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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 OSTI2022

Evaluation of Oak Ridge National Laboratory Health Physics Research Reactor Operation Data for Critical Benchmark Creation

The Oak Ridge National Laboratory (ORNL) Health Physics Research Reactor (HPRR) was a research reactor designed and built at ORNL in 1961. The critical assembly used a highly enriched uranium and molybdenum alloy as the fuel and could be operated in steady-state or burst modes. The HPRR has recently been the object of an investigation to create a criticality benchmark. Such benchmarks are very important, as they are used primarily to show the accuracy of newly developed modeling codes and to help experimental validation and reactor licensing. The evaluated experiments considered in this paper were carried out between 1974 and 1986 from various HPRR activities such as steady-state subcritical, steady-state critical, and burst prompt super-critical operations of the reactor for dosimetry, irradiation, or training purposes. By using the HPRR experimental logbook information and the as-built drawings of the critical assembly, a highly detailed model of the HPRR was created with SCALE 6.2.4/KENO-VI, and a first version of a critical benchmark of the HPRR was developed following the International Criticality Safety Benchmark Evaluation Project (ICSBEP) guidelines for thorough description and uncertainty/sensitivity quantification. Unfortunately, in most of the evaluated experiments, the obtained difference between calculated and experimental k eff is around 1,000 pcm, corresponding to a relative error of approximately 1%, beyond the quality standards of the ICSBEP recommending a relative error below 0.1%. Moreover, the derived experimental uncertainty is high, around 4% relative, mainly due to the U-Mo fuel density uncertainty, but also from numerous other factors. For these reasons, the creation of a valuable critical benchmark from HPRR operation data is thus far compromised. In this paper, the different steps of the experiments’ evaluation are summarized, and the reasons for the experimental/calculation discrepancies and potential ways to solve them are explored. This paper also aims to remind us always to exercise considerable care when performing experimental work, and to record all the data possible for potential future uses.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Accurately predicting the spin splitting energy of chemical species is important for understanding their reactivity and magnetic properties, but it is very challenging, especially for molecules containing transition metals. One impediment to progress is the scarcity of accurate benchmark data. Here we report a set of calculations designed to yield reliable benchmarks for simple transition-metal complexes that can be used to test density functional methods that are affordable for large systems of more practical interest. Various wave function methods are tested against experiment for Fe 2+ , Fe 3+ , and Co 3+ , including CASSCF, CASPT2, CASPT3, MRCISD, MRCISD+Q, ACPF, AQCC, CCSD(T), and CASPT2/CCSD(T) and also a new method called CASPT2.5, which is performed by taking the average of the CASPT2 and CASPT3 energies. Furthermore, we find that MRCISD+Q, ACPF, and AQCC require smaller active spaces for good accuracy than are required by CASPT2 and CASPT3, and this aspect may be important for calculations on larger molecules; here we find that CASPT2.5 extrapolated to a complete basis set is the most suitable method—in terms of computational cost and in terms of accuracy on monatomic systems—and therefore we chose this method for molecular benchmarks. Then Kohn–Sham density functional calculations with 60 exchange-correlation functionals are tested for FeF 2 , FeCl 2 , and CoF 2 . We find that MN15-L, M06-SX, and revM06 have very good agreement with CASPT2.5 benchmarks in terms of both the spin splitting energy and the optimized geometry for each spin state. In addition, we recommend def2-TZVP as the most suitable basis set to perform density functional calculations for molecular spin splitting energies; extra polarization functions in the basis set do not help to increase the accuracy of the spin splitting energy in KS calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Review of FD-TD numerical modeling of electromagnetic wave scattering and radar cross section

Applications of the finite-difference time-domain (FD-TD) method for numerical modeling of electromagnetic wave interactions with structures are reviewed, concentrating on scattering and radar cross section (RCS). A number of two- and three-dimensional examples of FD-TD modeling of scattering and penetration are provided. The objects modeled range in nature from simple geometric shapes to extremely complex aerospace and biological systems. Rigorous analytical or experimental validatons are provided for the canonical shapes, and it is shown that FD-TD predictive data for near fields and RCS are in excellent agreement with the benchmark data. It is concluded that with continuing advances in FD-TD modeling theory for target features relevant to the RCS problems and in vector and concurrent supercomputer technology, it is likely that FD-TD numerical modeling will occupy an important place in RCS technology in the 1990s and beyond.

Taflove, Allen↗
DOE OSTI2021

Expanding Benchmarks for Nuclear Data Validation [Slides]

The presentation discusses benchmarking in comparison to experimental truth, the integral experiments that were performed, and that benchmarks are evaluated experiments. It also discusses validation testing, and that the ultimate goal of the validation end product is to improve evaluated nuclear data for applications It does state that validation highlights errors in the Nuclear Data Pipeline that affect applications, for example: Missing Cd Capture Gammas in ENDF/B-VII.1. It acknowledges that additional types of experiments are needed to test data used in applications, and that validation experiments do not have to be complicated and expensive. The presentation also discusses different types of measurements including activation foil and fission chamber measurements, reactor kinetics measurements, and subcritical measurements. The presentation concludes with an experiment summary and states that all applications need validation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Effects of error, chimera, bias, and GC content on the accuracy of amplicon sequencing

ABSTRACT Targeted amplicon sequencing is widely used in microbial ecology studies. However, sequencing artifacts and amplification biases are of great concern. To identify sources of these artifacts, a systematic analysis was performed using mock communities comprised of 16S rRNA genes from 33 bacterial strains. Our results indicated that while sequencing errors were generally isolated to low-abundance operational taxonomic units, chimeric sequences were a major source of artifacts. Singleton and doubleton sequences were primarily chimeras. Formation of chimeric sequences was significantly correlated with the GC content of the targeted sequences. Low-GC-content mock community members exhibited lower rates of chimeric sequence formation. GC content also had a large impact on sequence recovery. The quantitative capacity was notably limited, with substantial recovery variations and weak correlation between anticipated and observed strain abundances. The mock community strains with higher GC content had higher recovery rates than strains with lower GC content. Amplification bias was also observed due to the differences in primer affinity. A two-step PCR strategy reduced the number of chimeric sequences by half. In addition, comparative analyses based on the mock communities showed that several widely used sequence processing pipelines/methods, including DADA2, Deblur, UCLUST, UNOISE, and UPARSE, had different advantages and disadvantages in artifact removal and rare species detection. These results are important for improving sequencing quality and reliability and developing new algorithms to process targeted amplicon sequences. IMPORTANCE Amplicon sequencing of targeted genes is the predominant approach to estimate the membership and structure of microbial communities. However, accurate reconstruction of community composition is difficult due to sequencing errors, and other methodological biases and effective approaches to overcome these challenges are essential. Using a mock community of 33 phylogenetically diverse strains, this study evaluated the effect of GC content on sequencing results and tested different approaches to improve overall sequencing accuracy while characterizing the pros and cons of popular amplicon sequence data processing approaches. The sequencing results from this study can serve as a benchmarking data set for future algorithmic improvements. Furthermore, the new insights on sequencing error, chimera formation, and GC bias from this study will help enhance the quality of amplicon sequencing studies and support the development of new data analysis approaches.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Energy Management Information Systems Technical Resources Report

Guide supports federal facility staff in understanding, designing, procuring, and implementing Energy Management Information Systems (EMIS) as a valuable component of their portfolio-level energy and water planning and management strategies. As a broad and rapidly evolving family of tools that monitor, analyze, and control building energy use and system performance, EMIS tools present significant opportunities for federal sector energy savings and improved operational performance. EMIS are at the forefront of transforming energy management best practices by providing building owners and operators with well-organized building performance and energy consumption data, enabling a host of analytic capabilities. These capabilities include portfolio-wide energy benchmarking, data visualization, and key performance indicator tracking; automated fault detection and diagnostics (AFDD); artificial intelligence for predictive analytics and control; automated measurement and verification of energy conservation measures; and supervisory control enabling automated system optimization and demand management.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Unsupervised Machine Learning for Exploratory Data Analysis of Exoplanet Transmission Spectra

Abstract Transit spectroscopy is a powerful tool for decoding the chemical compositions of the atmospheres of extrasolar planets. In this paper, we focus on unsupervised techniques for analyzing spectral data from transiting exoplanets. After cleaning and validating the data, we demonstrate methods for: (i) initial exploratory data analysis, based on summary statistics (estimates of location and variability); (ii) exploring and quantifying the existing correlations in the data; (iii) preprocessing and linearly transforming the data to its principal components; (iv) dimensionality reduction and manifold learning; (v) clustering and anomaly detection; and (vi) visualization and interpretation of the data. To illustrate the proposed unsupervised methodology, we use a well-known public benchmark data set of synthetic transit spectra. We show that there is a high degree of correlation in the spectral data, which calls for appropriate low-dimensional representations. We explore a number of different techniques for such dimensionality reduction and identify several suitable options in terms of summary statistics, principal components, etc. We uncover interesting structures in the principal component basis, namely well-defined branches corresponding to different chemical regimes of the underlying atmospheres. We demonstrate that those branches can be successfully recovered with a K-means clustering algorithm in a fully unsupervised fashion. We advocate for lower-dimensional representations of the spectroscopic data in terms of the main principal components, in order to reveal the existing structure in the data and quickly characterize the chemical class of a planet.

Matchev, Konstantin T. (ORCID:0000000341829096)↗
DOE OSTI2016

Subcritical Benchmark of the BeRP Ball Reflected by Tungsten

In September 2012, eight subcritical configurations were measured with the clad a-phase plutonium sphere known as the Beryllium-Reflected Plutonium (BeRP) ball at the National Criticality Experiments Research Center (NCERC). The configurations had varying tungsten thicknesses including: 0 (bare), 0.5, 1.0, 1.5, 2.0, 2.5, 2.75, and 3.0 inches. Measurements were conducted to provide subcritical benchmark data. This work includes measured and simulated results from the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP) evaluation. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Acoustic sensing and autoencoder approach for abnormal gas detection in a spent nuclear fuel canister mock-up

Currently, spent nuclear fuel (SNF) from commercial nuclear power plants is stored in stainless-steel canisters for interim dry storage. To provide an inert environment, these canisters are backfilled with helium after vacuum drying. However, the helium environment may be contaminated during extended storage because of the material degradation. For example, the heavier fission gas xenon may be released from the fuel rods into the canister cavity should the fuel cladding be breached. Other gases such as air and water vapor may also be present as a result of leakage caused by chloride-induced stress corrosion cracking on the canister walls or by insufficient vacuum drying. Therefore, monitoring the gas composition can provide critical information about the health of SNF canisters. In this study, noninvasive testing was conducted on a 2/3-scaled SNF canister mock-up using acoustic sensing. Ultrasonic transducers were placed on the exterior surface of the canister to probe the gas composition. A dataset was collected by sealing the canister mock-up and introducing up to 1.53% argon or 1.29% air into the helium background gas. Three methods were used to detect changes in the gas composition: the time-of-flight (TOF) method, the differential method, and the autoencoder method. Results showed that the TOF method had sufficient resolution to detect abnormal gas concentrations of less than 1.0%. The differential method demonstrated a periodic in-phase and out-of-phase behavior between the benchmark (i.e., pure helium) and abnormal (i.e., with argon or air) state signals. The variational autoencoder (VAE) and the Wasserstein autoencoder (WAE) were trained on the benchmark data and were applied directly to the abnormal state data. It was found that both the unsupervised VAE and the WAE were able to distinguish the benchmark and abnormal states of the canister mock-up based on the reconstruction error.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1988

Influence of bulk turbulence and entrance boundary layer thickness on the curved duct flow field

The influence of bulk turbulence and boundary layer thickness on the secondary flow development in a square, 90 degree turning duct was investigated. A three-dimensional laser velocimetry system was utilized to measure the mean and fluctuating components of velocity at six cross-planes in the duct. The results from this investigation, with entrance boundary layer thickness of 20 percent, were compared with the thin boundary layer results documented in NASA CR-174811. The axial velocity profiles, cross-flow velocities, and turbulence intensities were compared and evaluated with regard to the influence of bulk turbulence intensity and boundary layer thickness, and the influence was significant. The results of this investigation expand the 90 degree curved duct experimental data base to higher turbulence levels and thicker entrance boundary layers. The experimental results provide a challenging benchmark data base for computational fluid dynamics code development and validation. The variation of inlet bulk turbulence intensity provides additional information to aid in turbulence model evaluation.

Crawford, R. A.↗
NASA NTRS1986

Influence of bulk turbulence and entrance boundary layer thickness on the curved duct flow field

The objective of this investigation was the experimental evaluation of bulk turbulence and boundary thickness influence on the secondary flow development in a square, 90 deg turning duct. A three dimensional laser velocimetry system was utilized to measure the mean and fluctuating components of velocity in the large curved duct facility. The three dimensional development of the viscous shear layers in the curved duct has a strong influence on the complete flow field. Since ducted three dimensional flows are found in many engineering applications, including gas turbine engines, and contain high turbulence levels and high wall heat transfer rates, they present a difficult challenge to computational fluid mechanics codes. Turbulence modeling remains one of constraints to CFD advance due to inadequate physical understanding and experimental definition of turbulent shear flows. The results of this investigation expand the curved duct data base to higher turbulence levels and thicker entrance boundary layers. The experimental results provide a challenging benchmark data base for computational fluid dynamics code development and validation. The variation of inlet bulk turbulence intensity provides additional information to aid in turbulence model evaluation.

Crawford, Roger A.↗
NASA NTRS1990

Influence of bulk turbulence and entrance boundary layer thickness on the curved duct flow field

The objective of this investigation was the experimental evaluation of bulk turbulence and boundary thickness influence on the secondary flow development in a square, 90 deg turning duct. A three dimensional laser velocimetry system was utilized to measure the mean and fluctuating components of velocity in the large curved duct facility. The three dimensional development of the viscous shear layers in the curved duct has a strong influence on the complete flow field. Since ducted three dimensional flows are found in many engineering applications, including gas turbine engines, and contain high turbulence levels and high wall heat transfer rates, they present a difficult challenge to computational fluid mechanics codes. Turbulence modeling remains one of constraints to CFD advance due to inadequate physical understanding and experimental definition of turbulent shear flows. The results of this investigation expand the curved duct data base to higher turbulence levels and thicker entrance boundary layers. The experimental results provide a challenging benchmark data base for computational fluid dynamics code development and validation. The variation of inlet bulk turbulence intensity provides additional information to aid in turbulence model evaluation.

Shohadaee, Ahmad A.↗
DOE OSTI2017

Proton Spectra from He 3 + T and He 3 + He 3 Fusion at Low Center-of-Mass Energy, with Potential Implications for Solar Fusion Cross Sections

Few-body nuclear physics often relies upon phenomenological models, with new efforts at the ab initio theory reported recently; both need high-quality benchmark data, particularly at low center-of-mass energies. We use high-energy-density plasmas to measure the proton spectra from 3 He + T and 3 He + 3 He fusion. The data disagree with R -matrix predictions constrained by neutron spectra from T + T fusion. Here, we present a new analysis of the 3 He + 3 He proton spectrum; these benchmarked spectral shapes should be used for interpreting low-resolution data, such as solar fusion cross-section measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Photoabsorption of the ground state of Ne and of Ne-like Na + , Mg 2 + , Al 3 + , Si 4 + , P 5 + , S 6 + , and Cl 7 + ions

Highlights: • Accurate energies and widths of the 2p{sup 6}np {sup 1}P{sub 1} series of Ne-like. • Precise wavelengths of 2p{sup 6}…2p{sup 5}nd transitions in Na{sup +} and of 2p{sup 6}…2p{sup 6}np {sup 1}P{sub 1} transitions in Ne-like systems. • New data for Ne-like Si{sup 4+}, P{sup 5+}, S{sup 6+}, and Cl{sup 7+} ions. • Useful benchmarked data for the diagnostic of laboratory and astrophysical plasmas. Photoabsorption of the 1s{sup 2}2s{sup 2}2p{sup 6} ({sup 1}S{sub 0}) ground state of Ne-like ions is presented in this paper. Resonance energies and width of the 2s2p{sup 6}np {sup 1}P{sub 1} series of Ne and Ne-like Na{sup +}, Mg{sup 2+}, Al{sup 3+}, Si{sup 4+}, P{sup 5+}, S{sup 6+}, and Cl{sup 7+} ions are reported. Wavelengths of the 2s{sup 2}2p{sup 6} ({sup 1}S{sub 0}) →2s{sup 2}2p{sup 5}({sup 2}P{sub 3/2,1/2}) nd transitions in neon-like Na{sup +} ion and of the 2s{sup 2}2p{sup 6} ({sup 1}S{sub 0})→2s2p{sup 6}np {sup 1}P{sub 1} transitions in Ne and in Ne-like Na{sup +}, Mg{sup 2+}, Al{sup 3+}, Si{sup 4+}, P{sup 5+}, S{sup 6+}, and Cl{sup 7+} ions are tabulated. Analysis of the resonances investigated is done in the framework of the LS, jj and JK coupling schemes. All the calculations are made using the Screening constant by unit nuclear charge (SCUNC) formalism. Very good agreement is found between the SCUNC results and various experimental and theoretical literature values and new data for the Ne-like Si{sup 4+}, P{sup 5+}, S{sup 6+}, and Cl{sup 7+} ions are listed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

SFCOMPO-2.0: An OECD NEA database of spent nuclear fuel isotopic assays, reactor design specifications, and operating data

SFCOMPO-2.0 is the new release of the Organisation for Economic Co-operation and Development (OECD) Nuclear Energy Agency (NEA) database of experimental assay measurements. These measurements are isotopic concentrations from destructive radiochemical analyses of spent nuclear fuel (SNF) samples. We supplement the measurements with design information for the fuel assembly and fuel rod from which each sample was taken, as well as with relevant information on operating conditions and characteristics of the host reactors. These data are necessary for modeling and simulation of the isotopic evolution of the fuel during irradiation. SFCOMPO-2.0 has been developed and is maintained by the OECD NEA under the guidance of the Expert Group on Assay Data of Spent Nuclear Fuel (EGADSNF), which is part of the NEA Working Party on Nuclear Criticality Safety (WPNCS). Significant efforts aimed at establishing a thorough, reliable, publicly available resource for code validation and safety applications have led to the capture and standardization of experimental data from 750 SNF samples from more than 40 reactors. These efforts have resulted in the creation of the SFCOMPO-2.0 database, which is publicly available from the NEA Data Bank. Our paper describes the new database, and applications of SFCOMPO-2.0 for computer code validation, integral nuclear data benchmarking, and uncertainty analysis in nuclear waste package analysis are briefly illustrated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Model-Data Fusion Approaches for Retrospective and Predictive Assessment of the Pan-Arctic Scale Permafrost Carbon Feedback to Global Climate

Policy decisions regarding climate change mitigation and adaptation rely on having reliable projections of future climate change. Coupled climate-carbon models predict that the northern high latitudes will serve as a substantial land carbon sink during the 21stcentury, but these models lack many of the key processes governing high-latitude ecosystem processes. Arctic tundra and boreal forests are unique from other biomes particularly because of the presence of snow, ice and frozen ground, and it is important to understand the mechanisms that drive interconnected processes in these landscapes. Increasing our confidence in climate projections requires an integrated approach where existing, on-going and planned observational and experimental studies of high-latitude ecosystem processes are organized and analyzed in a framework designed to target improvements in understanding key ecosystem-climate feedbacks. For this project we designed an approach to improve our scientific understanding of the permafrost carbon feedback through broad-scale assessment of the drivers and responses of the Arctic system carbon cycle using data-driven models of simple-to-intermediate complexity. The made a valuable contribution to the first of its kind, data-driven quantitative assessment of the impact of permafrost thaw on pan-Arctic scale carbon cycle feedbacks to the global climate system. The approach drew on a conceptual framework for integrating the key system components and their underlying data within a “book-keeping” framework for assessment of the key processes driving the permafrost carbon feedback. The results provided quantitative model-data benchmarking to constrain future projections of carbon cycle responses to a warming Arctic. The framework used environmental proxy data sets examining recent-era geomorphologic land-form transitions and vegetation dynamics, through remotely-sensed data, to guide the extrapolation of site-based data on the key system components to larger regions. These products contribute to the development of finer-scale, more complex representation of permafrost carbon processes in terrestrial biogeochemistry models, to operate within coupled Earth system modeling frameworks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

A Proposed Path Forward for Transportation of High-Assay Low-Enriched Uranium

Many of the advanced reactors that are being designed will use high-assay low-enriched uranium (HALEU) as the reactor fuel. HALEU is fuel that is enriched between 5% – 20% uranium-235. With the change to higher enriched material, the industry will have new challenges with the development and regulatory approval of enrichment and fuel fabrication facilities and suitable transportation packages to support the economic use of HALEU materials. One area of concern relates to ensure sub-criticality of the material during transportation as identified by the Nuclear Energy Institute (NEI). To evaluate the relevant work, experts, and industry perspectives on HALEU, a workshop was organized to share relevant experience and insights into HALEU transportation, handling, and management. At the August 30 and 31, 2018 workshop, NEI and industry provided the following recommendations to DOE and the national lab complex. 1. DOE and the lab complex should communicate and educate the Nuclear Regulatory Commission (NRC) on criticality issues related to HALEU. 2. Idaho National Laboratory (INL) should support work needed to certify package design for the transportation of HALEU. a. Suggest amending the Certificate of Compliance of an existing package used for the shipment of commercial quantities. b. Suggest DOE provide funding to package designer(s) for analysis and engineering work for a package to be submitted to NRC for approval. 3. INL should provide specific, or a range, of the expected impurities that will be present in recycled naval fuel. 4. In the longer term, DOE and the lab complex should increase the availability of criticality benchmark data to further reduce conservatism in package design. In addition, a couple key takeaways were identified, including: 1. Although the labs can provide additional criticality experiments, industry has enough data to license facilities, overpacks, and cylinders. Validation from additional critical experiments to establish less uncertainty in the benchmarks will be helpful. 2. A collective effort from industry is needed to express consistency on how much information exists or is needed related to criticality. Based on interactions with industry, DOE, and national laboratories, it appears that large-volume transportation of fresh HALEU appears feasible from a criticality perspective. Specifically, an initial review of applicable criticality benchmark experiments identified numerous applicable experiments. However, a more thorough review of a realistic transportation package design is suggested. Therefore, the following next steps are proposed: 1. Evaluate a large volume package with uranium dioxide enriched to 20%. Specifically, the GNF-A NPC package was proposed as a potentially viable option. 2. Based on the results of (1), determine if additional package designs and fuel material should be evaluated. 3. Based on the results of (1), determine if additional criticality experiments would be beneficial to improve the margins for criticality due to uncertainties. 4. Determine DOE transportation needs (packages sizes, shielding requirements, handling/operational requirements, and timing of availability) related to HALEU. 5. Continue to interface with NEI and interested industry companies to determine the appropriate time to engage the NRC.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗