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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unconventional Pathway in the Gas-Phase Synthesis of 9 H -Fluorene (C 13 H 10 ) via the Radical–Radical Reaction of Benzyl (C 7 H 7 ) with Phenyl (C 6 H 5 )

The simplest polycyclic aromatic hydrocarbon (PAH) carrying a five-membered ring - 9H-fluorene (C 13 H 10 ) - is produced isomer-specifically in the gas phase by reacting benzyl (C 7 H 7 •) with phenyl (C 6 H 5 •) radicals in a pyrolytic reactor coupled with single photon ionization mass spectrometry. The unconventional mechanism of reaction is supported by theoretical calculations, which first produces diphenylmethane and unexpectedly 1-(6-methylenecyclohexa-2,4-dienyl)benzene intermediates (C 13 H 12 ) accessed via addition of the phenyl radical to the ortho position of the benzyl radical. These findings offer convincing evidence for molecular mass growth processes defying conventional wisdom that radical–radical reactions are initiated through recombination at their radical centers. Furthermore, the structure of 9H-fluorene acts as a molecular building block for complex curved nanostructures like fullerenes and nanobowls providing fundamental insights into the hydrocarbon evolution in high temperature settings.

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

Exploring the chemical dynamics of phenanthrene (C 14 H 10 ) formation via the bimolecular gas-phase reaction of the phenylethynyl radical (C 6 H 5 CC) with benzene (C 6 H 6 )

The exploration of the fundamental formation mechanisms of polycyclic aromatic hydrocarbons (PAHs) is crucial for the understanding of molecular mass growth processes leading to two- and three-dimensional carbonaceous nanostructures (nanosheets, graphenes, nanotubes, buckyballs) in extraterrestrial environments (circumstellar envelopes, planetary nebulae, molecular clouds) and combustion systems. While key studies have been conducted exploiting traditional, high-temperature mechanisms such as the hydrogen abstraction–acetylene addition (HACA) and phenyl addition–dehydrocyclization (PAC) pathways, the complexity of extreme environments highlights the necessity of investigating chemically diverse mass growth reaction mechanisms leading to PAHs. Employing the crossed molecular beams technique coupled with electronic structure calculations, we report on the gas-phase synthesis of phenanthrene (C 14 H 10 )—a three-ring, 14π benzenoid PAH—via a phenylethynyl addition–cyclization–aromatization mechanism, featuring bimolecular reactions of the phenylethynyl radical (C 6 H 5 CC, X 2 A 1 ) with benzene (C 6 H 6 ) under single collision conditions. The dynamics involve a phenylethynyl radical addition to benzene without entrance barrier leading eventually to phenanthrene via indirect scattering dynamics through C 14 H 11 intermediates. The barrierless nature of reaction allows rapid access to phenanthrene in low-temperature environments such as cold molecular clouds which can reach temperatures as low as 10 K. Furthermore, this mechanism constitutes a unique, low-temperature framework for the formation of PAHs as building blocks in molecular mass growth processes to carbonaceous nanostructures in extraterrestrial environments thus affording critical insight into the low-temperature hydrocarbon chemistry in our universe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Measurements of 15.11-MeV gamma-ray flux produced in the reactions C-12(p, p')-C-12*(15.11 MeV) and O-16(p, p' alpha)-C-12*(15.11 MeV)

The flux of 15.11 MeV gamma rays relative to the flux of 4.44 MeV gamma rays which are emitted from the corresponding states of C-12 are a sensitive measure of the spectrum of exciting particles in solar flares and other cosmic sources. Emission of 15.11 MeV gamma rays may result not only from the direct excitation of C-12 but also from the interaction O-16 (p,p' alpha) C-12* sup 15.11 MeV. Although the cross sections for the direct reaction was studied extensively, the cross section for the spallation interaction with O-16 is not reported in the literature. Preliminary measurements demonstrated the feasibility of measuring the production of 15.11 MeV gamma rays by proton interactions with O-16 using the University of Maryland cyclotron facility. For both carbon and oxygen targets the flux of 15.11 MeV gamma rays is being measured relative to the flux of 4.44 MeV gamma rays. The gamma ray emission from de-excitation of the giant dipole resonances is being measured.

Lapides, J. R.↗
DOE OSTI2026

The Hidden Path to the Resonance-Stabilized Fulvenallenyl Radical (C 7 H 5 ) via the Bimolecular Reaction of Tricarbon (C 3 , X 1 Σ g + ) with 1,3-Butadiene (C 4 H 6 ; X 1 A g )

Here, we report a novel bimolecular reaction pathway forming the resonance-stabilized fulvenallenyl radical (C 7 H 5 ) via the gas-phase reaction of tricarbon (C 3 , X 1 Σ g + ) with 1,3-butadiene (C 4 H 6 , X 1 A g ). Crossed molecular beam experiments combined with high-level electronic structures and statistical calculations reveal a rich potential energy surface. The reaction proceeds via tricarbon addition to a double bond of 1,3-butadiene, overcoming a 30 kJ mol –1 barrier, followed by ring closure, isomerizations (ring opening/closures, hydrogen shifts), and eventual hydrogen atom loss, yielding the fulvenallenyl radical (p1) almost exclusively via two dominant pathways. Considering the entrance barrier, this reaction may occur in high-temperature environments, like circumstellar envelopes of carbon stars, but is suppressed in colder regions such as molecular clouds and Titan’s atmosphere. These findings highlight the unexpected reactivity of small carbon clusters in shaping the molecular complexity of our universe, from the flicker of a flame to the death of a star.

Aromatic compounds↗
DOE OSTI2022

Mechanism, thermochemistry, and kinetics of the reversible reactions: C 2 H 3 + H 2 ⇌ C 2 H 4 + H ⇌ C 2 H 5

High-level coupled cluster theory, in conjunction with Active Thermochemical Tables (ATcT) and E,J-resolved master equation calculations, was used in a study of the title reactions, which play an important role in the combustion of hydrocarbons. In the set of radical/radical reactions leading to soot formation in flames, the addition of H-atoms to alkenes is likely a common reaction, triggering the isomerization of complex hydrocarbons to aromatics. The heats of formation of C 2 H 3 , C 2 H 4 , and C 2 H 5 are established to be 301.26 ± 0.30 at 0 K (297.22 ± 0.30 at 298 K), 60.89 ± 0.11 (52.38 ± 0.11), and 131.38 ± 0.22 (120.63 ± 0.22) kJ mol -1 , respectively. The calculated rate constants from first principles agree well with experiments where they are available. Under conditions typical of high temperature combustion – where experimental work is very challenging with a consequent dearth of accurate data –here we provide high-level theoretical results for kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Unconventional gas-phase preparation of the prototype polycyclic aromatic hydrocarbon naphthalene (C 10 H 8 ) via the reaction of benzyl (C 7 H 7 ) and propargyl (C 3 H 3 ) radicals coupled with hydrogen-atom assisted isomerization

Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous in the interstellar medium and in meteorites such as Murchison and Allende and signify the missing link between resonantly stabilized free radicals and carbonaceous nanoparticles (soot particles, interstellar grains). However, the predicted lifetime of interstellar PAHs of some 108 years imply that PAHs should not exist in extraterrestrial environments suggesting that key mechanisms of their formation are elusive. Exploiting a microchemical reactor and coupling these data with computational fluid dynamics (CFD) simulations and kinetic modeling, we reveal through an isomer selective product detection that the reaction of the resonantly stabilized benzyl (C 7 H 7 ) and the propargyl (C 3 H 3 ) synthesizes the simplest representative of PAHs – the 10π Hückel aromatic naphthalene (C 10 H 8 ) molecule – via the novel Propargyl Addition–BenzAnnulation (PABA) mechanism. The gas-phase preparation of naphthalene affords a versatile concept of the reaction of combustion and astronomically abundant propargyl radicals with aromatic radicals carrying the radical center at the methylene moiety (aromatic-CH 2 ) as a previously passed over source of aromatics in high temperature environments thus bringing us closer to an understanding of the aromatic universe we live in.

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

From the laboratory to space: unveiling isomeric diversity of C 5 H 2 in the reaction of tricarbon (C 3 , X 1 Σ g + ) with the vinyl radical (C 2 H 3 , X 2 A′)

By connecting laboratory dynamics with cosmic observables, this work highlights the critical role of reactions between highly reactive species in shaping the molecular inventory of the interstellar medium and opens new windows into the spectroscopically elusive corners of astrochemical complexity. The gas phase formation of distinct C 5 H 2 isomers is explored through the bimolecular reaction of tricarbon (C 3 , X 1 Σ + g ) with the vinyl radical (C 2 H 3 , X 2 A′) at a collision energy of 44 ± 1 kJ mol −1 employing the crossed molecular beam technique augmented by electronic structure and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. This barrierless and exoergic reaction follows indirect dynamics and is initiated by the addition of tricarbon to the radical center of the vinyl radical forming a Cs symmetric doublet collisional complex (CCCCHCH 2 ). Subsequent low-barrier isomerization steps culminate in the resonantly stabilized 2,4-pentadiynyl-1 radical (CHCCCCH 2 ), which decomposes via atomic hydrogen loss. Statistical calculations identify linear, triplet pentadiynylidene (p2, X 3 Σ − g ) as the dominant product, while singlet carbenes ethynylcyclopropenylidene (p1, X 1 A′), pentatetraenylidene (p3, X 1 A 1 ), and ethynylpropadienylidene (p4, X 1 A′) are formed with lower branching ratios. The least stable isomer, 2-cyclopropen-1-ylidenethenylidene (‘eiffelene’; p5, X 1 A 1 ), remains thermodynamically feasible, but exhibits negligible branching ratios. Two isomers detected in TMC-1 to date (p1 and p3) possess significant dipole moments making them amenable to radio telescopic observations, whereas linear pentadiynylidene (p2; D ∞h ) is only traceable via infrared spectroscopy or through its cyanopentadiynylidene derivative (HCCCCCCN). This study highlights the isomer diversity accessed in the low temperature hydrocarbon chemistry of barrierless and exoergic bimolecular reactions involving two unstable, reactants in cold molecular clouds.

Medvedkov, Iakov A. [University of Hawai'i at Mano↗
NASA NTRS1981

Permanent magnet properties of Mn-Al-C between -50 C and +150 C

Anisotropic Mn-Al-C (Ni) magnets are potential substitutes for Alnico 5 and 8. The limited machinability of the alloy and the fact that it is cobalt-free made it particularly interesting. The low Curie point and the costly warm extrusion process needed for grain orientation are drawbacks. The objective of this study was a detailed magnetic characterization of the material for possible use in electric machinery. The principal subjects of the study were the largest extruded bars presently available, of 31 mm diameter. Easy and hard axis magnetization curves and second-quadrant recoil loop fields were measured at various temperatures ranging from -50 C to +150 C. Property variations over the cross section of a bar were also studied.

Abdelnour, Z. A.↗
NASA NTRS1987

Measurements of electron attachment lineshapes and cross sections at ultra-low electron energies for CF2Cl2, c-C4F6, c-C4F8 and c-C7F14

Electron-attachment cross sections are reported in the electron energy range 0-160 meV, and at energy resolutions of 7.0 and 7.5 meV (FWHM), for the molecules CF2Cl2 (dichlorodifluoromethane), c-C4F6 (perfluorocyclobutene), c-C4F8 (perfluorocyclobutane), and c-C7F14 (perfluoromethylcyclohexane). Use is made of the Kr photoionization method. Measured attachment lineshapes are deconvoluted from the spectral slit function, and are converted to cross sections by normalization through thermal attachment-rate constants. Comparisons are made with attachment cross sections derived from several independent sets of swarm-measured rate constants, and with collisional ionization (high-Rydberg attachment) data.

Chutjian, A.↗
NASA NTRS2017

Climatological Study of the Short-Term Variation of the 0 C, -10 C, AND -20 C Altitude Levels Over the Florida Spaceport

For evaluation of the potential of cloud electrification, it is necessary to know the altitude of the 0, -10 and -20 degree Celsius levels. Cape Canaveral Air Force Station has recorded balloon launch data back to 1989. In support of rocket launches, often multiple balloons are launched within minutes of each other in the 4-6 hours leading up to launch. In the past, temperature data from sondes was typically available every hour or so through the launch countdown, allowing for frequent updates of these critical temperature thresholds. Recently, launch customers are relying on jimsphere and wind profiler data that do not have a thermodynamic component in the latter 4-6 hours of a countdown. This study compares the altitude differences of the 0, -10 and -20 degree Celsius levels from GPS-tracked consecutive balloon pairs not to exceed 6 hours apart. The analysis uses 3,198 soundings from 2001 to 2013. Approximately 20, 17, and 13 percent of the time the altitude of the temperature level in question (0, -10, -20 degrees C respectively), varies by more than 500 feet (operationally significant threshold) within 6 hours. This study analyzes the altitude variability as a function of several meteorological parameters, such as dew point depression and solar zenith angle. Additionally, the study concludes with impacts to launch operations.

altitude of 0 degree C temperature level↗
DOE OSTI2023

Study of the B - → Λ c + Λ ¯ c - K - decay

The decay B - → $Λ^+_c \overline{Λ}^-_c K^-$ is studied in proton-proton collisions at a center-of-mass energy of $\sqrt{s}$ = 13 TeV using data corresponding to an integrated luminosity of 5 fb -1 collected by the LHCb experiment. In the $Λ^+_c K^-$ system, the Ξ c (2930) 0 state observed at the BABAR and Belle experiments is resolved into two narrower states, Ξ c (2923) 0 and Ξ c (2939) 0 , whose masses and widths are measured to be m(Ξ c (2923) 0 ) = 2924.5 ± 0.4 ± 1.1 MeV, m(Ξ c (2939) 0 ) = 2938.5 ± 0.9 ± 2.3 MeV, Γ(Ξ c (2923) 0 ) = 4.8 ± 0.9 ± 1.5 MeV, Γ(Ξ c (2939) 0 ) = 11.0 ± 1.9 ± 7.5 MeV, where the first uncertainties are statistical and the second systematic. The results are consistent with a previous LHCb measurement using a prompt $Λ^+_c K^-$ sample. Evidence of a new Ξ c (2880) 0 state is found with a local significance of 3.8σ, whose mass and width are measured to be 2881.8 ± 3.1 ± 8.5 MeV and 12.4 ± 5.3 ± 5.8 MeV, respectively. In addition, evidence of a new decay mode Ξ c (2790) 0 → $Λ^+_c K^-$ is found with a significance of 3.7σ. The relative branching fraction of B - → $Λ^+_c \overline{Λ}^-_c K^-$ with respect to the B - → D + D - K - decay is measured to be 2.36 ± 0.11 0.22 ± 0.25, where the first uncertainty is statistical, the second systematic and the third originates from the branching fractions of charm hadron decays.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Search for η c ( 2 S ) → ω ω and ω ϕ and measurements of χ c J → ω ω and ω ϕ in ψ ( 2 S ) radiative processes

Using ( 2712 ± 14 ) × 10 6 ψ ( 2 S ) events collected with the BESIII detector at the BEPCII collider, we search for the decays η c ( 2 S ) → ω ω and η c ( 2 S ) → ω ϕ via the process ψ ( 2 S ) → γ η c ( 2 S ) . No statistically significant signals are observed. The upper limits of their product branching fractions at the 90% confidence level are determined to be B ( ψ ( 2 S ) → γ η c ( 2 S ) , η c ( 2 S ) → ω ω ) < 1.04 × 10 − 6 and B ( ψ ( 2 S ) → γ η c ( 2 S ) , η c ( 2 S ) → ω ϕ ) < 1.85 × 10 − 7 , respectively. We also update the branching fractions of χ c J → ω ω and χ c J → ω ϕ via the ψ ( 2 S ) → γ χ c J transition. Their branching fractions are determined to be B ( χ c 0 → ω ω ) = ( 10.66 ± 0.11 ± 0.57 ) × 10 − 4 , B ( χ c 1 → ω ω ) = ( 6.43 ± 0.07 ± 0.31 ) × 10 − 4 , B ( χ c 2 → ω ω ) = ( 8.75 ± 0.08 ± 0.42 ) × 10 − 4 , B ( χ c 0 → ω ϕ ) = ( 1.18 ± 0.03 ± 0.07 ) × 10 − 4 , B ( χ c 1 → ω ϕ ) = ( 2.04 ± 0.15 ± 0.11 ) × 10 − 5 , and B ( χ c 2 → ω ϕ ) = ( 9.58 ± 1.07 ± 0.76 ) × 10 − 6 , where the first uncertainties are statistical and the second are systematic. Published by the American Physical Society 2025

Ablikim, M.↗
NASA NTRS2020

Impacts of 1.5 °C and 2.0 °C global warming above pre-industrial on potential winter wheat production of China

Keeping global temperatures below 2.0 °C above pre-industrial condition and pursuing efforts toward the more ambitious 1.5 °C goal in the late 21st century was the main target from the Paris Agreement in 2015. Here we assessed the likely challenges for the China’s winter wheat production under 1.5 °C and 2.0 °C increase of global temperature, with four wheat crop models (CERES-Wheat, Nwheat, WheatGrow, and APSIM-Wheat) and the latest climate projections from the Half a degree Additional warming, Prognosis and Projected Impacts project (HAPPI). Instead of using average “winter type” wheat cultivar, and same management and soil inputs for whole region, location-specific winter wheat cultivars with local agronomic information were calibrated for each of the representative wheat growing area of China, allowing a better spatial agronomic representation of the whole wheat planting area. The mean growing season temperature (GST) during the winter wheat vegetative stage was projected to increase by 0.6 to 1.4 °C for the 1.5 °C scenario, and 0.9 to 1.8 °C for the 2.0 °C scenario, while during the reproductive stage was decreased between 0 and 0.9 °C for the 1.5 °C scenario and -0.3 and 1.1 °C for the 2.0 °C scenario. Growing season duration (GSD) for the whole period was shortened by 6 to 15 days for the 1.5 °C scenario and 8 to 18 days for the 2.0 °C scenario, as a result of higher GST under global warming. Increase in GST and decrease in GSD was more obvious in the Southwest Subregion (SWS) than subregions in the north. The shortening GSD for the whole wheat growth period was mostly from the shortening vegetative period, as no appreciable difference in number of days from anthesis to maturity was found for the whole regions. Although there is variability among models, the indication is that wheat yields were projected to increase in the North Subregion (NS), the Huang-Huai Subregion (HHS), and the Middle-lower Researches of Yangzi River Subregion (MYS), but to decrease in the SWS under two warming scenarios. The effects of elevated CO2 concentration were mostly beneficial and tended to offset the negative impacts of increasing temperature at both global warming scenarios, with a rate of 7-14% yield increase per 100-ppm, except for locations with GST of baseline higher than 11 °C. Aggregating to regional wheat production, the total winter wheat production of China was projected to increase by 2.8% (1.6% to 3.0%, 25th percentile to 75th percentile) and 8.3% (7.0% to 9.6%, 25th percentile to 75th percentile) under 1.5 °C and 2.0 °C scenarios, and most of increase was observed in the north subregions due to the largest wheat planting area. Our results will lay the foundation for developing adaptation strategies to future climate change to ensure China and global wheat supply and food security.

Winter wheat↗
DOE OSTI2025

Enhanced Selectivity for C 2 H 4 Production from C 2 H 6 on Partially Chlorinated IrO 2 (110) Surfaces

Modifying metal oxide surfaces to limit their oxidizing activity can provide a means of improving catalytic selectivity toward the partial oxidation of light alkanes. Here, in this study, we investigated the oxidation of C 2 H 6 on Cl-modified IrO 2 (110) surfaces using temperature-programmed reaction spectroscopy (TPRS) and first-principles microkinetic modeling. We find that substituting Cl for O in the IrO 2 (110) surface enhances the selectivity for C 2 H 6 conversion to C 2 H 4 during TPRS by suppressing extensive oxidation to CO x products, while also either enhancing C 2 H 4 production or altering it to a lesser extent, depending on the initial C 2 H 6 coverage. The C 2 H 4 selectivity increased with increasing C 2 H 6 and Cl coverage, but reached a limiting value below 50%. The Cl coverage changed negligibly during C 2 H 6 oxidation, and the surface reactivity decreased only marginally for Cl coverages up to 0.5 ML (monolayer). TPRS simulations using a microkinetic model predict C 2 H 4 and CO x product yields as a function of the Cl coverage that agree closely with the experimental results. According to the simulations, C 2 H 6 conversion to C 2 H 4 occurs on Cl-IrO 2 (110) by the hydrogenation of C 2 H 3 * species adsorbed in blocked states, in which neighboring sites are occupied only by unreactive HO and Cl species. The microkinetic modeling shows that H-hopping away from surface HO groups provides a relatively efficient route for C 2 H 3 * to escape blocked configurations and dehydrogenate, and that this process can limit the C 2 H 4 selectivity on Cl-IrO 2 (110) under the conditions studied. Overall, our results demonstrate that Cl-substitution into IrO 2 (110) enhances the selectivity for C 2 H 4 production from C 2 H 6 and provides insights into the reaction mechanism that can guide strategies to further improve the C 2 H 4 selectivity.

IrO2↗