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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Zero-range effective field theory for resonant wino dark matter. Part I. Framework

The most dramatic “Sommerfeld enhancements” of neutral-wino-pair annihilation occur when the wino mass is near a critical value where there is a zero-energy S-wave resonance at the neutral-wino-pair threshold. Near such a critical mass, low-energy winos can be described by a zero-range effective field theory in which the winos interact nonperturbatively through a contact interaction. The effective field theory is controlled by a renormalization-group fixed point at which the neutral and charged winos are degenerate in mass and their scattering length is infinite. The parameters of the zero-range effective field theory can be determined by matching wino-wino scattering amplitudes calculated by solving the Schrödinger equation for winos interacting through a potential due to the exchange of weak gauge bosons. If the wino mass is larger than the critical value, the resonance is a wino-pair bound state. As a result, the power of the zero-range effective field theory is illustrated by calculating the rate for formation of the bound state in the collision of two neutral winos through the emission of two soft photons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Reference range of liver corrected T1 values in a population at low risk for fatty liver disease—a UK Biobank sub-study, with an appendix of interesting cases

Purpose: Corrected T1 (cT1) value is a novel MRI-based quantitative metric for assessing a composite of liver inflammation and fibrosis. It has been shown to distinguish between non-alcoholic fatty liver disease (NAFL) and non-alcoholic steatohepatitis. However, these studies were conducted in patients at high risk for liver disease. This study establishes the normal reference range of cT1 values for a large UK population, and assesses interactions of age and gender. Methods: MR data were acquired on a 1.5 T system as part of the UK Biobank Imaging Enhancement study. Measures for Proton Density Fat Fraction and cT1 were calculated from the MRI data using a multiparametric MRI software application. Data that did not meet quality criteria were excluded from further analysis. Inter and intra-reader variability was estimated in a set of data. A cohort at low risk for NAFL was identified by excluding individuals with BMI ≥ 25 kg/m{sup 2} and PDFF ≥ 5%. Of the 2816 participants with data of suitable quality, 1037 (37%) were classified as at low risk. Results: The cT1 values in the low-risk population ranged from 573 to 852 ms with a median of 666 ms and interquartile range from 643 to 694 ms. Iron correction of T1 was necessary in 36.5% of this reference population. Age and gender had minimal effect on cT1 values. Conclusion: The majority of cT1 values are tightly clustered in a population at low risk for NAFL, suggesting it has the potential to serve as a new quantitative imaging biomarker for studies of liver health and disease.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Limited range spatial load balancing in non-convex environments using sampling-based motion planners

This paper analyzes the limited range, spatial load balancing problem for agents deployed in non-convex environments and subject to differential constraints which restricts how the agents can move. First, the (unlimited range) spatial load balancing problem is introduced and the minimization problem with area constraints is defined. Then, to extend the problem for limited ranges, two cost functions and a sub-partition are defined. The problems are then analyzed and the results prove the existence of a partition that satisfies the area constraints. The non-convex environment makes the problem difficult to solve in continuous-space. Therefore, a probabilistic roadmap is used to approximate agents’ cells via a graph. A distributed algorithm is proven to converge to an approximate solution. Lastly, the convergence of the algorithm is shown in simulation.

42 ENGINEERING↗
DOE OSTI2019

The Influence of Long-Range Hopping on Ferromagnetism in the Hubbard Model on the Generalized Shastry-Sutherland Lattice

The projector quantum Monte-Carlo method is used to examine effects of long-range electron hopping on ferromagnetism in the Hubbard model on the generalized Shastry-Sutherland lattice. It is shown that the long-range electron hopping with the exponentially decaying hopping amplitudes t{sub ij}(α)∼e{sup −α|R{sub i}−R{sub j}|} stabilizes the ferromagnetic state for a wide range of electron hopping α, electron interactions U, and electron concentrations n above the half-filled band case n = 1. The critical value of the hopping parameter α{sub c}, below which the ferromagnetic state becomes stable, is calculated numerically and the ground-state phase diagram of the model in the n − α plane is presented for physically the most interesting case of the intermediate Coulomb interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A Range and Performance Optimized Version of the Computer-Aided Speckle Interferometry Algorithm for Real-Time Displacement-Strain Field Monitoring

Abstract This work presents an optimized implementation of the Computer-Aided Speckle Interferometry algorithm which enables full-field determination of displacements and strains on commodity Graphics Processing Units at high resolution and frame rates. By combining careful control of the average speckle size in a laser speckle pattern with a simple sampling rate conversion scheme, a compact representation of the optical speckle is achieved. This allows for optimal use of Graphics Processing Unit architecture with robust range extension. The optimal mapping of the Computer-Aided Speckle Interferometry algorithm to Graphics Processing Unit architecture is shown in detail, and a straightforward method for disambiguating large displacements is illustrated. Lastly, this paper demonstrates a two-step subimage-tapering modification to the original algorithm that enables robust range enhancement while maintaining resolution. Results from numerical simulations on synthetic speckle patterns are shown, and runtime performance metrics are provided, with performance ranging up to 60 frames per second in some cases. The method is suitable for interactive experimental mechanics research, process and testing or any application where real-time high-resolution displacement-strain monitoring is needed. A .NET Framework class library enabling the incorporation of the algorithm into 3rd -party applications is available for download.

42 ENGINEERING↗
DOE OSTI2021

Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases

Molecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the Tb-centered clusters in Al90Tb10 glass have short-range order (SRO) with their 17 first coordination shell atoms stacked in a ‘3661’ or ‘15551’ sequence. Medium-range order (MRO) in Bergman-type packing extended out to the second and third coordination shells is also clearly observed. Analysis of the network formed by the ‘3661’ and ‘15551’ clusters show that ~82% of such SRO units share their faces or vertexes, while only ~6% of neighboring SRO pairs are interpenetrating. Such a network topology is consistent with the Bergman-type MRO around the Tb-centers. Moreover, crystal structure searches using genetic algorithm and the neural network interatomic potential reveal several low-energy metastable crystalline structures in the composition range close to Al 90 Tb 10 . Some of these crystalline structures have the ‘3661’ SRO while others have the ‘15551’ SRO. While the crystalline structures with the ‘3661’ SRO also exhibit the MRO very similar to that observed in the glass, the ones with the ‘15551’ SRO have very different atomic packing in the second and third shells around the Tb centers from that of the Bergman-type MRO observed in the glassy phase.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solute clustering in polycrystals: Unveiling the interplay of grain boundary junction and long-range solute attraction effects

Spectral analysis of local atomic environments has become a powerful tool for studying solute atom segregation and interactions at grain boundaries in nanocrystalline alloys. When applied to individual grain boundaries, the spectral analysis has shown that solute-solute interaction can be either attractive or repulsive, with long-range relative attraction enhancing the likelihood for solute atoms to begin clustering. In this article, we combine this analysis with a new grain-boundary structure descriptor based on grain-boundary atom coordination, to investigate the impact of grain-boundary junctions on solute atom segregation in polycrystals. Specifically, we systematically characterize the tendency of solute clusters to begin forming at various types of ordinary grain boundaries, triple junctions, and high-order junctions in Ag polycrystals containing either Ni or Cu solute atoms. Our findings demonstrate that the formation of solute clusters at grain boundaries is primarily driven by long-range relative solute attraction, rather than short-range solute-solute interactions. Furthermore, this effect is most pronounced near grain-boundary junctions. Our study highlights the multiscale nature of solute segregation at crystalline interfaces and provides new insights into the complex phenomena governing heterogeneous solute segregation in grain-boundary networks.

Grain-boundary junction↗
DOE OSTI2021

Calibration approach and range of observed sap flow influences transpiration estimates from thermal dissipation sensors

Calibrating thermal dissipation (TD) sap flow sensors has become increasingly important to accurately estimate whole-tree transpiration, but it is unclear how the calibration approach itself influences the resulting coefficients and estimates. Here, we compare the two most common calibration approaches, gravimetric and potometric, using TD sensors inserted into Eucalyptus benthamii tree stems. The gravimetric approach uses an excised stem segment devoid of branches and leaves and pushes water through the stem using gravity, a positive force. The potometric approach uses a severed stem containing an intact canopy placed upright in a reservoir where water is pulled through the stem via transpiration, a negative force. We hypothesized that the positive pressure associated with gravimetric calibration would overestimate conductive sapwood area relative to that estimated from potometric calibration and that coefficients from these different approaches would result in different estimates of transpiration when applied to intact trees. We also predicted that calibrations could improve transpiration estimates by targeting the range of observed sap flow rates (i.e., K values) in intact trees. Conductive sapwood area was higher under gravimetric calibrations and resulting estimates of transpiration were lower compared to potometric calibrations. Segmented calibration curves, which fit two separate curves for the relationship between sap flux density (Fd) and sap flux index (K) based on the range of sap flow rates observed in intact trees, increased transpiration estimates from both gravimetric and potometric coefficients and diminished the magnitude of difference in transpiration estimates between approaches. Researchers should be aware that calibration approach and range of observed sap flow profoundly influences transpiration estimates from TD sensors and this likely applies to calibrations of other heat-based sap flow sensors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Pollutant concentrations and emission rates from natural gas cooking burners without and with range hood exhaust in nine California homes

Combustion pollutant concentrations were measured during the scripted operation of natural gas cooking burners in nine homes. Boiling and simmering activities were conducted on the stovetop and in the oven with and without range hood exhaust ventilation or air mixing via a forced air system. Time-resolved concentrations of carbon dioxide (CO 2 ), nitric oxide (NO), nitrogen oxides (NO x ), nitrogen dioxide (NO 2 ), particles with diameters of 6 nm or larger (PN), carbon monoxide (CO), and fine particulate matter (PM 2.5 ) were measured in the kitchen and bedroom area of each home. Four of the nine homes had kitchen 1 h NO 2 exceed the national ambient air quality standard (100 ppb). In all homes, the highest 1 h integrated PN exceeded 2 × 10 5 cm -3 -h, and the highest 4 h PN exceeded 3 × 10 5 cm -3 -hr in the kitchen. Range hood performance varied widely, but one with a large capture volume and a measured flow of 108 L/s reduced concentrations 80–95%. Increased awareness of the need to ventilate when cooking, along with building standards for minimum range hood flow rates and volume, could substantially reduce exposures to NO 2 and ultrafine particles in homes.

03 NATURAL GAS↗
DOE OSTI2021

An experimental and detailed kinetic modeling study of the pyrolysis and oxidation of allene and propyne over a wide range of conditions

Allene and propyne are important intermediates in the pyrolysis and oxidation of higher hydrocarbon fuels, and they are also a major source of propargyl radical formation, which can recombine into different C 6 H 6 isomers and finally produce soot. In a prior work (Panigrahy et al., “A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne”, Proc. Combust. Inst 38 (2021)), the pyrolysis, ignition , and laminar flame speed of propyne were investigated. To understand the kinetic features of initial fuel breakdown and oxidation of the two C 3 H 4 isomers, new measurements for allene pyrolysis and oxidation are conducted in the present paper at the same operating conditions as those studied previously for propyne. Ignition delay times of allene are measured using a high-pressure shock tube and a heated twin-opposed piston rapid compression machine in the temperature range 690– 1450 K at equivalence ratios of 0.5, 1.0 and 2.0 in ‘air’, and at pressures of 10 and 30 bar. Pyrolysis species measurements of allene and propyne are also performed using a gas chromatography integrated singlepulse shock tube in the temperature range 1000–1700 K at pressure of 2 and 5 bar. Furthermore, laminar flame speeds of allene are measured at elevated gas temperatures of 373 K at pressures of 1 and 2 bar for a wide range of equivalence ratios from 0.6 to 1.5. A newly updated kinetic mechanism developed for this study is the first model that can well reproduce all of the experimental results for both allene and propyne. It is observed that in the pyrolysis process, allene dissociates faster than propyne. Both isomers exhibit similar ignition delay times at high temperatures (>1000 K), while, at intermediate temperatures (770–1000 K) propyne is the faster to ignite, and at lower temperatures (< 770 K) allene becomes more reactive. Furthermore, laminar flame speeds for propyne are found to be slightly faster than those for allene under the conditions studied in this work

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

Explainable machine learning reveals that local structural motifs encode the thermodynamic state across the CuZr metallic glass-forming range

Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Automated workflow for non-empirical Wannier-localized optimal tuning of range-separated hybrid functionals

Here, we introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps, band structures, and optical spectra for bulk and 2D semiconductors and insulators. Our workflow automatically and efficiently determines the WOT-SRSH functional parameters for a given crystal structure and composition, approximately enforcing the correct screened long-range Coulomb interaction and an ionization potential ansatz. In contrast to previous manual tuning approaches, our tuning procedure relies on a new search algorithm that only requires a few hybrid functional calculations with minimal user input. We demonstrate our workflow on 23 previously studied semiconductors and insulators, reporting the same high level of accuracy. By automating the tuning process and improving its computational efficiency, the approach outlined here enables applications of the WOT-SRSH functional to compute spectroscopic and optoelectronic properties for a wide range of materials.

Gant, Stephen E. [University of California, Berkel↗
DOE OSTI2022

Upcycling disposable face masks into fuel range iso-alkanes through hydropyrolysis coupled with vapor-phase hydrocracking

The COVID-19 pandemic has resulted in an alarming accumulation of plastic waste. Herein, an integrated hydropyrolysis and hydrocracking process was performed to upcycle disposable masks into fuel-range iso-alkanes over carbon supported ruthenium (Ru/C). Experimental results indicated that catalyst type significantly affected product distribution during the hydropyrolysis and vapor-phase hydrocracking of disposable masks. Compared with zeolites-induced catalytic cascade process where up to ~25.9 wt% yield of aromatic hydrocarbons such as toluene and xylenes were generated, a ~82.7 wt% yield of desirable iso-alkanes with a high C 5 –C 12 gasoline selectivity of 95.5% was obtained over Ru/C under 550 °C hydropyrolysis temperature and 300 °C hydrocracking temperature at 0.2 MPa H 2 . Further, the cascade hydropyrolysis and hydrocracking process also exhibited high adaptability and flexibility in upcycling single-use syringes, food packaging, and plastic bags, generating 79.1, 81.6, and 80.3 wt% yields of fuel range iso/n-alkanes, respectively. This catalytic cascade hydrotreating process provides an efficient and effective approach to convert pandemic-derived plastic waste into gasoline-range fuel products.

09 BIOMASS FUELS↗
DOE OSTI2014

Syngas Conversion to Gasoline-Range Hydrocarbons over Pd/ZnO/Al2O3 and ZSM-5 Composite Catalyst System

A composite Pd/ZnO/Al2O3-HZSM-5 (Si/Al=40) catalytic system was evaluated for the synthesis of gasoline-range hydrocarbons directly from synthesis gas. Bifunctional catalyst comprising PdZn metal and acid sites present the required catalytically active sites necessary for the methanol synthesis, methanol dehydration, and methanol-to-gasoline reactions. This system provides a unique catalytic pathway for the production of liquid hydrocarbons directly from syngas. However, selectivity control is difficult and poses many challenges. The composite catalytic system was evaluated under various process conditions. Investigated were the effects of temperature (310-375oC), pressure (300-1000 psig), time-on-stream (50 hrs), and gas-hour space velocity (740-2970 hr-1), using a H2/CO molar syngas ratio of 2.0. By operating at the lower end of the temperature range investigated, liquid hydrocarbon formation was favored, as was decreased amounts of undesirable light hydrocarbons. However, lower operating temperatures also facilitated undesirable CO2 formation via the water-gas shift reaction. Higher operating pressures slightly favored liquid synthesis. Operating at relatively low pressures (e.g. 300 psig) was made possible, whereas for methanol synthesis alone higher pressure are usually required to achieve similar conversion levels (e.g. 1000 psig). Thermodynamic constraints on methanol synthesis are eased by pushing the equilibrium through hydrocarbon formation. Catalytic performance was also evaluated by altering Pd and Zn composition of the Pd/ZnO/Al2O3 catalyst. Of the catalysts and conditions tested, selectivity toward liquid hydrocarbon was highest when using a 5% Pd metal loading and Pd/Zn molar ratio of 0.25 and mixed with HZMS-5, operating at 310oC and 300 psig, CO conversion was 43 % and selectivity (carbon weight basis) to hydrocarbons was 49 wt. %. Of the hydrocarbon fraction, 44wt. % was in the C5-C12 liquid product range and consisted primarily of aromatic polymethylbenzenes. However, as syngas conversion increases with increasing temperature, selectivity to liquid product diminished. This is attributed, in large part, to increased saturation of the olefinic intermediates over PdZn metal sites. Under all the conditions and catalysts evaluated in this study, generating liquid product in high yield was challenging (<10 wt. % C5+ yield).

biomass↗
DOE OSTI2022

First-In-Human Validation of CT-Based Proton Range Prediction Using Prompt Gamma Imaging in Prostate Cancer Treatments

Uncertainty in computed tomography (CT)-based range prediction substantially impairs the accuracy of proton therapy. Direct determination of the stopping-power ratio (SPR) from dual-energy CT (DECT) has been proposed (DirectSPR), and initial validation studies in phantoms and biological tissues have proven a high accuracy. However, a thorough validation of range prediction in patients has not yet been achieved by any means. Here, we present the first systematic validation of CT-based proton range prediction in patients using prompt gamma imaging (PGI).

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Increasing the composition range of a novel τ 11 -Al 4 Fe 1.7 Si alloy with additions of Mn

Automotive applications need low-cost, lightweight, high-temperature alloys to increase vehicle efficiency. The Al–Fe–Si system provides an opportunity to develop such a material, as it consists of three low-cost elements that are all abundant in nature. Specifically, the τ 11 -Al 4 Fe 1.7 Si ternary intermetallic phase is a high-temperature, lightweight phase with high strength and good corrosion resistance. However, this phase exhibits a narrow compositional range of stability, resulting in undesirable microstructures forming during solidification and processing, limiting its use in potential applications. Density functional theory (DFT) calculations and a thermodynamically-driven experimental approach utilizing diffusion couples were employed to study the effect of Mn on the stability and composition range of τ 11 -Al 4 Fe 1.7 Si. The DFT calculations showed a decrease in the energy of the structure when alloying with Mn. Experimental results confirmed the predictions from the DFT calculations, indicating that alloying with Mn increases the compositional range, and thus the processability of this phase. New phase diagrams and equilibria are proposed by exploring and determining phase boundaries for the τ 11 -Al 4 Fe 1.7 Si phase with Mn.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evidence for a short-range chemical order of Ge atoms and its critical role in inducing a giant magnetocaloric effect in Gd 5 Si 1.5 Ge 2.5

Crystal structure and magnetic properties of Gd 5 Si 1.5 Ge 2.5 and Gd 4.9 Zr 0·1 Si 1.5 Ge 2.5 were investigated using high-energy X-ray diffraction and magnetic measurements. Results showed that a Zr substitution for 2% Gd reduces unit cell volumes of a room-temperature monoclinic and a low-temperature orthorhombic lattice and a difference between them at a magnetostructural transition. At a microscopic level, the Zr substitution increases length of disconnected interlayer T–T bonds of the monoclinic lattice at the expense of length of connected interlayer T–T bonds (T = Si, Ge). These opposing changes of the interlayer T–T bonds provided evidence for existence of a short-range chemical order of Ge atoms in lattices of Gd 5 Si 1.5 Ge 2.5 and its weakening by the Zr substitution. Magnetic measurements revealed that the Zr substitution brings about a change of the magnetic structure and a reduction of a giant magnetocaloric effect of Gd 5 Si 1.5 Ge 2.5 . Based on such structural and magnetic changes due to the Zr substitution, we propose a relation between the short-range chemical order and the total entropy change at the magnetostructural transition. Finally, using this relation, a giant magnetocaloric effect and an annealing effect observed over a wide range of Gd 5 (Si,Ge) 4 composition can be explained quantitatively.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Properties and Autoignition Reactivity of Diesel Boiling Range Ethers Produced from Guerbet Alcohols

We examine the properties of diesel boiling range ethers made from coupling of alcohols produced by oligomerization of ethanol (Guerbet alcohols) for their utility as low-carbon liquid fuel blendstocks. Basic properties of boiling point, flash point, freezing point, density and viscosity are well suited for blending into diesel fuels. For the mixture of ethers the lightest component, di-n-butyl ether, can be present at up to 20 vol% while still having adequately high flashpoint for safe handling. Soot formation tendency (as yield sooting index) is well below that of conventional diesel. The ethers have similar compatibility with elastomers as conventional diesel, based on Hansen solubility parameter analysis. Oxidation stability was assessed for 30 vol% blends of individual ethers in a conventional diesel fuel using a long-term storage test. Over 6 weeks we observed no formation of peroxides or degradation. n-alkyl ethers with carbon number of 8 or higher have cetane number over 100, which is outside the defined range of cetane number, while branched ethers are over 70. The ethers also blend antagonistically into conventional diesel for cetane number, meaning that the blend cetane value is lower than predicted based on a linear by volume, mass, or mole model. We show that aromatics and naphthenes likely act as radical scavengers to slow or shut down autoignition of the highly reactive ethers at low to medium blend levels. Overall, diesel boiling range ethers show significant promise as high quality low-net carbon diesel blendstocks.

09 BIOMASS FUELS↗