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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Development of Grade 91 inelastic model for incorporation in ASME Division 5

This report describes a unified viscoplastic model for Grade 91 suitable for use with the Section III, Division 5 design by inelastic analysis procedures in the ASME Boiler and Pressure Vessel Code. The report identifies several key features a successful design inelastic model must capture along with critical aspects of the response of Grade 91 for elevated temperature loading conditions typical of expected reactor operating conditions. An inelastic model for Code design must capture the average response of a material including heat-to-heat and product form variations. This work develops a method for calibrating such a model to a large experimental database using genetic algorithm optimization. Finally, the report compares the final model to several specialized experimental tests to validate that it will be suitable for use in high temperature structural design. The techniques developed here can be applied to the remaining Section III, Division 5, Class A materials to develop a nonmandatory appendix to the Code describing inelastic material models suitable for use with the design by inelastic analysis procedures.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

TU-H-CAMPUS-IeP3-02: Neurovascular 4D Parametric Imaging Using Co-Registration of Biplane DSA Sequences with 3D Vascular Geometry Obtained From Cone Beam CT

Purpose: To create 4D parametric images using biplane Digital Subtraction Angiography (DSA) sequences co-registered with the 3D vascular geometry obtained from Cone Beam-CT (CBCT). Methods: We investigated a method to derive multiple 4D Parametric Imaging (PI) maps using only one CBCT acquisition. During this procedure a 3D-DSA geometry is stored and used subsequently for all 4D images. Each time a biplane DSA is acquired, we calculate 2D parametric maps of Bolus Arrival Time (BAT), Mean Transit Time (MTT) and Time to Peak (TTP). Arterial segments which are nearly parallel with one of the biplane imaging planes in the 2D parametric maps are co-registered with the 3D geometry. The values in the remaining vascular network are found using spline interpolation since the points chosen for co-registration on the vasculature are discrete and remaining regions need to be interpolated. To evaluate the method we used a patient CT volume data set for 3D printing a neurovascular phantom containing a complete Circle of Willis. We connected the phantom to a flow loop with a peristaltic pump, simulating physiological flow conditions. Contrast media was injected with an automatic injector at 10 ml/sec. Images were acquired with a Toshiba Infinix C-arm and 4D parametric image maps of the vasculature were calculated. Results: 4D BAT, MTT, and TTP parametric image maps of the Circle of Willis were derived. We generated color-coded 3D geometries which avoided artifacts due to vessel overlap or foreshortening in the projection direction. Conclusion: The software was tested successfully and multiple 4D parametric images were obtained from biplane DSA sequences without the need to acquire additional 3D-DSA runs. This can benefit the patient by reducing the contrast media and the radiation dose normally associated with these procedures. Partial support from NIH Grant R01-EB002873 and Toshiba Medical Systems Corp.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Automated identification of elemental ions in macromolecular crystal structures

The solvent-picking procedure in phenix.refine has been extended and combined with Phaser anomalous substructure completion and analysis of coordination geometry to identify and place elemental ions. Many macromolecular model-building and refinement programs can automatically place solvent atoms in electron density at moderate-to-high resolution. This process frequently builds water molecules in place of elemental ions, the identification of which must be performed manually. The solvent-picking algorithms in phenix.refine have been extended to build common ions based on an analysis of the chemical environment as well as physical properties such as occupancy, B factor and anomalous scattering. The method is most effective for heavier elements such as calcium and zinc, for which a majority of sites can be placed with few false positives in a diverse test set of structures. At atomic resolution, it is observed that it can also be possible to identify tightly bound sodium and magnesium ions. A number of challenges that contribute to the difficulty of completely automating the process of structure completion are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A performance evaluation framework for building fault detection and diagnosis algorithms

Fault detection and diagnosis (FDD) algorithms for building systems and equipment represent one of the most active areas of research and commercial product development in the buildings industry. However, far more effort has gone into developing these algorithms than into assessing their performance. As a result, considerable uncertainties remain regarding the accuracy and effectiveness of both research-grade FDD algorithms and commercial products - a state of affairs that has hindered the broad adoption of FDD tools. This article presents a general, systematic framework for evaluating the performance of FDD algorithms. The article focuses on understanding the possible answers to two key questions: in the context of FDD algorithm evaluation, what defines a fault and what defines an evaluation input sample? The answers to these questions, together with appropriate performance metrics, may be used to fully specify evaluation procedures for FDD algorithms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

SULI Internship Deliverables (Flow Orifice Design: Measuring Degas Flow of Experiment Loops at the Advanced Test Reactor)

These deliverables present a design for a new orifice flow meter to be installed in three experiment loops at the Advanced Test Reactor. The current configuration of the experiment loop system has an orifice that is not properly sized to the low flow rates of the degas line of the pressurizer system, causing inaccurate flow measurements. Under consideration of flow conditions and system constraints, an iterative procedure was utilized to determine the optimal sizing for a new orifice. This orifice is designed to accurately and precisely measure the flow rate of the degas line, which will consequently improve control of the pressure and chemistry of the loop pressurizer system. The scope of this project includes recommendations for orifice sizing, material, flange type, face type, and installation location on the loop piping spools. The design is suitable for experiment loops 1D-N, 2B-SE, and 2D-SW and meets all necessary standards.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Impact of Anatomical, Procedural, and Operator Skill Factors on the Success and Duration of Fluoroscopy-Guided Transjugular Intrahepatic Portosystemic Shunt

PurposeTo assess the impact of anatomical, procedural, and operator skill factors on the success and duration of fluoroscopy-guided transjugular intrahepatic portoystemic shunt following standard operating procedure (SOP).Material and MethodsDuring a 32-month period, 102 patients underwent transjugular intrahepatic portosystemic shunt creation (TIPS) by two interventional radiologists (IR) following our institutional SOP based on fluoroscopy guidance. Both demographic and procedural data were assessed. The duration of the intervention (D{sub Int}) and of the portal vein puncture (D{sub Punct}) was analyzed depending on the skill level of the IR as well as the anatomic or procedural factors.ResultsIn 99 of the 102 patients, successful TIPS without peri-procedural complications was performed. The mean D{sub Int} (IR1: 77 min; IR2: 51 min, P < 0.005) and the mean D{sub Punct} (IR1: 19 min; IR2: 13 min, P < 0.005) were significantly higher in TIPS performed by IR1 (with 2 years of clinical experience performing TIPS, n = 38) than by IR2 (>10 years of clinical experience performing TIPS, n = 61), (P < 0.005 both, Mann–Whitney U test). D{sub Int} showed a higher correlation with D{sub Punct} for IR2 (R{sup 2} = 0.63) than for IR1 (R{sup 2} = 0.13). There was no significant difference in the D{sub Punct} for both IRs with regard to the success of the wedged portography (P = 0.90), diameter of the portal vein (P = 0.60), central right portal vein length (P = 0.49), or liver function (MELD-Score before the TIPS procedure; P = 0.14).ConclusionTIPS following SOP is safe, fast, and reliable. The only significant factor for shorter D{sub Punct} and D{sub Int} was the clinical experience of the IR. Anatomic variability, successful portography, or liver function did not alter the duration or technical success of TIPS.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

TU-D-209-04: How Useful Are Indirect Dose Metrics for Estimating Peak Skin Dose in Interventional Cardiology?

Purpose: The purpose of this study was to determine if a relationship between indirect dose metrics and PSD could be established for fluoroscopically-guided interventional cardiology procedures. Methods: PSD were measured directly using XR-RV3 radiochromic film for 94 consecutive fluoroscopically guided interventional cardiology procedures performed at two sites. Procedures were both diagnostic and therapeutic in nature. Radiation dose structured reports (RDSR) were collected for each procedure and used to calculate indirect estimates of PSD which were compared to the measured PSD. Reference air kerma (Ka,r) was also compared to the measured PSD. Pearson’s correlation coefficient was calculated for each metric and metrics were compared to measured PSD using a two-tailed t-test. Data were log transformed prior to statistical analysis. Results: Both Ka,r and the calculated PSD were closely correlated with measured PSD at each sites (Ka,r: 0.92 and 0.86, indirect PSD: 0.91 and 0.88). At one site, neither Ka,r nor indirect PSD was significantly different from the measured PSD (p = 0.22 and p=0.054, respectively), while at the second site both Ka,r and indirect PSD were significantly higher than measured PSD (p<0.0001 and p<0.0001, respectively). In almost all cases, both Ka,r and indirect PSD overestimated the true PSD. Conclusions: The use of a range of gantry angles and table positions, along with variation in procedural imaging requirements, limits the utility of indirect dose metrics for predicting PSD for interventional cardiology procedures. A. Kyle Jones and Alexander S. Pasciak are owners of Fluoroscopic Safety, LLC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Stent Retriever Thrombectomy in Different Thrombus Locations of Anterior Cerebral Circulation

BackgroundMechanical thrombectomy (MT) is a safe and efficient treatment for acute ischemic stroke in patients with proximal anterior occlusion and large penumbra. We evaluated the technical and clinical success of MT in relation to the location of the occlusion (internal carotid artery, M1 and M2 segments of the middle cerebral artery).MethodsWe prospectively reviewed 130 patients of whom 105 met the inclusion criteria. Baseline clinical, procedural and imaging variables, technical outcome (TICI, thrombolysis in cerebral infarction), 24 h imaging outcome and three-month clinical outcome (mRS, modified Rankin Scale) were recorded. Differences between the groups were studied with statistical tests according to the type of the variable.ResultsThere were 37, 46 and 22 patients in the internal carotid artery (ICA), M1 and M2 groups, respectively. TICI 2b or 3 was achieved in 92 cases (88 %) with a non-significant trend towards a better recanalization outcome in the ICA and M1 groups. Overall, 57 of the 105 patients (55 %) experienced favorable clinical outcome (mRS ≤ 2) with no significant differences between the groups. Excellent outcome (mRS ≤ 1) was seen in 40 patients (39 %) and there proportionally more patients with excellent outcome in the ICA and M1 groups (ICA: 44 %, M1: 41 %, M2: 23 % of patients, p = 0.22).ConclusionsThere were no statistically significant differences in the technical or clinical outcomes between the different sites of occlusion (ICA, M1 or M2). There was a non-significant trend towards achieving excellent clinical outcome (3-month mRS ≤ 1) more often and better recanalization results in the two more proximal locations.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Computational Modeling of Fracture Toughness of Al-Si and Al-Zn-Mg-Cu Alloys with Detected Porosity

This article presents the results of an experimental and numerical analysis of the fracture resistance of cast aluminum alloys subjected to variable loads over time based on the fracture mechanics method. The subjects of the analysis were the AlSi9 and AlZn6MgCu alloys (usually used for plastic processing) in which the presence of porosities in the form of separate or dispersed voids was revealed experimentally. The material for the experimental procedures was obtained directly from a casting or from casting samples. Depending on the type of the defect detected, different numerical models were proposed. The results of the numerical calculations were verified experimentally. Static tensile tests, fatigue low-cycle tests, fracture mechanics tests, fatigue crack propagation tests, a microscopic examination of the sample fracture area, and an x-ray tomographic analysis were all performed. A correlation of the results between the numerical analysis and the experimental work has been found. On the basis of the proposed calculation models, the fatigue life of castings of the analyzed alloys can be predicted in the case of concentrated and dispersed defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gap-filling eddy covariance methane fluxes: Comparison of machine learning model predictions and uncertainties at FLUXNET-CH4 wetlands

Time series of methane fluxes measured by eddy-covariance require gap-filling to estimate annual emissions. Gap-filling methane fluxes is challenging because of high variability and complex responses to multiple drivers. To date, there is no widely established gap-filling standard for methane, with regards both to the best model algorithms and predictors. In this study, we address the need for standardization by synthesizing results of gap-filling methods applied at 17 wetland sites spanning boreal to tropical regions including all major wetlands classes and two rice paddies. We introduce new procedures for: 1) creating realistic artificial gap scenarios, 2) training and evaluating gap-filling models without overstating performance, and 3) predicting half-hourly methane fluxes and annual emissions with robust uncertainty estimates. We tested a conventional method (marginal distribution sampling) and four machine learning algorithms - penalized linear regression, artificial neural networks, random forests, and boosted decision trees - and four predictor sets, including temporal, meteorological, ecosystem carbon and energy flux, and soil predictors. We find that the conventional method can achieve similar median performance to the machine learning models but is worse than the best machine learning models and relatively insensitive to predictor choices. Of the machine learning models, decision tree algorithms performed the best in cross-validation experiments, even with a baseline predictor set, and artificial neural networks showed comparable performance when using all predictors. Soil temperature was frequently the most important predictor whilst water table depth was important at sites with substantial water table fluctuations, highlighting the value of data on soil conditions. Raw gap-filling uncertainties from the machine learning models were underestimated and we propose a method to calibrate uncertainties to observations. Finally, we gap-fill and provide summary evaluation metrics for all 81 sites in the FLUXNET-CH4 community dataset and publicly release the python code for model development, evaluation, and uncertainty estimation.

42 ENGINEERING↗
DOE OSTI2014

Potential impact of releases from a new Molybdenum-99 production facility on regional measurements of airborne xenon isotopes

The monitoring of the radioactive xenon isotopes 131mXe, 133Xe, 133mXe, and 135Xe is important for the detection of nuclear explosions. While backgrounds of the xenon isotopes are short-lived, they are constantly replenished from activities dominated by the fission-based production of 99Mo used for medical procedures. One of the most critical locations on earth for the monitoring of nuclear explosions is the Korean peninsula, where the Democratic Republic of North Korea (DPRK) has announced that it had conducted three nuclear tests between 2009 and 2013. This paper explores the backgrounds that would be caused by the medium to large scale production of 99Mo in the region of the Korean peninsula.

Comprehensive Nuclear-Test-Ban Treaty↗
DOE OSTI2024

GradDFT. A software library for machine learning enhanced density functional theory

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT: an endeavor with many open questions and technical challenges. In this work, we present GradDFT a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange–correlation energy functionals. GradDFT employs a pioneering parametrization of exchange–correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, GradDFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

Chemistry↗
DOE OSTI2025

Constraining primordial non-Gaussianity with DESI 2024 LRG and QSO samples

We analyse the large-scale clustering of the Luminous Red Galaxy (LRG) and Quasar (QSO) sample from the first data release (DR1) of the Dark Energy Spectroscopic Instrument (DESI). In particular, we constrain the primordial non-Gaussianity (PNG) parameter f NL loc via the large-scale scale-dependent bias in the power spectrum using 1,631,716 LRGs (0.6 < z < 1.1) and 1,189,129 QSOs (0.8 < z < 3.1). This new measurement takes advantage of the enormous statistical power at large scales of DESI DR1 data, surpassing the latest data release (DR16) of the extended Baryon Oscillation Spectroscopic Survey (eBOSS). For the first time in this kind of analysis, we use a blinding procedure to mitigate the risk of confirmation bias in our results. We improve the model of the radial integral constraint proposing an innovative technique allowing the correction through the window matrix convolution. We also carefully test the mitigation of the dependence of the target selection on the photometry qualities by incorporating an angular integral constraint contribution to the window function, and validate our methodology with the blinded data. Finally, combining the two samples, we measure f NL loc = -3.6 -9.1 +9.0 at 68% confidence, where we assume the universality relation for the LRG sample and a recent merger model for the QSO sample about the response of bias to primordial non-Gaussianity. Adopting the universality relation for the PNG bias in the QSO analysis leads to f NL loc = 3.5 -7.4 +10.7 at 68% confidence. Due to restricted selection in the LRG sample, the inclusion of the LRGs allows for 10% improvement. This measurement is the most precise determination of primordial non-Gaussianity using large-scale structure to date, surpassing the latest result from eBOSS by a factor of 2.3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Simultaneous energy and mass calibration of large-radius jets with the ATLAS detector using a deep neural network

The energy and mass measurements of jets are crucial tasks for the Large Hadron Collider experiments. This paper presents a new calibration method to simultaneously calibrate these quantities for large-radius jets measured with the ATLAS detector using a deep neural network (DNN). To address the specificities of the calibration problem, special loss functions and training procedures are employed, and a complex network architecture, which includes feature annotation and residual connection layers, is used. The DNN-based calibration is compared to the standard numerical approach in an extensive series of tests. The DNN approach is found to perform significantly better in almost all of the tests and over most of the relevant kinematic phase space. In particular, it consistently improves the energy and mass resolutions, with a 30% better energy resolution obtained for transverse momenta $p$ T > $500$ GeV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Novel Zeolitic Imidazolate Framework/Polymer Membranes for Hydrogen Separations in Coal Processing

Nanoparticles of zeolitic imidazolate frameworks and other related hybrid materials were prepared by modifying published synthesis procedures by introducing bases, changing stoichiometric ratios, or adjusting reaction conditions. These materials were stable at temperatures >300 °C and were compatible with the polymer matrices used to prepare mixed-matrix membranes (MMMs). MMMs tested at 300 °C exhibited a >30 fold increase in permeability, compared to those measured at 35 °C, while maintaining H 2 /CO 2 selectivity. Measurements at high pressure (up to 30 atm) and high temperature (up to 300 °C) resulted in an increase in gas flux across the membrane with retention of selectivity. No variations in permeability were observed at high pressures at either 35 or 300 °C. CO 2 -induced plasticization was not observed for Matrimid®, VTEC, and PBI polymers or their MMMs at 30 atm and 300 °C. Membrane surface modification by cross-linking with ethylenediamine resulted in an increase in H 2 /CO 2 selectivity at 35 °C. Spectrometric analysis showed that the cross-linking was effective to temperatures <150 °C. At higher temperatures, the cross-linked membranes exhibit a H2/CO2 selectivity similar to the uncrosslinked polymer.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2013

Multi-Collector Inductively Coupled Plasma Mass Spectrometer – Operational Performance Report

The INL made an assessment of the commercially available inductively coupled plasma mass spectrometers (ICPMS) for actinide analysis; emphasizing low detection limits for plutonium. INL scientists subsequently determined if plutonium was present on a swipe, at a 10 million atom decision level. This report describes the evaluation of ICPMS instruments and the operational testing of a new process for the dissolution, separation and analysis via ICPMS of swipes for plutonium and uranium. The swipe dissolution, plutonium and uranium isolation, separation and purification are wet chemistry methods following established procedures. The ICPMS is a commercially available multi-collector magnetic sector mass spectrometer that utilizes five ion counting detectors operating simultaneously. The instrument includes a sample introduction system allowing for sample volumes of < 1 mL to be reproducibly injected into the instrument with minimal waste of the sample solution, while maximizing the useable signal. The performance of the instrument was measured using SRM 996 ( 244 Pu spike) at concentrations of 12 parts per quadrillion (ppq, fg/mL) and with SRM 4350B Columbia River Sediment samples spiked onto swipes at the 10 million atom level. The measured limit of detection (LOD, defined as 3s) for 239 Pu is 310,000 atoms based upon the instrument blank data. The limit of quantification (LOQ defined as 10 s) for 239 Pu is 105,000 atoms. The measured limit of detection for 239 Pu from the SRM 4350B spiked onto a swipe was 2.7 million atoms with the limit of quantification being 9.0 million atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Implementation Plan for Qualification of Sodium-Cooled Fast Reactor Technology Information

This document identifies and discusses implementation elements that can be used to facilitate consistent and systematic evaluation processes relating to quality attributes of technical information (with focus on SFR technology) that will be used to support licensing of advanced reactor designs. Information may include, but is not limited to, design documents for SFRs, research-and-development (R&D) data and associated documents, test plans and associated protocols, operations and test data, international research data, technical reports, and information associated with past U.S. Nuclear Regulatory Commission (NRC) reviews of SFR designs. The approach for determining acceptability of test data, analysis, and/or other technical information is based on guidance provided in INL/EXT-15-35805, “Guidance on Evaluating Historic Technology Information for Use in Advanced Reactor Licensing.” The implementation plan can be adopted into a working procedure at each of the national laboratories performing data qualification, or by applicants seeking future license application for advanced reactor technology.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗