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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Probing ferroelectricity by x-ray absorption spectroscopy in molecular crystals

We carry out x-ray absorption spectroscopy experiment at the oxygen $K$ edge in croconic acid (C 5 H 2 O 5 ) crystal as a prototype of ferroelectric organic molecular solid, whose electric polarization is generated by proton transfer. The experimental spectrum is well reproduced by the electron-hole excitation theory simulations from configuration generated by ab initio molecular dynamics simulation. When inversion symmetry is broken in the ferroelectric state, the hydrogen bonding environment on the two bonded molecules become inequivalent. Such a difference is sensitively probed by the bound excitation in the pre-edge, which is strongly localized on the excited molecules. Our analysis shows that a satellite peak in the pre-edge will emerge at higher excitation energy, which serves as a clear signature of ferroelectricity in the material.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Ion acoustic waves in the solar wind

Plasma wave measurements on the Helios 1 and 2 spacecraft have revealed the occurrence of electric field turbulence in the solar wind at frequencies between the electron and ion plasma frequencies. Wavelength measurements with the Imp 6 spacecraft now provide strong evidence that these waves are shortwavelength ion acoustic waves which are Doppler-shifted upward in frequency by the motion of the solar wind. Comparison of the Helios results with measurements from the earth-orbiting Imp 6 and 8 spacecraft shows that the ion acoustic wave turbulence detected in interplanetary space has characteristics essentially identical to those of bursts of electrostatic turbulence generated by protons streaming into the solar wind from the earth's bow shock. In a few cases, enhanced ion acoustic wave intensities have been observed in direct association with abrupt increases in the anisotropy of the solar wind electron distribution. This relationship strongly suggests that the ion acoustic waves detected by Helios far from the earth are produced by an electron heat flux instability, as was suggested by Forslund. Possible related mechanisms which could explain the generation of ion acoustic waves by protons streaming into the solar wind from the earth's bow shock are also considered.

Gurnett, D. A.↗
NASA NTRS1984

The Single Event Upset (SEU) response to 590 MeV protons

The presence of high-energy protons in cosmic rays, solar flares, and trapped radiation belts around Jupiter poses a threat to the Galileo project. Results of a test of 10 device types (including 1K RAM, 4-bit microP sequencer, 4-bit slice, 9-bit data register, 4-bit shift register, octal flip-flop, and 4-bit counter) exposed to 590 MeV protons at the Swiss Institute of Nuclear Research are presented to clarify the picture of SEU response to the high-energy proton environment of Jupiter. It is concluded that the data obtained should remove the concern that nuclear reaction products generated by protons external to the device can cause significant alteration in the device SEU response. The data also show only modest increases in SEU cross section as proton energies are increased up to the upper limits of energy for both the terrestrial and Jovian trapped proton belts.

Nichols, D. K.↗
NASA NTRS2001

Accuracy for detection of simulated lesions: comparison of fluid-attenuated inversion-recovery, proton density--weighted, and T2-weighted synthetic brain MR imaging

OBJECTIVE: The objective of our study was to determine the effects of MR sequence (fluid-attenuated inversion-recovery [FLAIR], proton density--weighted, and T2-weighted) and of lesion location on sensitivity and specificity of lesion detection. MATERIALS AND METHODS: We generated FLAIR, proton density-weighted, and T2-weighted brain images with 3-mm lesions using published parameters for acute multiple sclerosis plaques. Each image contained from zero to five lesions that were distributed among cortical-subcortical, periventricular, and deep white matter regions; on either side; and anterior or posterior in position. We presented images of 540 lesions, distributed among 2592 image regions, to six neuroradiologists. We constructed a contingency table for image regions with lesions and another for image regions without lesions (normal). Each table included the following: the reviewer's number (1--6); the MR sequence; the side, position, and region of the lesion; and the reviewer's response (lesion present or absent [normal]). We performed chi-square and log-linear analyses. RESULTS: The FLAIR sequence yielded the highest true-positive rates (p < 0.001) and the highest true-negative rates (p < 0.001). Regions also differed in reviewers' true-positive rates (p < 0.001) and true-negative rates (p = 0.002). The true-positive rate model generated by log-linear analysis contained an additional sequence-location interaction. The true-negative rate model generated by log-linear analysis confirmed these associations, but no higher order interactions were added. CONCLUSION: We developed software with which we can generate brain images of a wide range of pulse sequences and that allows us to specify the location, size, shape, and intrinsic characteristics of simulated lesions. We found that the use of FLAIR sequences increases detection accuracy for cortical-subcortical and periventricular lesions over that associated with proton density- and T2-weighted sequences.

NASA Discipline Neuroscience↗
DOE OSTI2020

Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires

Designing molecular platforms for controlling proton and electron movement in artificial photosynthetic systems is crucial to efficient catalysis and solar energy conversion. The transfer of both protons and electrons during a reaction is known as proton-coupled electron transfer (PCET) and is used by nature in myriad ways to provide low overpotential pathways for redox reactions and redox leveling, as well as to generate bioenergetic proton currents. Herein, we describe theoretical and electrochemical studies of a series of bioinspired benzimidazole-phenol (BIP) derivatives and a series of dibenzimidazole-phenol (BI 2 P) analogs with each series bearing the same set of terminal proton-accepting (TPA) groups. The set of TPAs spans more than 6 pK a units. These compounds have been designed to explore the role of the bridging benzimidazole(s) in a one-electron oxidation process coupled to intramolecular proton translocation across either two (the BIP series) or three (the BI 2 P series) acid/base sites. These molecular constructs feature an electrochemically active phenol connected to the TPA group through a benzimidazole-based bridge, which together with the phenol and TPA group form a covalent framework supporting a Grotthuss-type hydrogen-bonded network. Infrared spectroelectrochemistry demonstrates that upon oxidation of the phenol, protons translocate across this well-defined hydrogen-bonded network to a TPA group. The experimental data show the benzimidazole bridges are non-innocent participants in the PCET process in that the addition of each benzimidazole unit lowers the redox potential of the phenoxyl radical/phenol couple by 60 mV, regardless of the nature of the TPA group. Using a series of hypothetical thermodynamic steps, density functional theory calculations correctly predicted the dependence of the redox potential of the phenoxyl radical/phenol couple on the nature of the final protonated species and provided insight into the thermodynamic role of dibenzimidazole units in the PCET process. This information is crucial for developing molecular “dry proton wires” with these moieties, which can transfer protons via a Grotthuss-type mechanism over long distances without the intervention of water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Extreme Heating of Minor Ions in Imbalanced Solar-wind Turbulence

Minor ions in the solar corona are heated to extreme temperatures, far in excess of those of the electrons and protons that comprise the bulk of the plasma. These highly nonthermal distributions make minor ions sensitive probes of the collisionless processes that heat the corona and power the solar wind. The recent discovery of the "helicity barrier" offers a mechanism in which imbalanced Alfvénic turbulence in low-β plasmas preferentially heats protons over electrons, generating high-frequency, proton-cyclotron-resonant fluctuations. We use the hybrid-kinetic particle-in-cell code Pegasus++ to drive imbalanced Alfvénic turbulence in a 3D low-β plasma with additional passive ion species, He 2+ and O 5+ . A helicity barrier naturally develops, followed by clear phase-space signatures of oblique proton-cyclotron-wave heating and Landau-resonant heating from the imbalanced Alfvénic fluctuations. The former results in characteristically arced ion velocity distribution functions, whose non-bi-Maxwellian features are shown by linear ALPS calculations to be critical to the heating process. Additional features include a steep transition-range electromagnetic spectrum, proton-cyclotron waves propagating in the direction of the imbalance, significantly enhanced proton-to-electron heating ratios, ion temperatures that are considerably more perpendicular with respect to magnetic field, and extreme heating of heavier species in a manner consistent with mass scalings inferred from spacecraft measurements. None of these features are realized in an otherwise equivalent simulation of balanced turbulence. If seen simultaneously in the fast solar wind, these signatures of the helicity barrier would testify to the necessity of incorporating turbulence imbalance in a complete theory for the evolution of the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Gravitational Form Factors of the Proton from Lattice QCD

The gravitational form factors (GFFs) of a hadron encode fundamental aspects of its structure, including its shape and size as defined from, e.g., its energy density. This Letter presents a determination of the flavor decomposition of the GFFs of the proton from lattice QCD, in the kinematic region 0 ≤−𝑡 ≤2 GeV 2 . The decomposition into up-, down-, strange-quark, and gluon contributions provides first-principles constraints on the role of each constituent in generating key proton structure observables, such as its mechanical radius, mass radius, and 𝐷 term.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1992

Funnel-shaped, low-frequency equatorial waves

Funnel-shaped, low-frequency radiation, as observed in frequency time spectrograms, is frequently found at the earth's magnetic equator which extends from the proton-cyclotron frequency up to the lower hybrid frequency. Ray-tracing calculations can qualitatively reproduce the observed frequency-time characteristics of these emissions if the waves are propagating in the fast magnetosonic mode starting with wave normal angles of about 88 deg at the magnetic equator. The funnel-shaped emissions are consistent with generation by protons with a ring-type velocity space distribution. A ring-shaped region of positive slope in the velocity space density distribution of protons is observed near the Alfven velocity, indicating that the ring protons strongly interact with the waves. Ray-tracing calculations show that for similar equatorial wave normal angles lower-frequency fast magnetosonic waves are more closely confined to the magnetic equator than higher-frequency fast magnetosonic waves. For waves refracted back toward the equator at similar magnetic latitudes, the lower-frequency waves experience stronger damping in the vicinity of the equator than higher-frequency waves. Also, wave growth is restricted to higher frequencies at larger magnetic latitudes. Wave damping at the equator and wave growth off the equator favors equatorial wave normal angle distributions which lead to the funnel-shaped frequency time characteristic.

Boardsen, S. A.↗
DOE OSTI2020

Platform development for dE/dx measurements on short-pulse laser facilities

We illustrate generating benchmark data on charged-particle stopping power in dense plasma is a challenge, motivating new experimental platforms for facilities such as short-pulse lasers. We report on several experiments that aimed to develop a platform for high-precision stopping power measurements at OMEGA EP, specifically developing target-normal sheath acceleration (TNSA) sources, proton isochoric heating, and radiatively heated foams. Integrated experiments were performed to measure stopping power, but several phenomena have been identified that would need to be mitigated for a stopping-power measurement, including irreproducibility of the TNSA sources, spurious electromagnetic fields around proton-heated targets, and cross-talk between the source and subject targets. This work provides a basis for potential future work towards mitigating these problems and performing stopping-power measurements, and is also valuable data for general understanding of TNSA and proton isochoric heating experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Creation and characterization of warm dense matter isochorically heated by an intense laser-driven proton beam to temperatures exceeding 100 eV

The warm dense matter (WDM) is an exotic state of matter encountered in inertial confinement implosions for fusion energy, as well as the interiors of giant planets like Jupiter, brown dwarfs, the atmospheres of white dwarfs, neutron star crusts, and newly discovered exo-planets. One efficient way to create WDM is to use protons accelerated by a high-intensity short-pulse laser to isochorically heat dense samples to WDM states. Despite its importance, direct temperature measurements within WDM targets are scarce. This study utilizes an intense proton beam generated by the kilojoule EP laser further focused and guided by a curved foil and cone structure to efficiently heat a thin copper sample. A high-resolution streaked spectrometer tuned to copper K α fluorescence lines provided bulk temperature measurements every ~2 ps, revealing temperatures exceeding 100 eV in under 50 ps. Particle-in-cell simulations of proton transport and energy deposition closely matched the observed heating dynamics, including transverse temperature gradients revealed by the broadening of K α lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A Carborane-Derived Proton-Coupled Electron Transfer Reagent

Reagents capable of concerted proton–electron transfer (CPET) reactions can access reaction pathways with lower reaction barriers compared to stepwise pathways involving electron transfer (ET) and proton transfer (PT). To realize reductive multielectron/proton transformations involving CPET, one approach that has shown recent promise involves coupling a cobaltocene ET site with a protonated arylamine Brønsted acid PT site. This strategy colocalizes the electron/proton in a matter compatible with a CPET step and net reductive electrocatalysis. To probe the generality of such an approach a class of C,C'-diaryl-ocarboranes is herein explored as a conceptual substitute for the cobaltocene subunit, with an arylamine linkage still serving as a colocalized Brønsted base suitable for protonation. The featured ocarborane (PhCbPh N ) can be reduced and protonated to generate an N–H bond with a weak effective bond dissociation free energy (BDFE eff ) of 31 kcal/mol, estimated with measured thermodynamic data. This N–H bond is among the lowest measured element–H bonds for analyzed nonmetal compounds. Distinct solid-state crystal structures of the one- and two-electron reduced forms of diaryl-o-carboranes are disclosed to gain insight into their well-behaved redox characteristics. The singly reduced, protonated form of the diaryl-o-carborane can mediate multi-ET/PT reductions of azoarenes, diphenylfumarate, and nitrotoluene. In contrast to the aforementioned cobaltocene system, available mechanistic data disclosed herein support these reactions occurring by a rate-limiting ET step and not a CPET step. A relevant hydrogen evolution reaction (HER) reaction was also studied, with data pointing to a PT/ ET/PT mechanism, where the reduced carborane core is itself highly stable to protonation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Laser-driven x-ray and proton micro-source and application to simultaneous single-shot bi-modal radiographic imaging

Radiographic imaging with x-rays and protons is an omnipresent tool in basic research and applications in industry, material science and medical diagnostics. The information contained in both modalities can often be valuable in principle, but difficult to access simultaneously. Laser-driven solid-density plasma-sources deliver both kinds of radiation, but mostly single modalities have been explored for applications. Their potential for bi-modal radiographic imaging has never been fully realized, due to problems in generating appropriate sources and separating image modalities. Here, we report on the generation of proton and x-ray micro-sources in laser-plasma interactions of the focused Texas Petawatt laser with solid-density, micrometer-sized tungsten needles. We apply them for bi-modal radiographic imaging of biological and technological objects in a single laser shot. Thereby, advantages of laser-driven sources could be enriched beyond their small footprint by embracing their additional unique properties, including the spectral bandwidth, small source size and multi-mode emission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Layer-structured triple-conducting electrocatalyst for water-splitting in protonic ceramic electrolysis cells: Conductivities vs. activity

Electron, proton and oxygen-triple-conducting materials are becoming the dominant steam electrode candidate to break the rate limit on the water-splitting reaction that throttles the performance of protonic ceramic electrolysis cells (PCECs). In this study, based on Pr 2 NiO 4+δ Ruddlesden-Popper phase, we manipulate these conductivities by Pr-site Ba substitution to probe the correlation of each conductivity with the kinetics of the elementary reaction steps. It is found that the proton conductivity is vital to sustain an extended active surface area for faster adsorption of reactants and desorption of products. The effect of oxygen conductivity is surprisingly found insignificant in the water-splitting reaction. On the contrary, surface oxygen removal is discovered as the most rate-limiting process. The electronic conductivity is not a direct limiting factor. However, an electron transfer process between the current collector and the electrode junction could introduce extra resistance that is perceptible at a high operating temperature range. The best water-splitting activity is obtained on a proton conductivity/oxygen surface desorption capability well-balanced sample after Ba substitution. As a result, a water-splitting reaction resistance of 0.022 Ωcm 2 , a current density of 1.96 A/cm 2 at 700 °C is achieved on Pr 1.7 Ba 0.3 NiO 4+δ , one of the best performances for PCECs.

25 ENERGY STORAGE↗
DOE OSTI2026

Resilience of High-Efficiency CdSeTe:As and CdSeTe:Cu Solar Cells to Proton Irradiation

Power generation in space is currently dominated by expensive III-V multi-junction photovoltaic (PV) devices and cheap crystalline silicon (c-Si) PV devices. Both of these technologies degrade rapidly in proton-radiation-rich space environments, such as the Van Allen belt. The present study of cadmium selenide telluride- (CdSeTe-) based PV devices exposed to 150-to-1500 keV proton irradiation with fluences up to 9 x 1013 cm-2 reveal a more radiation-hard alternative to III-V and c-Si PV technologies. We report on measurement and analysis of current density vs voltage (JV), external quantum efficiency (EQE), external radiative efficiency, and capacitance vs voltage (CV) characteristics. JV characteristics of As-doped CdSeTe devices show 80% remaining power conversion efficiency (PCE) relative to unexposed controls when exposed to 650 keV protons at a fluence of 1012 cm-2. Under these same irradiation conditions, Cu-doped CdSeTe devices demonstrate an even better 95% PCE retention compared with unirradiated control devices. Evidence of radiation-induced absorber p-type doping compensation is observed in the glass-side EQE at 0 V and CV characteristics of most of the irradiated CdSeTe:As devices, but clear compensation is evident only for the most heavily irradiated CdSeTe:Cu devices. Elevated blue-green photocurrent in the film-side 0 V EQE suggests a buried junction in the most heavily irradiated CdSeTe:As devices. Although CdSeTe:Cu devices are the more resilient of the CdSeTe structures, both CdSeTe-based technologies are radiation-hard when compared to c-Si and III-V multi-junction PV.

14 SOLAR ENERGY↗
DOE OSTI2023

Enhancing durability of polymer electrolyte membrane using cation size selective agents

Radical species generated during proton exchange membrane fuel cell operation considerably limit the achievable durability, particularly for heavy-duty vehicle applications. A promising solution to the problem is the incorporation of radical scavenger additives such as cerium which mitigates chemical attacks on the membrane. However, these additives migrate during fuel cell operation causing a loss in durability and performance due to detrimental interaction with various components of the fuel cell. Here, we study cation size selective agents as a means to immobilize cerium within perfluorosulfonic acid (PFSA) membranes. We synthesized an organometallic complex of cerium with 15-Crown-5 and investigated the effectiveness of this complex to immobilize cerium. Over 300% increase in cerium retention and an 80% increase in chemical durability were observed owing to the stabilization effect of crown ethers on cerium. Migration under a potential gradient can be eliminated while the complex also contributes to the enhancement in cerium radical scavenging activity. In conclusion, current challenges with the proposed solution are highlighted and future work is discussed.

25 ENERGY STORAGE↗
DOE OSTI2025

Hydrolysis Reaction Pathways of Thorium Oxide Nanoclusters

Density functional theory benchmarked by correlated molecular orbital theory is used to develop a fundamental and predictive understanding of the interaction of thorium oxide nanoclusters with gas phase water to provide insight into nuclear-waste storage, production of thorium nuclear reactor fuels, and reprocessing of spent fuel. The structures of Th n O 2n (n = 3 – 6) clusters and their interactions with water have been studied at the B3LYP, MP2, and CCSD(T) levels. Hydrolysis is initiated by the formation of Lewis acid-base adducts, with relative H 2 O binding energies (physisorption) ranging from −15 kcal/mol to −22 kcal/mol. The initial H 2 O physisorption energy is ca. −21 kcal/mol regardless of the cluster size and is consistent with the experimentally obtained initial adsorption energy on a thorium dioxide surface. The physisorption enthalpies for additional water molecules can be affected by the presence of terminal groups OH groups generated by proton transfer to a Th-O near the site of adsorption. The hydrolysis products (chemisorption) form either bridging or terminal hydroxides. More exothermic hydrolysis steps were predicted for the formation of terminal hydroxides as compared to the formation of bridging hydroxides. Here, the calculated transition state barriers for transfer of protons from bound water complexes to form the chemisorption products are very low. Overall, water readily reacts with thorium oxide clusters preferring hydroxide products over hydrated complexes. First and second order fits were predicted for the combined physisorption and chemisorption energies for the hydrolysis of thorium oxide clusters. Finally, ionization energies and electron affinities were calculated as were HOMO-LUMO gaps to provide additional insights into the properties of the thorium oxide and hydroxide clusters.

Adsorption↗
DOE OSTI2020

Zr 6 O 8 Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000

Zirconium-based metal–organic frameworks (Zr-MOFs) have been increasingly studied over the past two decades as heterogeneous catalysts due to their synthetic tunability, well-defined nature, and chemical stability. In contrast to traditional zirconia-based heterogeneous catalysts, the community has assumed that Zr-MOFs are inert catalyst supports that do not participate directly in hydrocarbon transformations, such as olefin hydrogenation and isomerization. Here, we report that the Zr-MOF NU-1000 is capable of catalyzing olefin hydrogenation and isomerization, without any postsynthetic modifications, under a hydrogen atmosphere. We probe H 2 activation over the nodes of NU-1000 via spectroscopic and computational techniques revealing that H 2 dissociation can occur heterolytically across coordinatively unsaturated Zr sites and proximal hydroxide and μ3-oxo ligands. These results, along with catalytic experiments, suggest that H 2 activation results in node-supported zirconium hydrides capable of the hydrogenation and isomerization of 1-butene. When examining rate dependence on the partial pressure of H 2 , we observe first-order dependence for hydrogenation and half-order dependence for isomerization. Half-order H 2 rate dependence is consistent with a mechanism where both fragments of cleaved H 2 are active for 1-butene isomerization, suggesting that heterolytic cleavage generates acidic protons resulting in parallel, acid-, and hydride-catalyzed isomerization pathways. In conclusion, this work shows that Zr-MOFs have more diverse reactivity than the current literature may suggest and opens possibilities for ways in which Zr-MOFs can be used as heterogeneous catalysts and supports.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An Electrochemical Hydrogen-Looping System for Low-Cost CO 2 Capture from Seawater

Carbon dioxide (CO 2 ) capture from seawater is a viable, long-term solution for addressing legacy carbon pollution on the planet. However, significant challenges to widespread applicability exist in terms of efficiency, cost, and scalability. In this work, we have developed an electrochemical hydrogen-looping (EHL) system that capitalizes on the generation of proton and OH – from seawater. A CO 2 capture efficiency as high as 91% is achieved for our EHL flow cell. We have demonstrated that the electrochemical hydrogen-looping flow cell can remove CO 2 from simulated seawater at a record low electric energy consumption of 660 kWh ton –1 CO 2 , which is a significant reduction of 56% compared with the currently used bipolar membrane electrodialysis technology. In conclusion, the electrochemical hydrogen-looping flow cell with its much lower energy consumption provides an economical approach for direct removal of CO 2 from seawater at practical scale.

Electrical energy↗