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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Development of a 3D optical scanning-based automatic quality assurance system for proton range compensators

Purpose: A new automatic quality assurance (AutoRCQA) system using a three-dimensional scanner (3DS) with system automation was developed to improve the accuracy and efficiency of the quality assurance (QA) procedure for proton range compensators (RCs). The system performance was evaluated for clinical implementation. Methods: The AutoRCQA system consists of a three-dimensional measurement system (3DMS) based on 3DS and in-house developed verification software (3DVS). To verify the geometrical accuracy, the planned RC data (PRC), calculated with the treatment planning system (TPS), were reconstructed and coregistered with the measured RC data (MRC) based on the beam isocenter. The PRC and MRC inner surfaces were compared with composite analysis (CA) using 3DVS, using the CA pass rate for quantitative analysis. To evaluate the detection accuracy of the system, the authors designed a fake PRC by artificially adding small cubic islands with side lengths of 1.5, 2.5, and 3.5 mm on the inner surface of the PRC and performed CA with the depth difference and distance-to-agreement tolerances of [1 mm, 1 mm], [2 mm, 2 mm], and [3 mm, 3 mm]. In addition, the authors performed clinical tests using seven RCs [computerized milling machine (CMM)-RCs] manufactured by CMM, which were designed for treating various disease sites. The systematic offsets of the seven CMM-RCs were evaluated through the automatic registration function of AutoRCQA. For comparison with conventional technique, the authors measured the thickness at three points in each of the seven CMM-RCs using a manual depth measurement device and calculated thickness difference based on the TPS data (TPS-manual measurement). These results were compared with data obtained from 3DVS. The geometrical accuracy of each CMM-RC inner surface was investigated using the TPS data by performing CA with the same criteria. The authors also measured the net processing time, including the scan and analysis time. Results: The AutoRCQA system accurately detected all fake objects in accordance with the given criteria. The median systematic offset of the seven CMM-RCs was 0.08 mm (interquartile range: −0.25 to 0.37 mm) and −0.08 mm (−0.58 to 0.01 mm) in the X- and Y-directions, respectively, while the median distance difference was 0.37 mm (0.23–0.94 mm). The median thickness difference of the TPS-manual measurement at points 1, 2, and 3 was −0.4 mm (−0.4 to −0.2 mm), −0.2 mm (−0.3 to 0.0 mm), and −0.3 mm (−0.6 to −0.1 mm), respectively, while the median difference of 3DMS was 0.0 mm (−0.1 to 0.2 mm), 0.0 mm (−0.1 to 0.3 mm), and 0.1 mm (−0.1 to 0.2 mm), respectively. Thus, 3DMS showed slightly better values compared to the manual measurements for points 1 and 3 in statistical analysis (p < 0.05). The average pass rate of the seven CMM-RCs was 97.97% ± 1.68% for 1-mm CA conditions, increasing to 99.98% ± 0.03% and 100% ± 0.00% for 2- and 3-mm CA conditions, respectively. The average net analysis time was 18.01 ± 1.65 min. Conclusions: The authors have developed an automated 3DS-based proton RC QA system and verified its performance. The AutoRCQA system may improve the accuracy and efficiency of QA for RCs.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Dakota uncertainty quantification methods applied to the NEK-5000 SAHEX model.

This report summarizes the results of a NEAMS project focused on the use of uncertainty and sensitivity analysis methods within the NEK-5000 and Dakota software framework for assessing failure probabilities as part of probabilistic risk assessment. NEK-5000 is a software tool under development at Argonne National Laboratory to perform computational fluid dynamics calculations for applications such as thermohydraulics of nuclear reactor cores. Dakota is a software tool developed at Sandia National Laboratories containing optimization, sensitivity analysis, and uncertainty quantification algorithms. The goal of this work is to demonstrate the use of uncertainty quantification methods in Dakota with NEK-5000.

Weirs, V. Gregory↗
DOE OSTI2015

Fracture propagation in Indiana Limestone interpreted via linear softening cohesive fracture model

In this study, we examine the use of a linear softening cohesive fracture model (LCFM) to predict single-trace fracture growth in short-rod (SR) and notched 3-point-bend (N3PB) test configurations in Indiana Limestone. The broad goal of this work is to (a) understand the underlying assumptions of LCFM and (b) use experimental similarities and deviations from the LCFM to understand the role of loading paths of tensile fracture propagation. Cohesive fracture models are being applied in prediction of structural and subsurface fracture propagation in geomaterials. They lump the inelastic processes occurring during fracture propagation into a thin zone between elastic subdomains. LCFM assumes that the cohesive zone initially deforms elastically to a maximum tensile stress ( σ max ) and then softens linearly from the crack opening width at σ max to zero stress at a critical crack opening width w 1 . Using commercial finite element software, we developed LCFMs for the SR and N3PB configurations. After fixing σ max with results from cylinder splitting tests and finding an initial Young's modulus ( E ) with unconfined compressive strength tests, we manually calibrate E and w 1 in the SR model against an envelope of experimental data. We apply the calibrated LCFM parameters in the N3PB geometry and compare the model against an envelope of N3PB experiments. For accurate simulation of fracture propagation, simulated off-crack stresses are high enough to require inclusion of damage. Different elastic moduli are needed in tension and compression. We hypothesize that the timing and location of shear versus extensional micromechanical failures control the qualitative macroscopic force-versus-displacement response in different tests. For accurate prediction, the LCFM requires a constant style of failure, which the SR configuration maintains until very late in deformation. The N3PB configuration does not maintain this constancy. To be broadly applicable between geometries and failure styles, the LCFM would require additional physics, possibly including elastoplastic damage in the bulk material and more complicated cohesive softening models.

58 GEOSCIENCES↗
DOE OSTI2022

How Reproducible are Surface Areas Calculated from the BET Equation?

Abstract Porosity and surface area analysis play a prominent role in modern materials science. At the heart of this sits the Brunauer–Emmett–Teller (BET) theory, which has been a remarkably successful contribution to the field of materials science. The BET method was developed in the 1930s for open surfaces but is now the most widely used metric for the estimation of surface areas of micro‐ and mesoporous materials. Despite its widespread use, the calculation of BET surface areas causes a spread in reported areas, resulting in reproducibility problems in both academia and industry. To prove this, for this analysis, 18 already‐measured raw adsorption isotherms were provided to sixty‐one labs, who were asked to calculate the corresponding BET areas. This round‐robin exercise resulted in a wide range of values. Here, the reproducibility of BET area determination from identical isotherms is demonstrated to be a largely ignored issue, raising critical concerns over the reliability of reported BET areas. To solve this major issue, a new computational approach to accurately and systematically determine the BET area of nanoporous materials is developed. The software, called “BET surface identification” (BETSI), expands on the well‐known Rouquerol criteria and makes an unambiguous BET area assignment possible.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interannual and interdecadal variations in typhoon tracks around Japan

This study employs Geographical Information Systems software to develop a classification system for typhoons (TYs) affecting Japan (1951–2011) and uses that system to investigate the spatial and temporal variations of storm tracks and their connection to the location and strength of the North Pacific subtropical high (NPSH). TYs coming within a 300-km buffer zone around the four main islands of Japan (JZOI) are grouped into two main types: those that remain on the Pacific Coast (PC) and those that enter the Japan Sea (JS). Results indicate that fewer TYs enter the JZOI when the NPSH extends strongly to the west and more reach Japan when it extends to the northwest. The winds around the periphery of the NPSH affect the recurvature of TYs directing them either west towards the China Mainland or around the western edge of the high towards Japan. More importantly, during periods when greater numbers of TYs affect the PC side of Japan (PC+), the NPSH extends to the southwest. However, during periods when greater numbers of TYs affect JS side of Japan (JS+), the NPSH extends to the northwest closer to Japan. The southwest extension of the NPSH enables TYs to recurve and pass to the eastern side (PC) of Japan while the northwest extension forces TYs around or across Japan into the JS. An important finding is that the moderately different positions of the NPSH change the atmospheric circulation around Japan dramatically and affect whether TYs pass over the PC side or the JS coast side of Japan. At the interannual time scale, increased JS+ years were observed since 1980 because of the frequent occurrence of the Pacific-Japan pattern. We also found that at the interdecadal time scale, PC+ years have increased due to the southwestward extension of the NPSH since 1980.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS 1 approach: Hybrid 1D 1 H NMR/ESI MS 1 metabolomics method

We present a novel approach to improve accuracy of metabolite identification by combining direct infusion ESI MS1 with 1D 1H NMR spectroscopy. The new approach first applies standard 1D 1H NMR metabolite identification protocol by matching the chemical shift, J-coupling and intensity information of experimental NMR signals against the NMR signals of standard metabolites in metabolomics library. This generates a list of candidate metabolites. The list contains false positive and ambiguous identifications. Next, we constrained the list with the chemical formulas derived from high-resolution direct infusion ESI MS1 spectrum of the same sample. Detection of the signals of a metabolite both in NMR and MS significantly improves the confidence of identification and eliminates false positive identification. 1D 1H NMR and direct infusion ESI MS1 spectra of a sample can be acquired in parallel in several minutes. This is highly beneficial for rapid and accurate screening of hundreds of samples in high-throughput metabolomics studies. In order to make this approach practical, we developed a software tool, which is integrated to Chenomx NMR Suite. The approach is demonstrated on a model mixture, tomato and Arabidopsis thaliana metabolite extracts, and human urine.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Morpheus Spectral Counter: A computational tool for label-free quantitative mass spectrometry using the Morpheus search engine

Label-free quantitative MS based on the Normalized Spectral Abundance Factor (NSAF) has emerged as a straightforward and robust method to determine the relative abundance of individual proteins within complex mixtures. Here, we present Morpheus Spectral Counter (MSpC) as the first computational tool that directly calculates NSAF values from output obtained from Morpheus, a fast, open-source, peptide-MS/MS matching engine compatible with high-resolution accurate-mass instruments. NSAF has distinct advantages over other MS-based quantification methods, including a higher dynamic range as compared to isobaric tags, no requirement to align and re-extract MS1 peaks, and increased speed. MSpC features an easy to use graphic user interface that additionally calculates both distributed and unique NSAF values to permit analyses of both protein families and isoforms/proteoforms. MSpC determinations of protein concentration were linear over several orders of magnitude based on the analysis of several high-mass accuracy datasets either obtained from PRIDE or generated with total cell extracts spiked with purified Arabidopsis 20S proteasomes. Lastly, the MSpC software was developed in C# and is open sourced under a permissive license with the code made available at http://dcgemperline.github.io/Morpheus_SpC/.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Updates to the Regional Seismic Travel Time (RSTT) Model: 2. Path-dependent Travel-time Uncertainty

Abstract The regional seismic travel time (RSTT) model and software were developed to improve travel-time prediction accuracy by accounting for three-dimensional crust and upper mantle structure. Travel-time uncertainty estimates are used in the process of associating seismic phases to events and to accurately calculate location uncertainty bounds (i.e. event location error ellipses). We improve on the current distance-dependent uncertainty parameterization for RSTT using a random effects model to estimate slowness (inverse velocity) uncertainty as a mean squared error for each model parameter. The random effects model separates the error between observed slowness and model predicted slowness into bias and random components. The path-specific travel-time uncertainty is calculated by integrating these mean squared errors along a seismic-phase ray path. We demonstrate that event location error ellipses computed for a 90% coverage ellipse metric (used by the Comprehensive Nuclear-Test-Ban Treaty Organization International Data Centre (IDC)), and using the path-specific travel-time uncertainty approach, are more representative (median 82.5% ellipse percentage) of true location error than error ellipses computed using distance-dependent travel-time uncertainties (median 70.1%). We also demonstrate measurable improvement in location uncertainties using the RSTT method compared to the current station correction approach used at the IDC (median 74.3% coverage ellipse).

58 GEOSCIENCES↗
DOE OSTI2022

Computational analysis of the tryptophan cation radical energetics in peroxidase Compound $\mathrm{I}$

Three well-characterized heme peroxidases (cytochrome c peroxidase = CCP, ascorbate peroxidase = APX, and Leishmania major peroxidase = LMP) all have a Trp residue tucked under the heme stacked against the proximal His heme ligand. The reaction of peroxidases with H 2 O 2 to give Compound I results in the oxidation of this Trp to a cationic radical in CCP and LMP but not in APX. Considerable experimental data indicate that the local electrostatic environment controls whether this Trp or the porphyrin is oxidized in Compound I. Attempts have been made to place the differences between these peroxidases on a quantitative basis using computational methods. These efforts have been somewhat limited by the approximations required owing to the computational cost of using fully solvated atomistic models with well-developed forcefields. This now has changed with available GPU computing power and the associated development of software. Here we employ thermodynamic integration and multistate Bennett acceptance ratio methods to help fine-tune our understanding on the energetic differences in Trp radical stabilization in all three peroxidases. These results indicate that the local solvent structure near the redox active Trp plays a significant role in stabilization of the cationic Trp radical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Multigrid methods with space–time concurrency

Here, we consider the comparison of multigrid methods for parabolic partial differential equations that allow space–time concurrency. With current trends in computer architectures leading towards systems with more, but not faster, processors, space–time concurrency is crucial for speeding up time-integration simulations. In contrast, traditional time-integration techniques impose serious limitations on parallel performance due to the sequential nature of the time-stepping approach, allowing spatial concurrency only. This paper considers the three basic options of multigrid algorithms on space–time grids that allow parallelism in space and time: coarsening in space and time, semicoarsening in the spatial dimensions, and semicoarsening in the temporal dimension. We develop parallel software and performance models to study the three methods at scales of up to 16K cores and introduce an extension of one of them for handling multistep time integration. We then discuss advantages and disadvantages of the different approaches and their benefit compared to traditional space-parallel algorithms with sequential time stepping on modern architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Single-Center Experience Implementing the LOINC-RSNA Radiology Playbook for Adult Abdomen/Pelvis CT and MR Procedures Using a Semi-Automated Method

The LOINC-RSNA Radiology Playbook represents the future direction of standardization for radiology procedure names. We developed a software solution (“RadMatch”) utilizing Python 2.7 and FuzzyWuzzy, an open-source fuzzy string matching algorithm created by SeatGeek, to implement the LOINC-RSNA Radiology Playbook for adult abdomen and pelvis CT and MR procedures performed at our institution. Execution of this semi-automated method resulted in the assignment of appropriate LOINC numbers to 86% of local CT procedures. For local MR procedures, appropriate LOINC numbers were assigned to 75% of these procedures whereas 12.5% of local MR procedures could only be partially mapped. For the standardized local procedures, only 63% of CT and 71% of MR procedures had corresponding RadLex Playbook identifier (RPID) codes in the LOINC-RSNA Radiology Playbook, which limited the utility of RPID codes. RadMatch is a semi-automated open-source software tool that can assist radiology departments seeking to standardize their radiology procedures via implementation of the LOINC-RSNA Radiology Playbook.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Modeling of Gas Dynamic Processes in the Interelectrode Gap of a Multielement Thermionic Electricity Generating Channel by Solving the Kinetic Equation

This work is devoted to the application of a numerical method of solving Boltzmann’s equation for modeling the behavior of radionuclides (Kr, Xe, Rb, Sr, Cs, Ba) in the cavity of the interelectrode gap of a multielement electricity generating channel. Modeling methods were developed and software system implemented in the course of this work. Calculations were performed for two structural arrangements: with uni- and bilateral extraction of radionuclides into the vacuum-cesium system. Data on the pressure and flow distributions were obtained. The krypton and xenon pressure near the collector as functions of their flow and the cesium gas pressure at the gap exits were determined computationally.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

Automated System of Diagnostic Monitoring at Bureya HPP Hydraulic Engineering Installations: a New Level of Safety

This article presents the design, hardware, and software solutions developed and placed in service for the automated system of diagnostic monitoring (ASDM) for hydraulic engineering installations at the Bureya HPP, and assuring a reliable process for monitoring hydraulic engineering installations. Project implementation represents a timely solution of problems addressed by the hydraulic engineering installation diagnostics section.

42 ENGINEERING↗
DOE OSTI2017

Applications of NMR and computational methodologies to study protein dynamics

The overwhelming evidence now illustrates the defining role of atomic-scale protein flexibility in biological events such as allostery, cell signaling, and enzyme catalysis. Over the years, spin relaxation nuclear magnetic resonance (NMR) has provided significant insights on the structural motions occurring on multiple time frames over the course of a protein life span. The present review article aims to illustrate to the broader community how this technique continues to shape many areas of protein science and engineering, in addition to being an indispensable tool for studying atomic-scale motions and functional characterization. Continuing developments in underlying NMR technology alongside software and hardware developments for complementary computational approaches now enable methodologies to routinely provide spatial directionality and structural representations traditionally harder to achieve solely using NMR spectroscopy. In addition to its well-established role in structural elucidation, we present recent examples that illustrate the combined power of selective isotope labeling, relaxation dispersion experiments, chemical shift analyses, and computational approaches for the characterization of conformational sub-states in proteins and enzymes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

DES science portal: Creating science-ready catalogs

We present a novel approach for creating science-ready catalogs through a software infrastructure developed for the Dark Energy Survey (DES). We integrate the data products released by the DES Data Management and additional products created by the DES collaboration in an environment known as DES Science Portal. Each step involved in the creation of a science-ready catalog is recorded in a relational database and can be recovered at any time. We describe how the DES Science Portal automates the creation and characterization of lightweight catalogs for DES Year 1 Annual Release, and show its flexibility in creating multiple catalogs with different inputs and configurations. Finally, we discuss the advantages of this infrastructure for large surveys such as DES and the Large Synoptic Survey Telescope. The capability of creating science-ready catalogs efficiently and with full control of the inputs and configurations used is an important asset for supporting science analysis using data from large astronomical surveys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Photometric redshifts for the S-PLUS Survey: Is machine learning up to the task?

The Southern Photometric Local Universe Survey (S-PLUS) is a novel project that aims to map the Southern Hemisphere using a twelve filter system, comprising five broad-band SDSS-like filters and seven narrow-band filters optimized for important stellar features in the local universe. In this paper we use the photometry and morphological information from the first S-PLUS data release (S-PLUS DR1) cross-matched to unWISE data and spectroscopic redshifts from Sloan Digital Sky Survey DR15. We explore three different machine learning methods (Gaussian Processes with GPz and two Deep Learning models made with TensorFlow) and compare them with the currently used template-fitting method in the S-PLUS DR1 to address whether machine learning methods can take advantage of the twelve filter system for photometric redshift prediction. Using tests for accuracy for both single-point estimates such as the calculation of the scatter, bias, and outlier fraction, and probability distribution functions (PDFs) such as the Probability Integral Transform (PIT), the Continuous Ranked Probability Score (CRPS) and the Odds distribution, we conclude that a deep-learning method using a combination of a Bayesian Neural Network and a Mixture Density Network offers the most accurate photometric redshifts for the current test sample. In conclusion, it achieves single-point photometric redshifts with scatter (σ NMAD ) of 0.023, normalized bias of -0.001, and outlier fraction of 0.64% for galaxies with r_auto magnitudes between 16 and 21.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Portable chemical detection platform for on-site monitoring of odorant levels in natural gas

The adequate odorization of natural gas is critical to identify gas leaks and to reduce accidents. To ensure odorization, natural gas utility companies collect samples to be processed at core facilities or a trained human technician smells a diluted natural gas sample. In this work, we report a detection platform that addresses the lack of mobile solutions capable of providing quantitative analysis of mercaptans, a class of compounds used to odorize natural gas. Detailed description of the platform hardware and software components is provided. Designed to be portable, the platform hardware facilitates extraction of mercaptans from natural gas, separation of individual mercaptan species, and quantification of odorant concentration, with results reported at point-of-sampling. The software was developed to accommodate skilled users as well as minimally trained operators. Detection and quantification of six commonly used mercaptan compounds (ethyl mercaptan, dimethyl sulfide, n-propylmercaptan, isopropyl mercaptan, tert–butyl mercaptan, and tetrahydrothiophene) at typical odorizing concentrations of 0.1–5 ppm was performed using the device. We demonstrate the potential of this technology to ensure natural gas odorizing concentrations throughout distribution systems.

03 NATURAL GAS↗