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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Combining scaling relationships overcomes rate vs. overpotential tradeoffs in O2 molecular electrocatalysis

The development of advanced chemical-to-electrical energy conversions requires fast and efficient electrocatalysis of multi-electron/multi-proton reactions, such as the oxygen reduction reaction 10 (ORR). Using molecular catalysts, correlations between the reaction rate and energy efficiency have recently been identified. Improved catalysis requires circumventing the rate vs. overpotential tradeoffs implied by such ‘scaling relationships.’ Described here is an ORR system—using a soluble iron-porphyrin and weak acids—with the best reported combination of rate and efficiency for a soluble ORR catalyst. This advance is achieved not by “breaking” scaling relationships but 15 rather by combining two of them. Key to this behavior is a polycationic ligand, which enhances anionic ligand binding and changes the catalyst E1/2. These results show how combining scaling relationships is powerful way towards improved electrocatalysis.

Martin, Daniel J.↗
DOE OSTI2025

Precise measurement of nuclear interaction cross sections towards neutron-skin determination with R 3 B

The R 3 B (Reactions with Relativistic Radioactive Beams) experiment as a major instrument of the NUSTAR collaboration for the research facility FAIR in Darmstadt is designed for kinematically complete studies of reactions with high-energy radioactive beams. Part of the broad physics program of R 3 B is to constrain the asymmetry term in the nuclear equation-of-state and hence improve the description of highly asymmetric nuclear matter (e.g., in neutron stars). For a precise determination of the neutron-skin thickness – an observable which is directly correlated with the symmetry energy in theoretical calculations – by measuring absolute fragmentation cross sections, it is essential to quantify the uncertainty and challenge the reaction model under stable conditions. During the successful FAIR Phase-0 campaign of R 3 B, we precisely measured the energy dependence of total interaction cross sections in 12 C + 12 C collisions, for a direct comparison with calculations based on the eikonal reaction theory.

Ponnath, L. (ORCID:0000000286742624)↗
DOE OSTI2020

Enhancement of the ultraviolet photoluminescence of ZnO films: Coatings, annealing, and environmental exposure studies

To realize the many potential applications of ZnO films, it is vital to produce films with high optical quality that exhibit strong UV luminescence. By combining annealing at an optimal temperature followed by the deposition of a coating, one can achieve a significant enhancement of photoluminescence (PL). The effectiveness of the coating over time is a crucial point to be considered. Three types of coating materials were investigated: MgO, SiO 2 , and Al 2 O 3 . Due to its strong bond energy, MgO was found to be the most effective coating material for passivation of the surfaces of the ZnO films; SiO 2 was the second best. The UV-PL intensity of MgO coated ZnO was found to increase by a factor of 52 relative to an uncoated film. The effectiveness of the coatings exhibited a linear correlation with their bond energies and is discussed in terms of competing mechanisms to surface passivation such as the adsorption of OH-groups; these can act as surface traps and diminish the UV-PL intensity. Annealing at 900 °C prior to the deposition of the coating was found to be an important step in realizing the optimal performance of the coating due to the reduction of Zn interstitials accompanied by improved crystallinity. Exposure to the environment, up to 294 days, results in the degradation of the UV-PL of the MgO coated film; this effect was not observed for the film coated with SiO 2 . This effect is discussed in terms of the strong reactivity of MgO with environmental contaminants from the OH-groups.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Understanding the Long-Term Spectral Variability of Cygnus X-1 with Burst and Transient Source Experiment and All-Sky Monitor Observations

We present a comprehensive analysis of all observations of Cyg X-1 by the Compton Gamma Ray Observatory Burst and Transient Source Experiment (BATSE; 20-300 keV) and by the Rossi X-Ray Timing Explorer all-sky monitor (ASM; 1.5-12 keV) until 2002 June, including approximately 1200 days of simultaneous data. We find a number of correlations between fluxes and hardnesses in different energy bands. In the hard (low) spectral state, there is a negative correlation between the ASM 1.5-12 keV flux and the hardness at any energy. In the soft (high) spectral state, the ASM flux is positively correlated with the ASM hardness but uncorrelated with the BATSE hardness. In both spectral states, the BATSE hardness correlates with the flux above 100 keV, while it shows no correlation with the 20-100 keV flux. At the same time, there is clear correlation between the BATSE fluxes below and above 100 keV. In the hard state, most of the variability can be explained by softening the overall spectrum with a pivot at approximately 50 keV. There is also another, independent variability pattern of lower amplitude where the spectral shape does not change when the luminosity changes. In the soft state, the variability is mostly caused by a variable hard (Comptonized) spectral component of a constant shape superposed on a constant soft blackbody component. These variability patterns are in agreement with the dependencies of the rms variability on the photon energy in the two states. We also study in detail recent soft states from late 2000 until 2002. The last of them has lasted thus far for more than 200 days. Their spectra are generally harder in the 1.5-5 keV band and similar or softer in the 3-12 keV band than the spectra of the 1996 soft state, whereas the rms variability is stronger in all the ASM bands. On the other hand, the 1994 soft state transition observed by BATSE appears very similar to the 1996 one. We interpret the variability patterns in terms of theoretical Comptonization models. In the hard state, the variability appears to be driven mostly by changing flux in seed photons Comptonized in a hot thermal plasma cloud with an approximately constant power supply. In the soft state, the variability is consistent with flares of hybrid, thermal/nonthermal, plasma with variable power above a stable cold disk. The spectral and timing differences between the 1996 and 2000-2002 soft states are explained by a decrease of the color disk temperature. Also, on the basis of broadband pointed observations simultaneous with those of the ASM and BATSE, we find the intrinsic bolometric luminosity increases by a factor of approximately 3-4 from the hard state to the soft one, which supports models of the state transition based on a change of the accretion rate.

Zdziarski, Andrzej A.↗
DOE OSTI2025

An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds

The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – with no fitting parameters – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. Further, this activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Toward Rational Design of Supported Vanadia Catalysts of Lignin Conversion to Phenol

In sustainable chemical engineering, catalytic upgrading of lignocellulosic biomass has recently gained attention for producing renewable platform chemicals. To achieve maximal biomass utilization, upgrading the underutilized lignin components is essential. Among various catalysts for lignin upgrading, supported vanadia (V2O5) catalysts are promising because of their cost-effectiveness and tunability of either dopant metals or catalyst supports. Here, computational studies are conducted to derive rational design guidelines of supported V2O5 catalysts for accomplishing the high catalytic activity of lignin upgrading to phenol, a key compound for producing bioplastics and biofuel blendstocks. Guaiacol was used as the model compound since it comprises the highest portion of depolymerized lignin. Computational mechanistic studies for the catalytic guaiacol conversion to phenol were performed for the V2O5 catalysts on Titania (TiO2) and silica (SiO2) to explain higher experimental phenol yields on V2O5/SiO2 than V2O5/TiO2. The hydrogen migration from the methoxy group to the aryl ring was identified as a rate-determining step, and the overall activation energies on the two catalysts were compared. A structural analysis was carried out for the catalysts and rate-determining transition states to gain further insights from mechanistic studies. It was concluded that the tilt angle of the aryl group in the hydrogen migration transition state is a key descriptor determining the catalytic activity of phenol formation. These features correlate well with activation energies and experimental phenol yields, indicating that they provide design guidelines for supported metal catalysts for lignin upgrading before experiments.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2022

Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks

Energy-related descriptors in machine learning are a promising strategy to predict adsorption properties of metal–organic frameworks (MOFs) in the low-pressure regime. Interactions between hosts and guests in these systems are typically expressed as a sum of dispersion and electrostatic potentials. The energy landscape of dispersion potentials plays a crucial role in defining Henry’s constants for simple probe molecules in MOFs. To incorporate more information about this energy landscape, we introduce the Gaussian-approximated Lennard-Jones (GALJ) potential, which fits pairwise Lennard-Jones potentials with multiple Gaussians by varying their heights and widths. The GALJ approach is capable of replicating information that can be obtained from the original LJ potentials and enables efficient development of Gaussian integral (GI) descriptors that account for spatial correlations in the dispersion energy environment. GI descriptors would be computationally inconvenient to compute using the usual direct evaluation of the dispersion potential energy surface. Here, we show that these new GI descriptors lead to improvement in ML predictions of Henry’s constants for a diverse set of adsorbates in MOFs compared to previous approaches to this task.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Laser-Induced Fluorescence Measurements of Energetic Ions in a 100-A LaB6 Hollow Cathode

Increasingly long-duration space missions require a better understanding of the failure mechanisms of hollow cathodes to enable prediction of lifetime. Energetic ions have been measured in the plume of hollow cathodes but the energies are higher than can be explained classically. One of the mechanisms that appears to be contributing to the ion heating is ion acoustic turbulence (IAT), which has been investigated with plasma probes recently at JPL. In this work the ion velocity distribution has been measured using laser-induced fluorescence (LIF) at several high-current operating conditions on the centerline of a 100 A class hollow cathode at JPL. A retarding potential analyzer was (RPA) was used to measure the ion energy profile in the far plume and a Langmuir probe was used to measure electron temperature and plasma potential fluctuations. RPA energies are shown to correlate with the values measured by LIF. The ion temperature is shown to increase with distance downstream of the cathode. A parametric study of the ion heating as a function of discharge current and cathode flow rate was performed. It was found that for increasing current the ion temperature evolution did not vary even though the wave IAT wave energy increased. The effect of flow rate was more pronounced, with higher values reducing both ion temperature and wave energy linearly. These results indicate that IAT is at least partially responsible for energetic ion production in the hollow cathode plume.

Dodson, Christopher A.↗
DOE OSTI2021

A simulation-based assessment of technologies to reduce heat emissions from buildings

Heat emissions from buildings are part of anthropogenic heat leading to urban overheating. This paper aims to assess how technologies (i.e., energy conservation measures - ECMs), used to decrease energy use, may also reduce heat emissions from buildings. This study employs the physics-based engine EnergyPlus to simulate the main components of heat emissions from buildings to ambient air: envelope, zone, and systems. Hourly simulations are run for IECC single- and multi-family reference models with three representative climates: Miami, Baltimore, and Chicago. The results show that the performance of ECMs varies among weather, seasons, and residential typologies. Particularly, some ECMs (i.e., cool coatings, heat pumps, additional insulation, energy-awareness occupants) show a strong decrease in heat emissions, yet they are not always correlated with proportional decreases in energy use. When all ECMs are combined, the reductions are larger on heat emissions (89%) than on site energy (65%) from the base cases. During summer in Miami, the combination of ECMs shows a decrease in heat emissions from the building surface component of 80% during daytime, 92% for the HVAC component and a counterbalanced increase in the zone component of 88%, bringing to a daily decrease in total heat emissions. The main contributions of this study are quantifying how typical ECMs influence residential building heat emissions using EnergyPlus simulations and informing urban planners and stakeholders on prioritizing measures for mitigating urban overheating problems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Monochromatization interaction region optics design for direct s-channel Higgs production at FCC-ee

The FCC-ee offers the potential to measure the electron Yukawa coupling via direct s-channel Higgs production, e + e − → H , at a centre-of-mass (CM) energy of ∼125 GeV. This measurement is significantly facilitated if the CM energy spread of e + e − collisions can be reduced to a level comparable to the natural width of the Higgs boson, Γ H = 4.1 MeV, without substantial loss in luminosity. Achieving this reduction in collision-energy spread is possible through the “monochromatization” concept. The basic idea is to create opposite correlations between spatial position and energy deviation within the colliding beams, which can be accomplished in beam optics by introducing a nonzero dispersion function with opposite signs for the two beams at the interaction point. Since the first proposal in 2016, the implementation of monochromatization at the FCC-ee has been continuously improved, starting from preliminary parametric studies. In this paper, we present a detailed study of the interaction region optics design for this newly proposed collision mode, exploring different potential configurations and their implementation in the FCC-ee global lattice, along with beam dynamics simulations and performance evaluations including the impact of “beamstrahlung.”

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Active oscillatory associative memory

Traditionally, physical models of associative memory assume conditions of equilibrium. Here, we consider a prototypical oscillator model of associative memory and study how active noise sources that drive the system out of equilibrium, as well as nonlinearities in the interactions between the oscillators, affect the associative memory properties of the system. Our simulations show that pattern retrieval under active noise is more robust to the number of learned patterns and noise intensity than under passive noise. To understand this phenomenon, we analytically derive an effective energy correction due to the temporal correlations of active noise in the limit of short correlation decay time. We find that active noise deepens the energy wells corresponding to the patterns by strengthening the oscillator couplings, where the more nonlinear interactions are preferentially enhanced. Using replica theory, we demonstrate qualitative agreement between this effective picture and the retrieval simulations. Our work suggests that the nonlinearity in the oscillator couplings can improve memory under nonequilibrium conditions.

Chemistry↗
DOE OSTI2021

3-D Full-Band Monte Carlo Simulation of Hot-Electron Energy Distributions in Gate-All-Around Si Nanowire MOSFETs

The energy distributions of electrons in gate-all-around (GAA) Si MOSFETs are analyzed using full-band 3-D Monte Carlo (MC) simulations. Excellent agreement is obtained with experimental current–voltage characteristics. For these 24-nm gate length devices, the electron distribution features a smeared energy peak with an extended tail. This extension of the tail results primarily from the Coulomb scattering within the channel. A fraction of electrons that enter the drain retains their energy, resulting in an out-of-equilibrium distribution in the drain region. The simulated density and average energy of the hot electrons correlate well with experimentally observed device degradation. We propose that the interaction of high-energy electrons with hydrogen-passivated phosphorus dopant complexes within the drain may provide an additional pathway for interface-trap formation in these devices.

42 ENGINEERING↗
NASA NTRS1972

Response of convectively controlled burning to nonlinear disturbances.

A process where energy release rate is proportional to the square root of the Reynolds number of a burning particle or surface is used to demonstrate some distinctive dynamic properties of a disturbed convectively controlled burning process. The instantaneous energy release rates caused by assumed periodic flow field disturbances are numerically evaluated and examined. Correlation coefficients which express the energy released in-phase with the pressure disturbance are evaluated and analytical solutions for these coefficients are derived. The response of the process is shown to be highly sensitive to the harmonic distortion of the disturbance. For some disturbances the energy released in-phase with the pressure disturbance is an order of magnitude larger than that for linear (sinusoidal) disturbances. The results show that harmonic distortion increases the coupling between the burning process and the flow field. This amplifying effect of harmonic distortion is suppressed when a disturbance becomes steep-fronted; therefore, steepening can act to limit the equilibrium amplitudes in disturbed systems. Amplification is also suppressed when the velocity disturbance is phase shifted with respect to the pressure disturbance or when the process is exposed to a high steady velocity.

Heidmann, M. F.↗
NASA NTRS1975

Supersonic free turbulent mixing layers

A mean turbulent closure method with a length scale function is developed for predicting the reduced spreading rate in high Mach number, high Reynolds number free shear layers. The new feature of the method is the inclusion of effects of the pressure-dilation term which appears in the compressible form of the turbulence energy equation. The model indicates that the pressure-dilation correlation may act as a turbulence energy sink or source depending on whether the transverse gradients of mean Mach number and mean density have the same or opposite signs.

Oh, Y. H.↗
DOE OSTI2020

Electronic structure, magnetic properties, and exchange splitting of gadolinium intermetallics

Here, we report here the electronic structure calculations of the magnetic moment, magneto-crystalline anisotropy energy (MAE), and density of states (DOS) of Gd-metal, GdAl 2 , GdAl 3 , GdCo 2 , GdCo 3 , and GdCo 5 . From the DOS, the exchange splitting energy is derived to map ferrimagnetic to paramagnetic phase transition (Curie temperature, T C ). The employed theoretical method here is based on advanced density functional theory, specifically the linearized augmented plane wave method (LAPW) within the local spin density approximation (LSDA), including spin–orbit coupling (SOC) and Hubbard model parameter (U). DOS analysis of both Gd-Al and Gd-Co systems reveals a strong correlation between exchange splitting energy and T C . The Gd-Co system exhibits an enormous exchange splitting energy among Co-3d electrons, vastly overwhelming the vanishing Gd 5d exchange splitting. Finally, these findings suggest that exchange splitting of Co-3d electrons plays a key role in the ground state magnetism and magnetic transition temperatures in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Three-dimensional reconstruction of inertial confinement fusion hot-spot plasma from x-ray and nuclear diagnostics on OMEGA

Multidimensional effects degrade the neutron yield and the compressed areal density of laser-direct-drive inertial confinement fusion implosions of layered deuterium–tritium cryogenic targets on the OMEGA Laser System with respect to 1D radiation-hydrodynamic simulation predictions. A comprehensive physics-informed 3D reconstruction effort is under way to infer hot-spot and shell conditions at stagnation from four x-ray and seven neutron detectors distributed around the OMEGA target chamber. Neutron diagnostics, providing measurements of the neutron yield, hot-spot flow velocity, and apparent ion-temperature distribution, are used to infer the mode-1 perturbation at stagnation. The x-ray imagers record the shape of the hot-spot plasma to diagnose mode-1 and mode-2 perturbations. A deep-learning convolutional neural network trained on an extensive set of 3D radiation-hydrodynamic simulations is used to interpret the x-ray and nuclear measurements to infer the 3D profiles of the hot-spot plasma conditions and the amount of laser energy coupled to the hot-spot plasma. A 3D simulation database shows that larger mode-1 asymmetries are correlated with higher hot-spot flow velocities and reduced laser-energy coupling and neutron yield. Three-dimensional hot-spot reconstructions from x-ray measurements indicate that higher amounts of residual kinetic energy are correlated with higher measured hot-spot flow velocities, consistent with 3D simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2008

Vibration Response Models of a Stiffened Aluminum Plate Excited by a Shaker

Numerical models of structural-acoustic interactions are of interest to aircraft designers and the space program. This paper describes a comparison between two energy finite element codes, a statistical energy analysis code, a structural finite element code, and the experimentally measured response of a stiffened aluminum plate excited by a shaker. Different methods for modeling the stiffeners and the power input from the shaker are discussed. The results show that the energy codes (energy finite element and statistical energy analysis) accurately predicted the measured mean square velocity of the plate. In addition, predictions from an energy finite element code had the best spatial correlation with measured velocities. However, predictions from a considerably simpler, single subsystem, statistical energy analysis model also correlated well with the spatial velocity distribution. The results highlight a need for further work to understand the relationship between modeling assumptions and the prediction results.

Cabell, Randolph H.↗