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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Static polarizabilities are the first response of the electron density to electric fields, and are therefore important for predicting intermolecular and molecule-field interactions. They also offer a global measure of the accuracy of the treatment of excited states by density functionals in a formally exact manner. We have developed a database of benchmark static polarizabilities for 132 small species at equilibrium geometry, using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit), for the purpose of developing and assessing density functionals. The performance of 60 popular and recent functionals are also assessed, which indicates that double hybrid functionals perform the best, having RMS relative errors in the range of 2.5-3.8%. Many hybrid functionals also give quite reasonable estimates with 4-5% RMS relative error. A few meta-GGAs like mBEEF and MVS yield performance comparable to hybrids, indicating potential for improved excited state predictions relative to typical local functionals. Some recent functionals however are found to be prone to catastrophic failure (possibly as a consequence of overparameterization), indicating a need for caution in applying these.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1981

A laser flash photolysis kinetics study of the reaction OH + H2O2 yields HO2 + H2O

Absolute rate constants for the reaction are reported as a function of temperature over the range 273-410 K. OH radicals are produced by 266 nm laser photolysis of H2O2 and detected by resonance fluorescence. H2O2 concentrations are determined in situ in the slow flow system by UV photometry. The results confirm the findings of two recent discharge flow-resonance fluorescence studies that the title reaction is considerably faster, particularly at temperatures below 300 K, than all earlier studies had indicated. A table giving kinetic data from the reaction is included.

Wine, P. H.↗
NASA NTRS1975

Planetary spectra for anisotropic scattering

Some of the effects on planetary spectra that would be produced by departures from isotropic scattering are examined. The phase function is the simplest departure to handle analytically and the only phase function, other than the isotropic one, that can be incorporated into a Chandrasekhar first approximation. This approach has the advantage of illustrating trends resulting from anisotropies while retaining the simplicity that yields physical insight. An algebraic solution to the two sets of anisotropic H functions is developed in the appendix. It is readily adaptable to progammable desk calculators and gives emergent intensities accurate to 0.3 percent, which is sufficient even for spectroscopic analysis.

Chamberlain, J. W.↗
DOE OSTI2021

Crabtree/Warburg-like aerobic xylose fermentation by engineered Saccharomyces cerevisiae

Bottlenecks in the efficient conversion of xylose into cost-effective biofuels have limited the widespread use of plant lignocellulose as a renewable feedstock. The yeast Saccharomyces cerevisiae ferments glucose into ethanol with such high metabolic flux that it ferments high concentrations of glucose aerobically, a trait called the Crabtree/Warburg Effect. In contrast to glucose, most engineered S. cerevisiae strains do not ferment xylose at economically viable rates and yields, and they require respiration to achieve sufficient xylose metabolic flux and energy return for growth aerobically. Here, we evolved respiration-deficient S. cerevisiae strains that can grow on and ferment xylose to ethanol aerobically, a trait analogous to the Crabtree/Warburg Effect for glucose. Through genome sequence comparisons and directed engineering, we determined that duplications of genes encoding engineered xylose metabolism enzymes, as well as TKL1, a gene encoding a transketolase in the pentose phosphate pathway, were the causative genetic changes for the evolved phenotype. Reengineered duplications of these enzymes, in combination with deletion mutations in HOG1, ISU1, GRE3, and IRA2, increased the rates of aerobic and anaerobic xylose fermentation. Importantly, we found that these genetic modifications function in another genetic background and increase the rate and yield of xylose-to-ethanol conversion in industrially relevant switchgrass hydrolysate, indicating that these specific genetic modifications may enable the sustainable production of industrial biofuels from yeast. We propose a model for how key regulatory mutations prime yeast for aerobic xylose fermentation by lowering the threshold for overflow metabolism, allowing mutations to increase xylose flux and to redirect it into fermentation products.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1986

Propagation of electromagnetic waves in a turbulent medium

Theoretical modeling of the wealth of experimental data on propagation of electromagnetic radiation through turbulent media has centered on the use of the Heisenberg-Kolmogorov (HK) model, which is, however, valid only for medium to small sized eddies. Ad hoc modifications of the HK model to encompass the large-scale region of the eddy spectrum have been widely used, but a sound physical basis has been lacking. A model for large-scale turbulence that was recently proposed is applied to the above problem. The spectral density of the temperature field is derived and used to calculate the structure function of the index of refraction N. The result is compared with available data, yielding a reasonably good fit. The variance of N is also in accord with the data. The model is also applied to propagation effects. The phase structure function, covariance of the log amplitude, and variance of the log intensity are calculated. The calculated phase structure function is in excellent agreement with available data.

Canuto, V. M.↗
DOE OSTI2020

Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP DFT calculations can overcome the convergence problems of Kohn-Sham DFT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Artifact identification in X-ray diffraction data using machine learning methods

In situ synchrotron high-energy X-ray powder diffraction (XRD) is highly utilized by researchers to analyze the crystallographic structures of materials in functional devices ( e.g. battery materials) or in complex sample environments ( e.g. diamond anvil cells or syntheses reactors). An atomic structure of a material can be identified by its diffraction pattern along with a detailed analysis of the Rietveld refinement which yields rich information on the structure and the material, such as crystallite size, microstrain and defects. For in situ experiments, a series of XRD images is usually collected on the same sample under different conditions ( e.g. adiabatic conditions) yielding different states of matter, or is simply collected continuously as a function of time to track the change of a sample during a chemical or physical process. In situ experiments are usually performed with area detectors and collect images composed of diffraction patterns. For an ideal powder, the diffraction pattern should be a series of concentric Debye–Scherrer rings with evenly distributed intensities in each ring. For a realistic sample, one may observe different characteristics other than the typical ring pattern, such as textures or preferred orientations and single-crystal diffraction spots. Textures or preferred orientations usually have several parts of a ring that are more intense than the rest, whereas single-crystal diffraction spots are localized intense spots owing to diffraction of large crystals, typically >10 µm. In this work, an investigation of machine learning methods is presented for fast and reliable identification and separation of the single-crystal diffraction spots in XRD images. The exclusion of artifacts during an XRD image integration process allows a precise analysis of the powder diffraction rings of interest. When it is trained with small subsets of highly diverse datasets, the gradient boosting method can consistently produce high-accuracy results. The method dramatically decreases the amount of time spent identifying and separating single-crystal diffraction spots in comparison with the conventional method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1984

On long-term periodicities in the sunspot record

Sunspot records are systematically maintained, with the knowledge that an 11 year average period exists since about 1850. Thus, the sunspot record of highest quality and considered to be the most reliable is that of cycle eight through the present. On the basis of cycles 8 through 20, various combinations of sine curves were used to approximate the observed R sub MAX values (where R sub MAX is the smoothed sunspot number at cycle maximum). It is found that a three component sinusoidal function, having an 11 cycle and a 2 cycle variation on a 90 cycle periodicity, yields computed R sub MAX values which fit, reasonably well, observed R sub MAX values for the modern sunspot cycles. Extrapolation of the empirical functions forward in time allows for the projection of values of R sub MAX for cycles 21 and 22. For cycle 21, the function projects a value of 157.3, very close to the actually observed value of 164.5. For cycle 22, the function projects a value of about 107. Linear regressions applied to cycle 22 indicate a long-period cycle (cycle duration 132 months). An extensive bibliography on techniques used to estimate the time dependent behavior of sunspot cycles is provided.

Wilson, R. M.↗
DOE OSTI2019

Finding the “lost-time” in detonator function

Exploding bridgewire (EBW) detonators were invented during the Manhattan Project over 75 years ago. Initially developed for precise timing and reproducibility, they continue to be used in many applications. Despite widespread use and reliability, their mechanism for function remains controversial. They provide precision timing, yet their function is described in terms of a “lost time” accounting for nearly half of the function time. Buried in understanding the EBW function is the mystery of how an incoherent impulse such as powering a bridgewire yields the coherent energy output of a detonation. Even the general phenomena by which release of chemical energy in a crystalline organic explosive becomes associated with the sonic plane of a steady detonation wave remain uncertain. Here, we investigate the EBW function with a suite of diagnostics and show that stationary heating occurs during the “lost-time.” We use x-ray radiography to observe the propagation of a shock wave from bridgewire vaporization and establish that the origin of the radially emanating detonation wave is spatially separated from the initial shock. Utilizing the observed temperature as a boundary condition in our explosive response models yields a thermal ignition consistent with the “lost-time” and detonation location consistent with previous work. With these findings, we define a direct thermal initiation mechanism for the EBW function consistent with previous integral observations and explain the displacement of initiation from the bridgewire burst in time and space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A novel conditional formulation of the Vlasov–Ampère equations: a conservative, positivity, asymptotic and Gauss law preserving scheme

We propose a novel reformulation of the Vlasov–Ampère equations for plasmas that reveals discrete symmetries that enables simultaneous conservation of mass, momentum and energy; preservation of Gauss’s law; positivity of the distribution function; and consistency with quasi-neutral asymptotics. The approach employs variable and coordinate transformations to yield a coupled system comprising a modified Vlasov equation and associated moment–field equations. The modified Vlasov equation advances a conditional distribution function that excludes mass, momentum and energy densities, which are instead evolved through moment equations enforcing the relevant symmetries, conservation laws and involution constraints. This reformulation aligns naturally with a recent slow-manifold reduction technique, which separates fast electron time scales and simplifies the treatment of the quasi-neutral limit within the reduced moment–field subsystem. Using this framework, we develop a numerical method for the reduced 1D1V subsystem that, for the first time in the literature, satisfies all key physical constraints while maintaining a quasi-neutral asymptotic behaviour. The advantages of the method are demonstrated on canonical electrostatic test problems, including the multiscale ion acoustic shock wave.

1D1V↗
DOE OSTI2017

A Very Large (θ{sub E} ≳ 40″) Strong Gravitational Lens Selected with the Sunyaev–Zel’dovich Effect: PLCK G287.0+32.9 (z = 0.38)

Since galaxy clusters sit at the high end of the mass function, the number of galaxy clusters both massive and concentrated enough to yield particularly large Einstein radii poses useful constraints on cosmological and structure formation models. To date, less than a handful of clusters are known to have Einstein radii exceeding ∼40{sup ′′} (for a source at z{sub s}≃2, nominally). Here, we report an addition to that list of the Sunyaev–Zel’dovich (SZ) selected cluster, PLCK G287.0+32.9 (z = 0.38), the second-highest SZ-mass (M {sub 500}) cluster from the Planck catalog. We present the first strong-lensing analysis of the cluster, identifying 20 sets of multiply imaged galaxies and candidates in new Hubble Space Telescope (HST) data, including a long, l∼22{sup ′′} giant arc, as well as a quadruply imaged, apparently bright (magnified to J{sub F110W}=25.3 AB), likely high-redshift dropout galaxy at z{sub phot}=6.90 [6.13–8.43] (95% C.I.). Our analysis reveals a very large critical area (1.55 arcmin{sup 2}, z{sub s}≃2), corresponding to an effective Einstein radius of θ{sub E}∼42{sup ′′}. The model suggests the critical area will expand to 2.58 arcmin{sup 2} (θ{sub E}∼54{sup ′′}) for sources at z{sub s}∼10. Our work adds to recent efforts to model very massive clusters toward the launch of the James Webb Space Telescope, in order to identify the most useful cosmic lenses for studying the early universe. Spectroscopic redshifts for the multiply imaged galaxies and additional HST data will be necessary for refining the lens model and verifying the nature of the z∼7 dropout.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Full radiator-perturber interaction in computer simulations of hydrogenic spectral line broadening by plasmas

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating potential obtained from computer simulations. Such calculations have relied on the multipole expansion of the radiator-plasma interaction often keeping only the dipole term. With increasing density, however, higher multipoles as well as plasma perturbers overlapping the bound electron wave functions are expected to become important. For hydrogenic systems, the atomic matrix elements of the full Coulomb and screened Coulomb interactions are given by analytical formulas. Using these results, a computer simulation approach that accounts for the full radiator-plasma interaction is developed. One benefit is the removal of inherent strong collision divergences in the multipole expansion approximation. Furthermore, it yields the plasma polarization shift produced by perturbers penetrating the wave function of the radiator bound electrons. Here, the model was applied to hydrogenic argon Ly-α , Ly- β , and Ly-$\gamma$ spectral lines in a dense argon plasma at free electron densities of 10 24 or 10 25 cm ⁻3 and temperature of $800$ $eV$ relevant to plasma diagnostic techniques for inertial confinement fusion implosions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Identifying Inconsistencies in Fission Product Yield Evaluations with Prompt Neutron Emission

Here, we present a self-consistency analysis of fission product yield evaluations. Anomalous yields are determined using a series of simple conservation checks and comparing charge distributions with common parameterizations. The summed average prompt neutron multiplicity for both products as a function of the heavy product mass is derived directly from the independent fission product yields with a procedure utilizing average charge conservation. This procedure is validated with Monte Carlo simulations of the de-excitation of the fission fragments in a Hauser-Feshbach statistical decay framework. The derived is compared with experimental data, when available, and then used to determine the prompt neutron multiplicity for the various evaluations. The propagated errors on from the average charge conservation method are significantly lower than the simple summation rules, which reveals that some evaluations are inconsistent with prompt neutron data. We propose possible solutions to remedy the observed inconsistencies and identify sources of the observed differences in between the various evaluation libraries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

An Anisotropic Yield and Damage Material Model to Improve the Contact Pressure Analysis in a Biomass Shredding System

Size reduction systems used in biomass processing break biomass into smaller pieces by utilizing the kinetic energy from the sharp rotating blades. Abrasive and/or erosive wear caused by biomass comminution results in blade wear of the sharp edged cutters, deteriorating the process efficiency. Here, this study aims to optimize the blade design and improve the system efficiency by attempting to understand the interactions between the blades and biomass particles. Since real-time monitoring of these interactions is impractical during operation, mechanical simulations offer a viable alternative for investigating the shredding process. Yet, the irregular geometry and complex mechanical properties of biomass—such as the anisotropic nature of woodchips and their nonlinear fracture behavior—pose significant challenges for accurately simulating contact pressure. In this work an anisotropic yield material model, along with a damage initiation and evolution function, is applied to the woodchip particle to study the contact pressure on shredder blade, offering a scientific basis for improved blade design and process efficiency. This approach can be extended to other biomass processing systems with similar anisotropic feedstocks, making it a valuable tool for advancing sustainable biomass utilization.

09 - BIOMASS FUELS↗
DOE OSTI2017

Evolution of the Reactor Antineutrino Flux and Spectrum at Daya Bay

Here, the Daya Bay experiment has observed correlations between reactor core fuel evolution and changes in the reactor antineutrino flux and energy spectrum. Four antineutrino detectors in two experimental halls were used to identify 2.2 million inverse beta decays (IBDs) over 1230 days spanning multiple fuel cycles for each of six 2.9 GW th reactor cores at the Daya Bay and Ling Ao nuclear power plants. Using detector data spanning effective 239 Pu fission fractions F 239 from 0.25 to 0.35, Daya Bay measures an average IBD yield ¯σf of (5.90±0.13)×10 –43 cm 2 /fission and a fuel-dependent variation in the IBD yield, dσ f /dF 239 , of (–1.86±0.18)×10 –43 cm 2 /fission. This observation rejects the hypothesis of a constant antineutrino flux as a function of the 239 Pu fission fraction at 10 standard deviations. The variation in IBD yield is found to be energy dependent, rejecting the hypothesis of a constant antineutrino energy spectrum at 5.1 standard deviations. While measurements of the evolution in the IBD spectrum show general agreement with predictions from recent reactor models, the measured evolution in total IBD yield disagrees with recent predictions at 3.1σ. This discrepancy indicates that an overall deficit in the measured flux with respect to predictions does not result from equal fractional deficits from the primary fission isotopes 235 U, 239 Pu, 238 U, and 241 Pu. Based on measured IBD yield variations, yields of (6.17±0.17) and (4.27±0.26)×10 –43 cm 2 /fission have been determined for the two dominant fission parent isotopes 235 U and 239 Pu. A 7.8% discrepancy between the observed and predicted 235 U yields suggests that this isotope may be the primary contributor to the reactor antineutrino anomaly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Secondary electron yields of solar system ices

The secondary electron yields of H2O, CO2, NH3, and CH3OH ices have been measured as a function of electron beam energy in the 2- to 30-keV energy range. The ices were produced on a liquid-nitrogen-cooled cold finger and transferred under vacuum to a SEM where the yield measurements were made. The imaging capabilities of the SEM provide a means of correlating the yield measurements with the morphology of the ices and are also used to monitor charging effects. The yields were determined by measuring the amplified current from a secondary electron detector and calibrating this current signal with the amplified current signal from samples of metals with known secondary electron yields. Each of the measured yields is found to decrease with an increase in energy in the 2- to 30-keV range. Estimates are given for the maximum secondary electron yield Y(max) of each ice and the energy at which this maximum yield occurs. Implications for the charging of solar system ice grains are discussed.

Suszcynsky, David M.↗
DOE OSTI2023

Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten

We report a systematic computational analysis of the mechanical behavior of plasma-facing component (PFC) tungsten focusing on the impact of void and helium (He) bubble defects on the mechanical response beyond the elastic regime. Specifically, we explore the effects of porosity and He atomic fraction on the mechanical properties and structural response of PFC tungsten, at varying temperature and bubble size. We find that the Young modulus of defective tungsten undergoes substantial softening that follows an exponential scaling relation as a function of matrix porosity and He atomic content. Beyond the elastic regime, our high strain rate simulations reveal that the presence of nanoscale spherical defects (empty voids and He bubbles) reduces the yield strength of tungsten in a monotonically decreasing fashion, obeying an exponential scaling relation as a function of tungsten matrix porosity and He concentration. Our detailed analysis of the structural response of PFC tungsten near the yield point reveals that yielding is initiated by emission of dislocation loops from bubble/matrix interfaces, mainly 1/2<111> shear loops, followed by gliding and growth of these loops and reactions to form <100> dislocations. Furthermore, dislocation gliding on the <111>{211} twin systems nucleates 1/6<111> twin regions in the tungsten matrix. These dynamical processes reduce the stress in the matrix substantially. Subsequent dislocation interactions and depletion of the twin phases via nucleation and propagation of detwinning partials lead the tungsten matrix to a next deformation stage characterized by stress increase during applied straining. Furthermore, our structural analysis reveals that the depletion of twin boundaries (areal defects) is strongly impacted by the density of He bubbles at higher porosities. After the initial stress relief upon yielding, increase in the dislocation density in conjunction with decrease in the areal defect density facilitates the initiation of dislocation-driven deformation mechanisms in the PFC crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2017

H{sub 2} X{sup 1}Σ{sub g}{sup +}−c{sup 3}Π{sub u} Excitation by Electron Impact: Energies, Spectra, Emission Yields, Cross-sections, and H(1s) Kinetic Energy Distributions

The c{sup 3}Π{sub u} state of the hydrogen molecule has the second largest triplet-state excitation cross-section, and plays an important role in the heating of the upper thermospheres of outer planets by electron excitation. Precise energies of the H{sub 2}, D{sub 2}, and HD c{sup 3}Π{sub u}{sup −}(v,N) levels are calculated from highly accurate ab initio potential energy curves that include relativistic, radiative, and empirical non-adiabatic corrections. The emission yields are determined from predissociation rates and refined radiative transition probabilities. The excitation function and excitation cross-section of the c{sup 3}Π{sub u} state are extracted from previous theoretical calculations and experimental measurements. The emission cross-section is determined from the calculated emission yield and the extracted excitation cross-section. The kinetic energy (E {sub k}) distributions of H atoms produced via the predissociation of the c{sup 3}Π{sub u} state, the c{sup 3}Π{sub u}{sup −} – b{sup 3}Σ{sub u}{sup +} dissociative emission by the magnetic dipole and electric quadrupole, and the c{sup 3}Π{sub u} – a{sup 3}Σ{sub g}{sup +} – b{sup 3}Σ{sub u}{sup +} cascade dissociative emission by the electric dipole are obtained. The predissociation of the c{sup 3}Π{sub u}{sup +} and c{sup 3}Π{sub u}{sup −} states both produce H(1s) atoms with an average E {sub k} of ∼4.1 eV/atom, while the c{sup 3}Π{sub u}{sup −} – b{sup 3}Σ{sub u}{sup +} dissociative emissions by the magnetic dipole and electric quadrupole give an average E {sub k} of ∼1.0 and ∼0.8 eV/atom, respectively. The c{sup 3}Π{sub u} – a{sup 3}Σ{sub g}{sup +} – b{sup 3}Σ{sub u}{sup +} cascade and dissociative emission gives an average E {sub k} of ∼1.3 eV/atom. On average, each H{sub 2} excited to the c{sup 3}Π{sub u} state in an H{sub 2}-dominated atmosphere deposits ∼7.1 eV into the atmosphere while each H{sub 2} directly excited to the a{sup 3}Σ{sub g}{sup +} and d{sup 3}Π{sub u} states contribute ∼2.3 and ∼3.3 eV, respectively, to the atmosphere. The spectral distribution of the calculated continuum emission arising from the X{sup 1}Σ{sub g}{sup +} – c{sup 3}Π{sub u} excitation is significantly different from that of direct a{sup 3}Σ{sub g}{sup +} or d{sup 3}Π{sub u} excitations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗