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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Spheromaks and how plasmas may explain the ultra high energy cosmic ray mystery

In recent papers, we show how accretion disks around massive black holes could act as dynamos producing magnetic jets similar to the jets that create spheromaks in the laboratory. In this paper, we discuss how these magnetic astrophysical jets might naturally produce runaway ion beams accelerated to $10^{20}$ eV or more, finally ejected as ultra high energy cosmic rays (UHECRs) long regarded as one of the mysteries of astrophysics. The acceleration is mainly due to the drift cyclotron loss cone kinetic instability known from plasma research. Finally, experiments and simulations are suggested to verify the acceleration process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Evaluation of Nanaerobic Digestion as a Mechanism to Explain Surplus Methane Production in Animal Rumina and Engineered Digesters

Nanaerobes are a newly described class of microorganisms that use a unique cytochrome bd oxidase to achieve nanaerobic respiration at <2 μM dissolved oxygen (~1% of atmospheric oxygen) but are not viable above this value due to the lack of other terminal oxidases. Although sharing an overlapping ecological niche with methanogenic archaea, the role of nanaerobes in methanogenic systems has not been studied so far. To explore their occurrence and significance, we re-analyzed published meta-omic datasets from animal rumina and waste-to-energy digesters, including conventional anaerobic digesters and anaerobic digesters with ultra-low oxygenation. Results show that animal rumina share broad similarities in the microbial community and system performance with oxygenated digesters, rather than with conventional anaerobic digesters, implying that trace levels of oxygen drive the efficient digestion in ruminants. The rumen system serves as an ideal model for the newly named nanaerobic digestion, as it relies on the synergistic co-occurrence of nanaerobes and methanogens for methane yield enhancement. The most abundant ruminal bacterial family Prevotellaceae contains many nanaerobes, which perform not only anaerobic fermentation but also nanaerobic respiration using cytochrome bd oxidase. These nanaerobes generally accompany hydrogenotrophic methanogens to constitute a thermodynamically and physiologically consistent framework for efficient methane generation. Our findings provide new insights into ruminal methane emissions and strategies to enhance methane generation from biomass.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Heterogeneity in Local Chemical Bonding Explains Spectral Broadening in Quantum Dots with Cu Impurities

Quantum dots (QDs) with optically active Cu impurities have been proposed as heavy-metal-free alternatives to Cd and Pb chalcogenides. However, the origin of their unusual optical properties is not well understood. In particular, spectral broadening is an issue for their use in high-color-purity light-emitting diodes and reabsorption-free solar windows. In this paper, we show with density functional theory calculations that chemical bonding variations have a major effect on the optical properties of Cu-doped ZnSe QDs. The Cu–Se coordination sphere is highly covalent and therefore sensitive to local variations in electrostatics and bond geometry. Correspondingly, changes in the Cu impurity environment lead to large shifts in their ground-state energy, which causes spectral broadening when multiple Cu impurity bonding environments coexist as subensembles with distinct absorption and emission energies. We conclude that while electron–phonon coupling is stronger for these systems than for typical II–VI QDs, spectral broadening predominantly occurs because of the inhomogeneous spatial distribution of Cu impurities. This is in agreement with a study that has shown narrow (~60 meV) single-particle emission linewidths for Cu x In 2–x Se y S 2–y or “CIS” QDs, which also emit through Cu impurities. Therefore, we predict that narrow ensemble emission in photonic devices can be achieved if heterogeneity is controlled.

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

Unconventional Error Cancellation Explains the Success of Hartree–Fock Density Functional Theory for Barrier Heights

Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally efficient semilocal approximations for the exchange-correlation energy. The accuracy of a semilocal density functional approximation is strongly boosted for reaction barrier heights by evaluating that approximation non-self-consistently on Hartree–Fock electron densities, which has been known for ~30 years. Here, the conventional explanation is that the Hartree–Fock theory yields the more accurate density. This work presents a benchmark Kohn–Sham inversion of accurate coupled-cluster densities for the reaction H 2 + F → HHF → H + HF and finds a strong, understandable cancellation between positive (excessively overcorrected) density-driven and large negative functional-driven errors (expected from stretched radical bonds in the transition state) within this Hartree–Fock density functional theory. This confirms earlier conclusions (Kaplan, A. D., et al. J. Chem. Theory Comput. 2023, 19, 532–543) based on 76 barrier heights and three less reliable, but less expensive, fully nonlocal density functional proxies for the exact density.

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

Machine Learning-Accelerated First-Principles Molecular Dynamics Explains Anomalous Lattice Thermal Expansion in BaZr 0.78 Y 0.22 O 3-δ

Fuel cells are a vital clean energy technology that converts chemical energy directly into electricity with high efficiency, making them a cornerstone of a sustainable energy future. Herein we investigate the thermal and chemical lattice expansion behavior of hydrated BaZr 0.78 Y 0.22 O 3-δ using machine learning-accelerated ab initio molecular dynamics simulations. Here, our results reproduce the experimentally observed non-monotonic and anomalous temperature dependence of lattice expansion, which we attribute to the competing effects of thermal expansion and dehydration—two mechanisms that influence the lattice expansion in opposite directions. The importance of this work lies in its detailed demonstration of how advanced computational techniques can accurately capture complex environmental effects, providing a valuable framework for modeling similar phenomena in a variety of material systems and applications.

Proton conducting fuel cell↗
DOE OSTI2019

Dehydration Rather Than HF Capture Explains Performance Improvements of Li-Ion Cells by Ceramic Nanoparticles

Instability of nickel-rich layered oxides at high voltages is an impediment to their wider use in Li-ion batteries. HF generated via LiPF 6 hydrolysis accelerates corrosion, further destabilizing the material. Ceramic particles are believed to interfere with this corrosion by scavenging HF. Furthermore, we show that the likely mechanism is, in fact, disruption of the hydrolytic cycle due to adsorption of water on ceramic particles, of which MgO performed the best. We suggest that hydrolysis prevention rather than post factum remediation of hydrolytic damage makes a more efficient strategy for protection of the high-voltage cathodes.

25 ENERGY STORAGE↗
DOE OSTI2018

Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO 3

Experimental results have shown promising catalytic activity for the oxygen evolution reaction (OER) on the perovskite-type material CaMnO 3 . Through density functional theory investigations, we study the OER mechanism on CaMnO 3 , on the basis of a thermodynamic stability approach. Our results reveal that the formation of Mn vacancies caused by the solubility of Mn enhances lattice oxygen activity, which then reduces the energy of the adsorbate *OOH and therefore loosens the lower overpotential limit predicted from the “scaling relationship”. This effect suggests that, by doping manganite oxides with soluble elements, we could enhance their OER catalytic activities due to the high surface lattice oxygen activity induced by surface metal ion vacancies.

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

Halogen Redox Shuttle Explains Voltage-Induced Halide Redistribution in Mixed-Halide Perovskite Devices

Voltage-induced halide segregation greatly limits the optoelectronic applications of mixed-halide perovskite devices, but a mechanistic explanation behind this phenomenon remains unclear. In this work, we use electron microscopy and elemental mapping to directly measure the halide redistribution in mixed-halide perovskite solar cells with quasi-ion-impermeable contact layers under different bias polarities to find iodide and bromide accumulation at the cathode and anode, respectively. This is consistent with a mechanism based on preferential iodide oxidation at the anode, leading to unbalanced I$^{+}_{i}$, I$^{-}_{X}$, and Br$^{-}_{X}$ fluxes. Importantly, switching the anode from "inert" Au to "active" Ag prevents segregation because Ag oxidation precludes the oxidation of lattice iodide, which suggests employing redox-active additives as a general strategy to suppress halide segregation. Finally, these results show that halide perovskite devices operate as solid-state electrochemical cells when threshold voltages are exceeded, providing fresh insight to understand the impacts of voltage bias on halide perovskite devices.

14 SOLAR ENERGY↗