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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Electron–Ion Covariance Reveals Geometry-Resolved Inner-Shell Spectra in CS 2 Photodissociation

The chemical shifts of inner-shell atomic orbitals are highly sensitive to chemical bonding and molecular structure. In evolving systems, however, the spectra of distinct molecular species and geometries overlap, obscuring the underlying chemical dynamics. Here we demonstrate the use of electron–ion covariance analysis to combine the structural sensitivity of Coulomb explosion imaging with inner-shell spectroscopy, yielding geometry-specific spectra of transient and product species. We apply this approach to the excited state dynamics of CS 2 probed by ionization above the S 2p edge. Electron–ion covariance with time- and momentum-selected S + and S 2+ ions isolates distinct S 2p photoelectron spectra for ground-state CS 2 , bent photoexcited CS 2 , the CS photoproduct, and bare atomic sulfur ─ species whose spectra overlap strongly in the channel-averaged measurement. Clear chemical shifts are observed in the covariance photoelectron spectrum for each of these species, all of which are consistent with high-level calculations. Here, by extracting the atomic S contribution to the photoelectron spectrum in a finely time-resolved manner we can disentangle this contribution to the overall time-resolved photoelectron spectrum as the photodissociation proceeds. These results demonstrate the promise of electron–ion covariance as a general approach to geometry-resolved inner-shell spectroscopy, opening a route to tracking structural evolution through chemical shifts in complex photoexcited molecules.

Ionization↗
DOE OSTI2026

Synthesis and Evaluation of Cu@ZnO Core@Shell Nanowires for Use in the Carbon Dioxide Thermal Reduction Reaction

Copper-based core@shell nanomaterials are of interest for the catalytic hydrogenation of carbon dioxide toward value-added products. In this context, we have developed a facile, microwave-based procedure for the reliable and reproducible synthesis of Cu@ZnO core@shell nanowires. A systematic assessment of the effect of rationally varying various reaction conditions on this protocol was completed in order to better evaluate the growth process of these core–shell motifs. We determined that among different reaction parameters, it was the critical role of reaction time which enabled the quantitatively reliable growth of external shells with tunable thicknesses of up to 20 nm. As a demonstration of the material’s practical viability, catalytic testing was subsequently performed for the reverse water–gas shift reaction (CO 2 + H 2 → CO + H 2 O), with the evolution of the process followed with in situ X-ray diffraction and X-ray absorption spectroscopy in order to probe structural changes and gauge stability. These tests found the catalysts to be effective at converting CO 2 to CO, with notable stability detected in the shell layer and no observed alloying between copper and zinc. Furthermore, our studies support the idea that the Cu–ZnO and CuO x –ZnO interfaces are essential for the effective activation of CO 2 and H 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Towards using bacterial microcompartments as a platform for spatial metabolic engineering in the industrially important and metabolically versatile Zymomonas mobilis

Advances in synthetic biology have enabled the incorporation of novel biochemical pathways for the production of high-value products into industrially important bacterial hosts. However, attempts to redirect metabolic fluxes towards desired products often lead to the buildup of toxic or undesirable intermediates or, more generally, unwanted metabolic cross-talk. The use of shells derived from self-assembling protein-based prokaryotic organelles, referred to as bacterial microcompartments (BMCs), as a scaffold for metabolic enzymes represents a sophisticated approach that can both insulate and integrate the incorporation of challenging metabolic pathways into industrially important bacterial hosts. Here we took a synthetic biology approach and introduced the model shell system derived from the myxobacterium Haliangium ochraceum (HO shell) into the industrially relevant organism Zymomonas mobilis with the aim of constructing a BMC-based spatial scaffolding platform. SDS-PAGE, transmission electron microscopy, and dynamic light scattering analyses collectively demonstrated the ability to express and purify empty capped and uncapped HO shells from Z. mobilis . As a proof of concept to internally load or externally decorate the shell surface with enzyme cargo, we have successfully targeted fluorophores to the surfaces of the BMC shells. Overall, our results provide the foundation for incorporating enzymes and constructing BMCs with synthetic biochemical pathways for the future production of high-value products in Z. mobilis .

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1990

ART/Ada and CLIPS/Ada

Although they have reached a point of commercial viability, expert systems were originally developed in artificial intelligence (AI) research environments. Many of the available tools still work best in such environments. These environments typically utilize special hardware such as LISP machines and relatively unfamiliar languages such as LISP or Prolog. Space Station applications will require deep integration of expert system technology with applications developed in conventional languages, specifically Ada. The ability to apply automation to Space Station functions could be greatly enhanced by widespread availability of state-of-the-art expert system tools based on Ada. Although there have been some efforts to examine the use of Ada for AI applications, there are few, if any, existing products which provide state-of-the-art AI capabilities in an Ada tool. The goal of the ART/Ada Design Project is to conduct research into the implementation in Ada of state-of-the-art hybrid expert systems building tools (ESBT's). This project takes the following approach: using the existing design of the ART-IM ESBT as a starting point, analyze the impact of the Ada language and Ada development methodologies on that design; redesign the system in Ada; and analyze its performance. The research project will attempt to achieve a comprehensive understanding of the potential for embedding expert systems in Ada systems for eventual application in future Space Station Freedom projects. During Phase 1 of the project, initial requirements analysis, design, and implementation of the kernel subset of ART-IM functionality was completed. During Phase 2, the effort has been focused on the implementation and performance analysis of several versions with increasing functionality. Since production quality ART/Ada tools will not be available for a considerable time, and additional subtask of this project will be the completion of an Ada version of the CLIPS expert system shell developed by NASA. This tool will provide full syntactic compatibility with any eventual products of the ART/Ada design while allowing SSFP developers early access to this technology.

Culbert, Chris↗
DOE OSTI2020

Fracture Failure Analysis for MQXFA Magnet Aluminum Shells

The High-Luminosity LHC Accelerator Upgrade Project (HL-LHC AUP) is approaching the production phase of the US-contributed Q1 and Q3 Interaction Region Quadrupoles (MQXFA). The structures for the MQXFA prototypes were design and inspected by the US-LARP (LHC Accelerator Research Program), AUP developed criteria, which will be used for the pre-series structures. As the first two full-length prototypes with 4.2 m magnetic length, MQXFAP1 and MQXFAP2, were designed and assembled at Lawrence Berkeley National Laboratory (LBNL), and tested at Brookhaven National Laboratory (BNL). The end aluminum short shell of MQXFAP2 was fractured along the shell length during the test, and tests were stopped. Analytical and Finite Element analysis were performed in light of the graded procedure defined in the Structure Design Criteria to investigate the fracture failure for MQXFAP2. In this paper, we report the fracture analysis of the current shell design, including the elasto-plastic simulations with submodel technique, and calculations with Linear Elastic Fracture Mechanics (LEFM). Test material properties are also presented. The results of this analysis explain why the end shell of MQXFAP2 failed, and suggest fillets on the end shell notches to meet the margin specified in the Structural Design Criteria.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

The occurrence and impact of carbon-oxygen shell mergers in massive stars

In their final stages before undergoing a core-collapse supernova, massive stars may experience mergers between internal shells where carbon (C) and oxygen (O) are consumed as fuels for nuclear burning. This interaction, known as a C-O shell merger, can dramatically alter the internal structure of the star, leading to peculiar nucleosynthesis and potentially influencing the supernova explosion and the propagation of the subsequent supernova shock. Our understanding of the frequency and consequences of C-O shell mergers remains limited. This study aims to identify, for the first time, early diagnostics in the stellar structure that lead to C-O shell mergers in more advanced stages. We also assess their role in shaping the chemical abundances in the most metal poor stars of the Galaxy. We analyzed a set of 209 stellar evolution models available in the literature, with different initial progenitor masses and metallicities. We then compared the nucleosynthetic yields from a subset of these models with the abundances of odd-Z elements in metal-poor stars. We find that the occurrence of C-O shell mergers in stellar models can be predicted with a good approximation based on the outcomes of the central He burning phase, specifically, from the CO core mass (M CO ) and the 12 C central mass fraction (X C12 ): 90% of models with a C-O merger have X C12 <0.277 and M CO <4.90 M ⊙ , with average values of M CO = 4.02 M ⊙ and X C12 = 0.176. The quantities X C12 and M CO are indirectly affected from several stellar properties, including the initial stellar mass and metallicity. Additionally, we confirm that the Sc-rich and K-rich yields from models with C-O mergers would solve the long-standing underproduction of these elements in massive stars. Our results emphasize the crucial role of C-O shell mergers in enriching the interstellar medium, particularly in the production of odd-Z elements. This highlights the necessity of further investigations to refine their influence on presupernova stellar properties and their broader impact on Galactic chemical evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

A Knowledge-Based System Developer for aerospace applications

A prototype Knowledge-Based System Developer (KBSD) has been developed for aerospace applications by utilizing artificial intelligence technology. The KBSD directly acquires knowledge from domain experts through a graphical interface then builds expert systems from that knowledge. This raises the state of the art of knowledge acquisition/expert system technology to a new level by lessening the need for skilled knowledge engineers. The feasibility, applicability , and efficiency of the proposed concept was established, making a continuation which would develop the prototype to a full-scale general-purpose knowledge-based system developer justifiable. The KBSD has great commercial potential. It will provide a marketable software shell which alleviates the need for knowledge engineers and increase productivity in the workplace. The KBSD will therefore make knowledge-based systems available to a large portion of industry.

Shi, George Z.↗
NASA NTRS2011

Saturn's Magnetosphere Interaction with Titan for T9 Encounter: 3D Hybrid Modeling and Comparison with CAPS Observations

Global dynamics of ionized and neutral gases in the environment of Titan plays an important role in the interaction of Saturn s magnetosphere with Titan. Several hybrid simulations of this problem have already been done (Brecht et al., 2000; Kallio et al., 2004; Modolo et al., 2007a; Simon et al., 2007a, 2007b; Modolo and Chanteur, 2008). Observational data from CAPS for the T9 encounter (Sittler et al., 2009) indicates an absence of O(+) heavy ions in the upstream that change the models of interaction which were discussed in current publications (Kallio et al., 2004; Modolo et al., 2007a; Simon et al., 2007a, 2007b; Ma et al., 2007; Szego et al., 2007). Further analysis of the CAPS data shows very low density or even an absence of H(+) ions in upstream. In this paper we discuss two models of the interaction of Saturn s magnetosphere with Titan: (A) high density of H(+) ions in the upstream flow (0.1/cu cm), and (B) low density of H(+) ions in the upstream flow (0.02/cu cm). The hybrid model employs a fluid description for electrons and neutrals, whereas a particle approach is used for ions. We also take into account charge-exchange and photoionization processes and solve self-consistently for electric and magnetic fields. The model atmosphere includes exospheric H(+), H(2+), N(2+)and CH(4+) pickup ion production as well as an immobile background ionosphere and a shell distribution for active ionospheric ions (M(sub i)=28 amu). The hybrid model allows us to account for the realistic anisotropic ion velocity distribution that cannot be done in fluid simulations with isotropic temperatures. Our simulation shows an asymmetry of the ion density distribution and the magnetic field, including the formation of Alfven wing-like structures. The results of the ion dynamics in Titan s environment are compared with Cassini T9 encounter data (CAPS).

Lipatov, A. S.↗
DOE OSTI2024

Newly formed dust within the circumstellar environment of SN Ia-CSM 2018evt

Dust associated with various stellar sources in galaxies at all cosmic epochs remains a controversial topic, particularly whether supernovae play an important role in dust production. We report evidence of dust formation in the cold, dense shell behind the ejecta–circumstellar medium (CSM) interaction in the Type Ia-CSM supernova (SN) 2018evt three years after the explosion, characterized by a rise in mid-infrared emission accompanied by an accelerated decline in the optical radiation of the SN. Such a dust-formation picture is also corroborated by the concurrent evolution of the profiles of the Hα emission line. Our model suggests enhanced CSM dust concentration at increasing distances from the SN as compared to what can be expected from the density profile of the mass loss from a steady stellar wind. By the time of the last mid-infrared observations at day +1,041, a total amount of 1.2 ± 0.2 × 10 -2 M ⊙ of new dust has been formed by SN 2018evt, making SN 2018evt one of the most prolific dust factories among supernovae with evidence of dust formation. The unprecedented witness of the intense production procedure of dust may shed light on the perceptions of dust formation in cosmic history.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

AGR-5/6/7 Irradiation Experiment Fission Product Mass Balance

This report presents the fission product mass balance for the AGR-5/6/7 TRISO fuel irradiation experiment. The fission product inventories deposited on capsule components outside of the fuel (e.g., stainless-steel shells, graphite holders, Grafoil disks, and associated hardware) were quantified as part of the post-irradiation examination (PIE) to assess the performance of this fuel. Comparisons were made between these inventories and depletion calculations, non-destructive measurements of fuel fission product inventories in the intact fuel compacts, prior AGR experiments, and results from among each of the five distinct AGR-5/6/7 capsules. The data served as estimates of the condensable fission products released from the fuel during irradiation. Excluding Capsule 1 (which experienced accidental damage during irradiation) and Capsule 3 (which was tested at very high irradiation temperatures of >1300°C), the results indicate that the AGR-5/6/7 fuel performed comparably to fuel from earlier AGR experiments. The mass balance results were also used to estimate the number of particles with in-pile SiC failures. Subject to the assumptions made in these estimates, and excluding Capsules 1 and 3, the in-pile SiC failure rates for AGR-5/6/7 are comparable to those observed in AGR-2.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Mesoporous silica-encapsulated gold core–shell nanoparticles for active solvent-free benzyl alcohol oxidation

Silica-encapsulated gold core@shell nanoparticles (Au@SiO2 CSNPs) were synthesized via a bottom-up procedure and used to catalyze the selective oxidation of benzyl alcohol. The pore size, morphology, crystallinity and composition of Au@SiO2 was evaluated using non-local density functional theory, transmission electron microscopy, high-energy x-ray diffraction and inductively coupled plasma-mass spectroscopy, respectively. The nanoparticles exhibit a mesoporous shell with an average thickness of 25.5 Å which can enhance selectivity via preferential transport of the desired product (i.e., benzaldehyde) relative to larger, undesired products (i.e, benzoic acid/benzyl benzoate). GC-FID analysis revealed the addition of potassium carbonate to the solvent-free oxidation of benzyl alcohol increased conversion from 17.3 to 60.4% while decreasing selectivity from 98.7 to 75.0%. Under equivalent conditions, a bare gold nanoparticle control catalyst deposited on a silica support with a similar gold surface area took 6 times as long to reach the same conversion, achieving only 49.4% selectivity. These results suggest that the pore size distribution within the inert silica shell of Au@SiO2 CSNPs inhibits the formation of undesired products to facilitate the selective oxidation of benzaldehyde despite a basic environment, which reduces selectivity under typical conditions. The CSNPs demonstrated a much lower activation energy than the Au-SiO2 control catalyst, 37 ± 1.9 kJ/mol and 72 ± 7.1 kJ/mol, respectively. Thiele modulus analysis indicates the CSNP pore structure does not create a mass transport limitation due to the nano-scale path of diffusion through the pore structure to the active surface. The lower activation energy and mesopore distribution together suggest the Au@SiO2 catalyst demonstrates higher activity through beneficial in-pore orientation, both reducing competitive adsorption and promoting a single, lower activation energy mechanistic pathway.

benzyl alcohol oxidation, catalysis, confinement↗
NASA NTRS1988

Response of marine and freshwater algae to nitric acid and elevated carbon dioxide levels simulating environmental effects of bolide impact

One of the intriguing facets of the Cretaceous-Tertiary extinction is the apparently selective pattern of mortality amongst taxa. Some groups of organisms were severely affected and some remained relatively unscathed as they went through the K/T boundary. While there is argument concerning the exact interpretation of the fossil record, one of the best documented extinctions at the Cretaceous-Tertiary boundary is that of the calcareous nannoplankton. These organisms include coccolithic algae and foraminiferans. Attempts to explain their decline at the K/T boundary center around chemistry which could affect their calcium carbonate shells while leaving their silica-shelled cousins less affected or unaffected. Two environmental consequences of an extraterrestrial body impact which were suggested are the production of large quantities of nitrogen oxides generated by the shock heating of the atmosphere and the possible rise in CO2 from the dissolution of CaCO3 shells. Both of these phenomena would acidify the upper layers of the oceans and bodies of freshwater not otherwise buffered. The effects of nitric acid, carbon dioxide, or both factors on the growth and reproduction of calcareous marine coccoliths and non-calcareous marine and freshwater species of algae were considered. These experiments demonstrate that nitric acid and carbon dioxide have significant effects on important aspects of the physiology and reproduction of modern algae representative of extinct taxa thought to have suffered significant declines at the Cretaceous-Tertiary boundary. Furthermore, calcareous species showed more marked effects than siliceous species and marine species tested were more sensitive than freshwater species.

Boston, P. J.↗
DOE OSTI2022

The role of radical-radical chain-propagating pathways in the phenyl + propargyl reaction

Well-skipping radical-radical reactions can provide a chain-propagating pathway for formation of polycyclic radicals implicated in soot inception. Here we use controlled pyrolysis in a microreactor to isolate and examine the role of well-skipping channels in the phenyl (C 6 H 5 ) + propargyl (C 3 H 3 ) radical-radical reaction at temperatures of 800-1600 K and pressures near 25 Torr. The temperature and concentration dependence of the closed-shell (C 9 H 8 ) and radical (C 9 H 7 ) products are observed using electron-ionization mass spectrometry. The flow in the reactor is simulated using a boundary layer model employing a chemical mechanism based on recent rate coefficient calculations. Further, comparison between simulation and experiment shows reasonable agreement, within a factor of 3, while suggesting possible improvements to the model. In contrast, eliminating the well-skipping reactions from the chemistry mechanism causes a much larger discrepancy between simulation and experiment in the temperature dependence of the radical concentration, revealing that the well-skipping pathways, especially to form indenyl radical, are significant at temperatures of 1200 K and higher. While most C 9 H 7 forms by well-skipping at 25 Torr, an additional simulation indicates that the wellskipping channels only contribute around 3% of the C 9 H x yield at atmospheric pressure, thus indicating a negligible role of the well-skipping pathways at atmospheric and higher pressures.

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

EW Studies and CP Sensitivity in ZH Production at FCC-ee

Charge-Parity (CP) violation is a necessary condition to explain the relative abundance of matter in the universe in comparison to anti-matter. Nevertheless, known sources of CP-violation are insufficient to explain this disparity. Planned to commence its operations in 2040, the Future Circular Collider (FCC-ee) will collide electrons and positrons at a center of mass energy of 240 GeV, which optimizes the rate of production of a Higgs Boson in association with an on-shell Z boson: a process known as Higgs-strahlung. The associated Z boson is selected from electronic, muonic, and hadronic final states, while the Higgs is not explicitly reconstructed, but rather inferred from the recoiling four-momentum in each event. A binned, maximum-likelihood fit characterizes the relative contributions of CP-odd interactions at the HZZ-vertex while incorporating reconstructed detector effects from a proposed design to be used at FCC-ee.

Pinto, Nicholas [Johns Hopkins U.]↗
NASA NTRS1998

Radio to Gamma-Ray Emission from Shell-Type Supernova Remnants: Predictions from Non-Linear Shock Acceleration Models

Supernova remnants (SNRs) are widely believed to be the principal source of galactic cosmic rays, produced by diffusive shock acceleration in the environs of the remnant's expanding blast wave. Such energetic particles can produce gamma-rays and lower energy photons via interactions with the ambient plasma. The recently reported observation of TeV gamma-rays from SN1006 by the CANGAROO Collaboration, combined with the fact that several unidentified EGRET sources have been associated with known radio/optical/X-ray-emitting remnants, provides powerful motivation for studying gamma-ray emission from SNRs. In this paper, we present results from a Monte Carlo simulation of non-linear shock structure and acceleration coupled with photon emission in shell-like SNRs. These non-linearities are a by-product of the dynamical influence of the accelerated cosmic rays on the shocked plasma and result in distributions of cosmic rays which deviate from pure power-laws. Such deviations are crucial to acceleration efficiency considerations and impact photon intensities and spectral shapes at all energies, producing GeV/TeV intensity ratios that are quite different from test particle predictions.

Baring, Matthew G.↗
NASA NTRS1991

NASA's Software Bank (CLIPS)

C Language Integrated Production System (CLIPS) is a NASA Johnson Space Center developed software shell for developing expert systems, is used by researchers at Ohio State University to determine solid waste disposal sites to assist in historic preservation. The program has various other applications and has even been included in a widely-used textbook.

Source record↗
DOE OSTI2024

Heralded Generation of Correlated Photon Pairs from CdS/CdSe/CdS Quantum Shells

Quantum information processing demands efficient quantum light sources (QLS) capable of producing high-fidelity single photons or entangled photon pairs. Single epitaxial quantum dots (QDs) have long been proven to be efficient sources of deterministic single photons; however, their production via molecular-beam epitaxy presents scalability challenges. Conversely, colloidal semiconductor QDs offer scalable solution processing and tunable photoluminescence, but suffer from broader linewidths and unstable emissions. This leads to spectrally inseparable emission from exciton (X) and biexciton (XX) states, complicating the production of single photons and triggered photon pairs. Here, in this work, we demonstrate that colloidal semiconductor quantum shells (QSs) achieve significant spectral separation (∼75–80 meV) and long temporal stability of X and XX emissive states, enabling the observation of exciton-biexciton bunching in colloidal QDs. Our low-temperature single-particle measurements show cascaded XX-X emission of single photon pairs for over 200 s, with minimal overlap between X and XX features. The X-XX distinguishability allows for an in-depth theoretical characterization of cross-correlation strength, placing it in perspective with photon pairs of epitaxial counterparts. These findings highlight a strong potential of semiconductor quantum shells for applications in quantum information processing.

biexciton↗