibit similar anisotropic nature depending on the pathlength (and therefore, the object and spatial location within the object) traversed by each ray, with the PL NPS experiencing greater smoothing along directions with higher noise. The MTF of FBP is isotropic and independent of location to a first order approximation, whereas the MTF of PL is anisotropic in a manner complementary to the NPS. Task-based detectability demonstrates dependence on the task, object, spatial location, and smoothing parameters. A spatially varying regularization “map” designed from locally optimal regularization can improve overall detectability beyond that achievable with the commonly used constant regularization parameter. Conclusions: Analytical models for task-based FBP and PL reconstruction are predictive of nonstationary noise and resolution characteristics, providing a valuable framework for understanding and optimizing system performance in CT and CBCT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2026

Genome shuffling enables quantitative trait locus mapping in Bacillus subtilis

Genetic mapping is a powerful tool for eukaryotic genetics that has only been applied to bacteria in limited circumstances. Quantitative trait locus (QTL) mapping generally relies on sexual recombination to break linkages between genes, yet bacteria rarely undergo sufficient homologous recombination to generate suitable mapping populations. In this work, we used iterative biparental genome shuffling by protoplast fusion in Bacillus subtilis to generate a population of bacteria with substantial random recombination throughout their genomes. Individual shuffled progeny were arrayed in well plates, resequenced, and characterized for a range of complex phenotypes including spore germination and swarming motility. Genetic mapping of the resulting phenotypes identified high-confidence QTLs of moderate size (~10 kb), and these associations were validated through targeted genetic swaps. This B. subtilis QTL population can easily be used to map additional phenotypes, and the general approach for QTL mapping is applicable in a wide range of bacteria.

Vasileva, Delyana [ORNL] (ORCID:0000000279197883)↗
DOE OSTI2026

Mapping the Residual Stress Distribution in Polycrystalline Quartz Tiger's Eye Using Raman Spectroscopy

Stress distribution maps in polycrystalline materials are needed to reveal stress pathways caused by short‐and long‐range interactions of crystallites. Stress induced changes to wavenumbers in Raman spectroscopy is a well‐known phenomenon that occurs when a crystalline material undergoes elastic strain. Using spatially resolved Raman spectroscopy, we have developed a technique to experimentally measure grain‐scale residual stresses across a sample of polycrystal quartz Tiger's Eye. The results of this technique are validated using multiple criteria, including evaluation of the residual stress map itself and the accuracy of the measurements taken. The residual map of Tiger's Eye shows striking similarity to observed characteristics of other polycrystalline residual stress distributions, revealing heterogenous areas of high and low magnitude stresses. The stress magnitudes are consistent with residual stress magnitudes previously measured from polycrystalline quartz. Characterization of Tiger's Eye quartz also revealed the geometric nature of the iron oxide inclusions, not previously observed in Tiger's Eye quartz. With this technique, we present a residual stress map of Tiger's Eye quartz that shows with accuracy a heterogeneous stress state with inter‐ and intra‐granular detail.

36 MATERIALS SCIENCE↗
DOE OSTI2021

COVID19 Disease Map, a computational knowledge repository of virus–host interaction mechanisms

We need to effectively combine the knowledge from surging literature with complex datasets to propose mechanistic models of SARS-CoV-2 infection, improving data interpretation and predicting key targets of intervention. Here, we describe a large-scale community effort to build an open access, interoperable and computable repository of COVID-19 molecular mechanisms. The COVID-19 Disease Map (C19DMap) is a graphical, interactive representation of disease-relevant molecular mechanisms linking many knowledge sources. Notably, it is a computational resource for graph-based analyses and disease modelling. To this end, we established a framework of tools, platforms and guidelines necessary for a multifaceted community of biocurators, domain experts, bioinformaticians and computational biologists. The diagrams of the C19DMap, curated from the literature, are integrated with relevant interaction and text mining databases. We demonstrate the application of network analysis and modelling approaches by concrete examples to highlight new testable hypotheses. This framework helps to find signatures of SARS-CoV-2 predisposition, treatment response or prioritisation of drug candidates. Such an approach may help deal with new waves of COVID-19 or similar pandemics in the long-term perspective.

59 BASIC BIOLOGICAL SCIENCES↗