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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Correct Interpretations of ENDF-102 Definitions for Resonance Effects

My Uncle Willie circa 1600 wrote “What’s in a name; a rose by any other name would smell as sweet.” I fear in this case we have a somewhat similar problem in that we may be using the same word but are not using the same definition; specifically, the word Unresolved. The simplest physics definition as it applies to neutron resonances, is the energy point where we can no longer see/measure ALL – let me repeat that – ALL - of the individual resonances. That seems simple and clear, but the question is: how to represent resonances beyond this point in order to accurately reproduce the effects we have seen in measurements and expect/need to reproduce in our applications. We know there are more, unseen resonances, otherwise we wouldn’t say Unresolved. The ENDF approach is well defined in ENDF-102 and simple: for ENDF data the only way to represent Unresolved data is by using a theoretical model to define the distribution of resonances, including those that are too narrow to measure (i.e., are unresolved). It is important to note that in ENDF this is the one and only Unresolved model, e.g., there is no provision in ENDF to accurately define individually ALL resonances above the Resolved energy range – by ALL here I mean both those that we can measure and those that we cannot individually measure, but that theory and integral measurements tells us are present. An alternative approach, which would appear to be equally valid, would be to include the latest measured data as tabulated energy expendent data extending upwards in energy above the Resolved energy range. In this approach the evaluation would not include an ENDF style Unresolved energy range; it would only include a Resolved resonance region, followed by tabulated higher energy points, representing the resonances that could be measured beyond the Resolved range. But an important point to note: By listing these resonances above the resolved energy one admits that at least some resonances in this energy range are missing as Unresolved; i.e., they are too narrow or overlapping to measure. The purpose of this paper is to illustrate that the later approach, while done with good intentions, and appearing to be valid/adequate in plots, does not meet the need of our engineering applications. Why? As we will see below, of these two possible approaches, only the ENDF use of a model to statistically include the missing, i.e., unresolved, resonances, can meet our engineering needs to reproduce the integral effects we have measured and understand. Only with this statistical model can we predict and include in our calculated results the important effects of temperature (Doppler broadening), and energy integrals (self-shielding). Below I will first present results using two ENDF/B-VIII.1 evaluations, U235 and U238, that use the correct ENDF-102 definition of an Unresolved resonance region, using a statistical model to include the effects of resonances that theory predicts are present, but are too narrow to measure. These two evaluations reproduce the expected temperature (Doppler) and energy integral (self-shielding) effects that we expect. Next I will present results using one ENDF/B-VIII.1 evaluation, 26-Fe-56, that does not use an ENDF-102 Unresolved resonance region; instead above its Resolved energy range it lists many tabulated energy points, that look like measured data, but by definition, since they are included above the ENDF Resolved energy range there are missing Unresolved resonances, i.e., there are missing the resonances that are too narrow to resolve, i.e., are unresolved. My conclusion, and I hope yours, is that the below figures illustrate that this approach does not reproduce the temperature and energy integrals that we expect and need to accurately calculate results for our fission reactor calculations. As such this approach should not be used in ENDF formatted evaluations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1975

Normal- and oblique-shock flow parameters in equilibrium air including attached-shock solutions for surfaces at angles of attack, sweep, and dihedral

Normal- and oblique-shock flow parameters for air in thermochemical equilibrium are tabulated as a function of shock angle for altitudes ranging from 15.24 km to 91.44 km in increments of 7.62 km at selected hypersonic speeds. Post-shock parameters tabulated include flow-deflection angle, velocity, Mach number, compressibility factor, isentropic exponent, viscosity, Reynolds number, entropy difference, and static pressure, temperature, density, and enthalpy ratios across the shock. A procedure is presented for obtaining oblique-shock flow properties in equilibrium air on surfaces at various angles of attack, sweep, and dihedral by use of the two-dimensional tabulations. Plots of the flow parameters against flow-deflection angle are presented at altitudes of 30.48, 60.96, and 91.44 km for various stream velocities.

Hunt, J. L.↗
NASA NTRS1980

Effect of impurities and processing on silicon solar cells. Volume 1: Characterization methods for impurities in silicon and impurity effects data base

Two major topics are treated: methods to measure and evaluate impurity effects in silicon and comprehensive tabulations of data derived during the study. Discussions of deep level spectroscopy, detailed dark I-V measurements, recombination lifetime determination, scanned laser photo-response, conventional solar cell I-V techniques, and descriptions of silicon chemical analysis are presented and discussed. The tabulated data include lists of impurity segregation coefficients, ingot impurity analyses and estimated concentrations, typical deep level impurity spectra, photoconductive and open circuit decay lifetimes for individual metal-doped ingots, and a complete tabulation of the cell I-V characteristics of nearly 200 ingots.

Hopkins, R. H.↗
NASA NTRS1986

Electron-nitrogen molecular collisions in high-temperature nonequilibrium air

Ab initio calculation of vibrational excitation and deexcitation cross sections of N2 by low energy resonant electron impact have been carried out. The calculation includes initial target state in v = 0-12 and final target state in v = 0-17. The calculated cross sections are found to agree with available experimental data to within reported experimental error. Effect of target rotation has been investigated. Comparison of vibrational excitation cross sections at J = 0, 50, and 150 shows that the major effect of target rotation is to lower the resonance energy. Vibrational excitation and deexcitation rate coefficients are tabulated for electron temperatures of 1100-55,000 K. The present tabulation supercedes an earlier compilation by the Naval Research Laboratory that was derived from experimental data with a factor-of-two error. The tabulated rate coefficients are suited for flowfield modeling of aeroassisted orbital transfer vehicles.

Huo, W. M.↗
NASA NTRS1956

A method for calculation of free-space sound pressures near a propeller in flight including considerations of the chordwise blade loading

This report presents tabulated values of certain definite integral that are involved in the calculation of near-field propeller noise when the chordwise forces are assumed to be either uniform or of a Dirac delta type. The tabulations are over a wide range of operating conditions and are useful for estimating propeller noise when either the concept of an effective radius or radial distributions of forces are considered. Use of the tabulations is illustrated by several examples of calculated results for some specific propellers.

NOISE↗
NASA NTRS1997

Algorithm for Atmospheric and Glint Corrections of Satellite Measurements of Ocean Pigment

An algorithm is developed to correct satellite measurements of ocean color for atmospheric and surface reflection effects. The algorithm depends on taking the difference between measured and tabulated radiances for deriving water-leaving radiances. 'ne tabulated radiances are related to the measured radiance where the water-leaving radiance is negligible (670 nm). The tabulated radiances are calculated for rough surface reflection, polarization of the scattered light, and multiple scattering. The accuracy of the tables is discussed. The method is validated by simulating the effect of different wind speeds than that for which the lookup table is calculated, and aerosol models different from the maritime model for which the table is computed. The derived water-leaving radiances are accurate enough to compute the pigment concentration with an error of less than q 15% for wind speeds of 6 and 10 m/s and an urban atmosphere with aerosol optical thickness of 0.20 at lambda 443 nm and decreasing to 0.10 at lambda 670 nm. The pigment accuracy is less for wind speeds less than 6 m/s and is about 30% for a model with aeolian dust. On the other hand, in a preliminary comparison with coastal zone color scanner (CZCS) measurements this algorithm and the CZCS operational algorithm produced values of pigment concentration in one image that agreed closely.

Fraser, Robert S.↗
NASA NTRS1998

Ab Initio Calculations of Water Line Strengths

We report on the determination of a high quality ab initiu potential energy surface (PES) and dipole moment function for water. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base with J less than 6 for H2O. The changes in the PES are small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Using this adjusted PES, we can match 30,092 of the 30,117 transitions in the HITRAN 96 data base for H2O with theoretical lines. The 10,25,50,75, and 90 percentiles of the difference between the calculated and tabulated line positions are -0.11, -0.04, -0.01, 0.02, and 0.07 l/cm. Non-adiabatic effects are not explicitly included. About 3% of the tabulated line positions appear to be incorrect. Similar agreement using this adjusted PES is obtained for the oxygen 17 and oxygen 18 isotopes. For HDO, the agreement is not as good, with root-mean-square error of 0.25 l/cm for lines with J less than 6. This error is reduced to 0.02 l/cm by including a small asymmetric correction to the PES, which is parameterized by simultaneously fitting to HDO md D2O data. Scaling this correction by mass factors yields good results for T2O and HTO. The intensities summed over vibrational bands are usually in good agreement between the calculations and the tabulated results, but individual lines strengths can differ greatly. A high temperature list consisting of 307,721,352 lines is generated for H2O using our PES and dipole moment function.

Schwenke, David W.↗
NASA NTRS2015

Development and Characterization of a Rate-Dependent Three-Dimensional Macroscopic Plasticity Model Suitable for Use in Composite Impact Problems

Several key capabilities have been identified by the aerospace community as lacking in the material/models for composite materials currently available within commercial transient dynamic finite element codes such as LS-DYNA. Some of the specific desired features that have been identified include the incorporation of both plasticity and damage within the material model, the capability of using the material model to analyze the response of both three-dimensional solid elements and two dimensional shell elements, and the ability to simulate the response of composites composed with a variety of composite architectures, including laminates, weaves and braids. In addition, a need has been expressed to have a material model that utilizes tabulated experimentally based input to define the evolution of plasticity and damage as opposed to utilizing discrete input parameters (such as modulus and strength) and analytical functions based on curve fitting. To begin to address these needs, an orthotropic macroscopic plasticity based model suitable for implementation within LS-DYNA has been developed. Specifically, the Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic plasticity model with a non-associative flow rule. The coefficients in the yield function are determined based on tabulated stress-strain curves in the various normal and shear directions, along with selected off-axis curves. Incorporating rate dependence into the yield function is achieved by using a series of tabluated input curves, each at a different constant strain rate. The non-associative flow-rule is used to compute the evolution of the effective plastic strain. Systematic procedures have been developed to determine the values of the various coefficients in the yield function and the flow rule based on the tabulated input data. An algorithm based on the radial return method has been developed to facilitate the numerical implementation of the material model. The presented paper will present in detail the development of the orthotropic plasticity model and the procedures used to obtain the required material parameters. Methods in which a combination of actual testing and selective numerical testing can be combined to yield the appropriate input data for the model will be described. A specific laminated polymer matrix composite will be examined to demonstrate the application of the model.

Impact↗
DOE OSTI2023

Robust second-order approximation of the compressible Euler equations with an arbitrary equation of state

Here, this paper is concerned with the approximation of the compressible Euler equations supplemented with an arbitrary or tabulated equation of state. The proposed approximation technique is robust, formally second-order accurate in space, invariant-domain preserving, and works for every equation of state, tabulated or analytic, provided the pressure is nonnegative. An entropy surrogate functional that grows across shocks is proposed. The numerical method is verified with novel analytical solutions and then validated with several computational benchmarks seen in the literature including problems with composite waves.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Electron Bifurcating Hydrogenases

The importance of electron-bifurcating enzymes is manifest by their ability to maximize energy efficiency. Specifically, they couple a downhill oxidation-reduction (redox) reaction with an uphill redox reaction. Since the rapid increase in the discovery of bifurcating enzymes starting in 2008, there has been interest in incorporating their mechanistic principles into artificial/semiartificial systems to drive chemically challenging reactions. This has yet to be achieved, partly because the details of electron bifurcation, i.e. mechanisms, are largely elusive. Nevertheless, much progress has been made in understanding reactivities, structures, and some mechanistic aspects of these enzymes. Notable examples are electron-bifurcating hydrogenases, which are the focus of this chapter. The chapter is organized as follows. Section 11.1 provides an overview of hydrogenases and electron bifurcation. In Section 11.2, some physiological roles of electron-bifurcating hydrogenases are highlighted. Additionally, electron-bifurcating subunit compositions and biochemical reactivities are comprehensively tabulated, and some key points/considerations about these are noted. In Section 11.3, we discuss the known structures of these enzymes, which provide insight into their complex arrangements of redox cofactors, such as iron-sulfur clusters. Also provided are tabulations and discussions of some biophysical properties of the cofactors. In Section 11.4, we discuss the mechanistic proposals of these enzymes, which are primarily based on structural information. Areas of research that are much needed are outlined in Section 11.5. We conclude on the note that what is learned from electron-bifurcating hydrogenases has applicability to other bifurcating enzymes, nonbifurcating analogs, and mechanistic enzymology at large.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

On the prediction of pressure effects for the combination kinetics of two alkyl radicals with the geometric mean rule

Here, alkyl combination reactions, along with their reverse alkane unimolecular decomposition reactions, are widely present in pyrolysis and combustion systems. These reactions occur mainly at temperatures at which their rate coefficients depend on pressure, and only a few studies have explored this dependence for large size alkyls. The accurate calculation of these kinetic data is limited by the size of the alkyl fragments involved, since the theoretical methods used are computationally expensive. Therefore, little reliable data is available for the modeling of real fuels alkane decomposition kinetics. In this paper, we propose an alternative approach that allows an accurate estimation of pressure-dependent kinetic rates for the combination of long-chain alkyl radicals, based on tabulated reaction models. The rates of combination of linear alkyls radicals forming ethane to pentane were calculated using the CASPT2-F12/cc-pVDZ-F12 level within VRC-TST theory combined with master-equation simulations. The computed high-pressure limit rate coefficients showed that n-propyl could be a minimum-size representative structure for larger n-alkyl chain, but this approach fails to capture the pressure dependence of the reaction that remains size-dependent for larger alkyls. The Geometric Mean Rule (GMR), a simple rule that links the self and cross-reactions of three alkyl radicals, is used to address this issue. Our theoretical calculations show for the first time that the GMR applies not only at the high-pressure limit, but also for every pressure explored. The GMR is shown to be accurate, with a maximum 22 % deviation in the falloff region for the estimation of rates for small alkyl combinations. Using this method, we propose a tabulated reaction rate rule for the combination of alkyl radicals up to C5+C5. The use of computed rate coefficients with the GMR approximation opens ways to develop pressure-dependent reaction rate rules for large n-alkyl combinations, based on accurate and computationally expensive theoretical calculations on smaller alkyl fragments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Free Energies of Proton-Coupled Electron Transfer Reagents and Their Applications

Here, we present an update and revision to our 2010 review on the topic of proton- coupled electron transfer (PCET) reagent thermochemistry. Over the past decade, the data and thermochemical formalisms presented in that review have been of value to multiple fields. Concurrently, there have been advances in the thermochemical cycles and experimental methods used to measure these values. This Review (i) summarizes those advancements, (ii) corrects systematic errors in our prior review that shifted many of the absolute values in the tabulated data, (iii) provides updated tables of thermochemical values, and (iv) discusses new conclusions and opportunities from the assembled data and associated techniques. We advocate for updated thermochemical cycles that provide greater clarity and reduce experimental barriers to the calculation and measurement of Gibbs free energies for the conversion of X to XHn in PCET reactions. In particular, we demonstrate the utility and generality of reporting potentials of hydrogenation, E°(V vs H 2 ), in almost any solvent and how these values are connected to more widely reported bond dissociation free energies (BDFEs). The tabulated data demonstrate that E°(V vs H 2 ) and BDFEs are generally insensitive to the nature of the solvent and, in some cases, even to the phase (gas versus solution). This Review also presents introductions to several emerging fields in PCET thermochemistry to give readers windows into the diversity of research being performed. Some of the next frontiers in this rapidly growing field are coordination-induced bond weakening, PCET in novel solvent environments, and reactions at material interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High temperature oxidation of corrosion resistant alloys from machine learning

Parabolic rate constants, k p , were collected from published reports and calculated from corrosion product data (sample mass gain or corrosion product thickness) and tabulated for 75 alloys exposed to temperatures between ~800 and 2000 K (~500–1700 °C; 900–3000°F). Data were collected for environments including lab air, ambient and supercritical carbon dioxide, supercritical water, and steam. Materials studied include low- and high-Cr ferritic and austenitic steels, nickel superalloys, and aluminide materials. A combination of Arrhenius analysis, simple linear regression, supervised and unsupervised machine learning methods were used to investigate the relations between composition and oxidation kinetics. The supervised machine learning techniques produced the lowest mean standard errors. The most significant elements controlling oxidation kinetics were Ni, Cr, Al, and Fe, with Mo and Co composition also found to be significant features. The activation energies produced from the machine learning analysis were in the correct distributions for the diffusion constants for the oxide scales expected to dominate in each class.

Materials Science↗
DOE OSTI2024

Optimized spatial information for 1990, 2000, and 2010 U.S. census microdata

Abstract We report on the successful completion of a project to upgrade the positional accuracy of every response to the 1990, 2000, and 2010 U.S. decennial censuses. The resulting data set, called Optimized Spatial Census Information Linked Across Time (OSCILAT), resides within the restricted-access data warehouse of the Federal Statistical Research Data Center (FSRDC) system where it is available for use with approval from the U.S. Census Bureau. OSCILAT greatly improves the accuracy and completeness of spatial information for older censuses conducted prior to major quality improvements undertaken by the Bureau. Our work enables more precise spatial and longitudinal analysis of census data and supports exact tabulations of census responses for arbitrary spatial units, including tabulating responses from 1990, 2000, and 2010 within 2020 block boundaries for precise measures of change over time for small geographic areas.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

A compendium and meta-analysis of flatband potentials for TiO2, ZnO, and SnO2 semiconductors in aqueous media

Semiconductor/electrolyte interfaces are of great interest to numerous scientific fields including renewable energy, (photo)electrochemistry, and energy storage. The semiconductor flatband potential is a key parameter in locating the conduction band minimum or valence band maximum of the semiconductor material in electrolyte. Despite its importance for quantifying the energetic location of the semiconductor bands, literature reports for the same material demonstrate significant variability in the flatband potential. In this compendium and meta-analysis, reported flatband potentials of the common semiconductor materials TiO2, SnO2, and ZnO in aqueous electrolyte were compiled and assessed to quantify the spread in literature flatband potentials as well as determine the factors that lead to the significant spread. For TiO2, SnO2, and ZnO, literature flatband potentials referenced to the reversible hydrogen electrode span a range of nearly 2 V each. Flatband potential tabulations were separated by variables such as the solution pH, the crystalline polymorph, the crystal facet, the morphology, and the dimensions or combinations of these variables to assess the factors that contribute to the observed spread. Important and surprising findings from these categorizations are summarized: (1) Even for the narrowest categorizations, the spread in flatband potential is still large. (2) Flatband potentials of TiO2 and SnO2 follow the expected Nernstian dependence with solution pH. ZnO materials deviate from this Nernstian dependence. (3) In the aggregate, there is no statistically significant difference in the reported flatband potentials of anatase and rutile TiO2. Single crystal tabulations were the only distributions to have statistically significant differences in the flatband potential between anatase and rutile TiO2. (4) Anatase TiO2 materials with a nanotube morphology appear to have a +400 mV difference in mean flatband potential compared to all other morphologies, but we argue that this is likely due to widespread misuse of the Mott–Schottky analysis. Other interesting findings are revealed within the spread of literature flatband potentials, and possible explanations are provided to generate discussion. We also briefly review and discuss common techniques that were used to determine the flatband potential and the pitfalls/criticisms of these techniques. Last, we discuss some ways in which future research on the determination of the flatband potential can be performed to improve the reliability of reported values and the quality of the work. In total, the results from this meta-analysis suggest multiple factors can affect the measured flatband potential and that an abundance of caution should be applied when attempting to quantify the flatband potential of complex or nanostructured systems.

Patel, Milan Y. (ORCID:0000000291948141)↗
DOE OSTI2021

Large-eddy simulation of a multi-injection flame in a diesel engine environment using an unsteady flamelet/progress variable approach

In this work, large-eddy simulations (LESs) are conducted for a multiple-injection flame in a diesel engine environment using an unsteady flamelet/progress variable (UFPV) approach in which differential diffusion is considered. The suitability of the UFPV tabulation approach is first evaluated through a priori analyses using the state-of-the-art direct numerical simulation (DNS) dataset. Both the instantaneous data and the conditional values for the major and minor species' mass fractions are compared between the UFPV and the DNS. The comparisons show that the proposed UFPV tabulation approach can give good predictions for the multiple-injection flame at different injection phases. While the gas temperature and major species mass fractions can be accurately predicted with or without differential diffusion being considered in the UFPV flamelet library, the prediction accuracy for the highly diffusive species (e.g., hydrogen) in the main injection phase can be noticeably improved when differential diffusion is taken into account. The fully coupled LES/UFPV simulations show that the overall structure of the multiple-injection flame can be predicted, and the conditional thermo-chemical values are close to the filtered DNS dataset. The reasons for the remaining discrepancies found in the a priori analyses and the a posteriori simulations using the UFPV approach are analyzed.

Wen, Xu (ORCID:0000000331334292)↗
DOE OSTI2023

2D k -th nearest neighbour statistics: a highly informative probe of galaxy clustering

ABSTRACT Beyond standard summary statistics are necessary to summarize the rich information on non-linear scales in the era of precision galaxy clustering measurements. For the first time, we introduce the 2D k-th nearest neighbour (kNN) statistics as a summary statistic for discrete galaxy fields. This is a direct generalization of the standard 1D kNN by disentangling the projected galaxy distribution from the redshift-space distortion signature along the line-of-sight. We further introduce two different flavours of 2D kNNs that trace different aspects of the galaxy field: the standard flavour which tabulates the distances between galaxies and random query points, and a ‘DD’ flavour that tabulates the distances between galaxies and galaxies. We showcase the 2D kNNs’ strong constraining power both through theoretical arguments and by testing on realistic galaxy mocks. Theoretically, we show that 2D kNNs are computationally efficient and directly generate other statistics such as the popular two-point correlation function (2PCF), voids probability function, and counts-in-cell statistics. In a more practical test, we apply the 2D kNN statistics to simulated galaxy mocks that fold in a large range of observational realism and recover parameters of the underlying extended halo occupation distribution (HOD) model that includes velocity bias and galaxy assembly bias. We find unbiased and significantly tighter constraints on all aspects of the HOD model with the 2D kNNs, both compared to the standard 1D kNN, and the classical redshift-space 2PCF.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

From sensing to acclimation: The role of membrane lipid remodeling in plant responses to low temperatures

Abstract Low temperatures pose a dramatic challenge to plant viability. Chilling and freezing disrupt cellular processes, forcing metabolic adaptations reflected in alterations to membrane compositions. Understanding the mechanisms of plant cold tolerance is increasingly important due to anticipated increases in the frequency, severity, and duration of cold events. This review synthesizes current knowledge on the adaptive changes of membrane glycerolipids, sphingolipids, and phytosterols in response to cold stress. We delve into key mechanisms of low-temperature membrane remodeling, including acyl editing and headgroup exchange, lipase activity, and phytosterol abundance changes, focusing on their impact at the subcellular level. Furthermore, we tabulate and analyze current gycerolipidomic data from cold treatments of Arabidopsis, maize, and sorghum. This analysis highlights congruencies of lipid abundance changes in response to varying degrees of cold stress. Ultimately, this review aids in rationalizing observed lipid fluctuations and pinpoints key gaps in our current capacity to fully understand how plants orchestrate these membrane responses to cold stress.

Plant Sciences↗