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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2015

Structural and chemical ordering of Heusler C o x M n y G e z epitaxial films on Ge (111): Quantitative study using traditional and anomalous x-ray diffraction techniques

Epitaxial films of C o x M n y G e z grown on Ge (111) substrates by molecular-beam-epitaxy techniques have been investigated as a continuous function of composition using combinatorial synchrotron x-ray diffraction (XRD) and x-ray fluorescence (XRF) spectroscopy techniques. A high-resolution ternary epitaxial phase diagram is obtained, revealing a small number of structural phases stabilized over large compositional regions. Ordering of the constituent elements in the compositional region near the full Heusler alloy C o 2 MnGe has been examined in detail using both traditional XRD and a new multiple-edge anomalous diffraction (MEAD) technique. Multiple-edge anomalous diffraction involves analyzing the energy dependence of multiple reflections across each constituent absorption edge in order to detect and quantify the elemental distribution of occupation in specific lattice sites. Results of this paper show that structural and chemical ordering are very sensitive to the Co : Mn atomic ratio, such that the ordering is the highest at an atomic ratio of 2 but significantly reduced even a few percent off this ratio. The in-plane lattice is nearly coherent with that of the Ge substrate, while the approximately 2% lattice mismatch is accommodated by the out-of-plane tetragonal strain. The quantitative MEAD analysis further reveals no detectable amount (<0.5%) of Co-Mn site swapping, but instead high levels (26%) of Mn-Ge site swapping. Increasing Ge concentration above the Heusler stoichiometry ( C o 0.5 M n 0.25 G e 0.25 ) is shown to correlate with increased lattice vacancies, antisites, and stacking faults, but reduced lattice relaxation. The highest degree of chemical ordering is observed off the Heusler stoichiometry with a Ge enrichment of 5 at.%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2017

Integration of C 1 and C 2 Metabolism in Trees

C 1 metabolism in plants is known to be involved in photorespiration, nitrogen and amino acid metabolism, as well as methylation and biosynthesis of metabolites and biopolymers. Although the flux of carbon through the C 1 pathway is thought to be large, its intermediates are difficult to measure and relatively little is known about this potentially ubiquitous pathway. In this study, we evaluated the C 1 pathway and its integration with the central metabolism using aqueous solutions of 13 C-labeled C 1 and C 2 intermediates delivered to branches of the tropical species Inga edulis via the transpiration stream. Delivery of [ 13 C]methanol and [ 13 C]formaldehyde rapidly stimulated leaf emissions of [ 13 C]methanol, [ 13 C]formaldehyde, [ 13 C]formic acid, and 13 CO 2 , confirming the existence of the C 1 pathway and rapid interconversion between methanol and formaldehyde. However, while [ 13 C]formate solutions stimulated emissions of 13 CO 2 , emissions of [ 13 C]methanol or [ 13 C]formaldehyde were not detected, suggesting that once oxidation to formate occurs it is rapidly oxidized to CO 2 within chloroplasts. 13 C-labeling of isoprene, a known photosynthetic product, was linearly related to 13 CO 2 across C 1 and C 2 ([ 13 C 2 ]acetate and [2- 13 C]glycine) substrates, consistent with reassimilation of C 1 , respiratory, and photorespiratory CO 2 . Moreover, [ 13 C]methanol and [ 13 C]formaldehyde induced a quantitative labeling of both carbon atoms of acetic acid emissions, possibly through the rapid turnover of the chloroplastic acetyl-CoA pool via glycolate oxidation. The results support a role of the C 1 pathway to provide an alternative carbon source for glycine methylation in photorespiration, enhance CO 2 concentrations within chloroplasts, and produce key C 2 intermediates (e.g., acetyl-CoA) central to anabolic and catabolic metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

20 years of research on the Alcator C-Mod tokamak

The object of this review is to summarize the achievements of research on the Alcator C-Mod tokamak [Hutchinson et al., Phys. Plasmas 1, 1511 (1994) and Marmar, Fusion Sci. Technol. 51, 261 (2007)] and to place that research in the context of the quest for practical fusion energy. C-Mod is a compact, high-field tokamak, whose unique design and operating parameters have produced a wealth of new and important results since it began operation in 1993, contributing data that extends tests of critical physical models into new parameter ranges and into new regimes. Using only high-power radio frequency (RF) waves for heating and current drive with innovative launching structures, C-Mod operates routinely at reactor level power densities and achieves plasma pressures higher than any other toroidal confinement device. C-Mod spearheaded the development of the vertical-target divertor and has always operated with high-Z metal plasma facing components—approaches subsequently adopted for ITER. C-Mod has made ground-breaking discoveries in divertor physics and plasma-material interactions at reactor-like power and particle fluxes and elucidated the critical role of cross-field transport in divertor operation, edge flows and the tokamak density limit. C-Mod developed the I-mode and the Enhanced Dα H-mode regimes, which have high performance without large edge localized modes and with pedestal transport self-regulated by short-wavelength electromagnetic waves. C-Mod has carried out pioneering studies of intrinsic rotation and demonstrated that self-generated flow shear can be strong enough in some cases to significantly modify transport. C-Mod made the first quantitative link between the pedestal temperature and the H-mode's performance, showing that the observed self-similar temperature profiles were consistent with critical-gradient-length theories and followed up with quantitative tests of nonlinear gyrokinetic models. RF research highlights include direct experimental observation of ion cyclotron range of frequency (ICRF) mode-conversion, ICRF flow drive, demonstration of lower-hybrid current drive at ITER-like densities and fields and, using a set of novel diagnostics, extensive validation of advanced RF codes. Disruption studies on C-Mod provided the first observation of non-axisymmetric halo currents and non-axisymmetric radiation in mitigated disruptions. Lastly, a summary of important achievements and discoveries are included.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗