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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Powder X-ray diffraction of nintedanib esylate hemihydrate, (C 31 H 33 N 5 O 4 )(C 2 H 5 O 3 S)(H 2 O) 0.5

The crystal structure of nintedanib esylate hemihydrate was refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Nintedanib esylate hemihydrate crystallizes in space groupP-1(#2) witha= 11.5137(1),b= 16.3208(4),c= 19.1780(5) Å,α= 69.0259(12),β= 84.4955(8),γ= 89.8319(6)°,V= 3347.57(3) Å 3 , andZ= 4 at 295 K. Hydrogen bonds are prominent in the crystal structure. The water molecule forms two medium-strength O–H⋯O hydrogen bonds to one of the esylate anions. The protonated nitrogen atom in each cation forms a N–H⋯O hydrogen bond to an esylate anion. The ring N–H groups form strong intramolecular N–H⋯O hydrogen bonds to carbonyl groups. The ring N–H groups form intramolecular N–H⋯O hydrogen bonds to esylate anions. Many C–H⋅⋅⋅O hydrogen bonds (and one C–H⋯N hydrogen bond), with aromatic C–H, methylene groups and methyl groups as donors, are present. The hydrogen bonding patterns of the two cations differ considerably. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®)

Materials Science↗
DOE OSTI2025

Identification of the Elusive Methyl-Loss Channel in the Crossed Molecular Beam Study of Gas-Phase Reaction of Dicarbon Molecules (C 2 ; X 1 Σ g + /a 3 Π u ) with 2-Methyl-1,3-butadiene (C 5 H 8 ; X 1 A')

The crossed molecular beams technique was utilized to explore the reaction of dicarbon C 2 (X 1 Σ g + /a 3 Π u ) with 2-methyl-1,3-butadiene (isoprene, CH 2 C(CH 3 )CHCH 2 ; X 1 A') at a collision energy of 28 ± 1 kJ mol⁻¹ using a supersonic dicarbon beam generated via photolysis (248 nm) of helium-seeded tetrachloroethylene (C 2 Cl 4 ). Here, experimental data combined with previous ab initio calculations provide evidence of the detection of the hitherto elusive methyl elimination channels leading to acyclic resonantly stabilized hexatetraenyl radicals: 1,2,4,5-hexatetraen-3-yl (CH 2 CC•CHCCH 2 ) and/or 1,3,4,5-hexatetraen-3-yl (CH 2 CHC•CCCH 2 ). These pathways are exclusive to the singlet potential energy surface, with the reaction initiated by the barrierless addition of dicarbon to one of the carbon-carbon double bonds in the diene. In combustion systems, both hexatetraenyl radicals can isomerize to the phenyl radical (C 6 H 5 ) through a hydrogen atom assisted isomerization – the crucial reaction intermediate and molecular mass growth species step toward the formation of polycyclic aromatic hydrocarbons (PAHs) and soot.

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

The Surface Chemistry of Methanol on TiO 2 (110): Effects of Pressure and Temperature on the Stability of C–O and C–H Bonds

Synchrotron-based ambient pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the surface chemistry of methanol on TiO 2 (110), examining the effects of methanol pressure, oxide temperature, and coadsorption with H 2 . At 300 K, the adsorption of methanol on TiO 2 (110) leads to the formation of CH 3 O on the surface with a minor amount of CH 3 OH present. The easy cleavage of the O–H bond in the alcohol agrees with the predictions of theoretical calculations, and most of the adsorbed CH 3 O was not associated with the presence of Ti 3+ sites in the oxide substrate. The adsorbed CH 3 O was removed from the TiO 2 (110) surface by heating to 600 K without the deposition of CH x fragments or C on the oxide. The results of temperature-programmed desorption (TPD) showed the evolution of methanol and formaldehyde at 360 and 490 K as a result of a disproportionation reaction: 2CH 3 O → CH 3 OH + CH 2 O. This surface chemistry, where there is no rupture of the C–O bond, and only selective cleavage of O–H and C–H bonds, is very different from that found on metals used in catalysts for methanol reforming, where massive conversion of the alcohol into CO, CH x and C species is seen. Furthermore, the TPD data indicate that any CH 3 O formed on the oxide surface can be hydrogenated and desorbed as CH 3 OH at temperatures below 550 K. In this respect, titania is an ideal support for catalysts employed to achieve methanol synthesis through CO 2 hydrogenation.

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

Development, Application, and Mechanistic Interrogation of a Dual Ni Catalysis Approach to Photoredox-Based C(sp 3 )–C(sp 3 ) Cross-Coupling

The installation of alkyl substituents such as methyl groups is a crucial tactic for the synthesis and diversification of medicinal compounds with improved pharmacological profiles. However, strategies that leverage methyl radical for C(sp 3 ) methylation remain underdeveloped due to the challenge of obtaining cross-selectivity between fleeting aliphatic radicals and alkyl electrophiles. Here, we report the development, application, and interrogation of a conceptually novel mechanistic framework for C(sp 3 )–Me bond formation using two distinct Ni catalysts capable of cross-coupling sterically and electronically diverse alkyl halides (chlorides and bromides) with methyl radical generated photocatalytically from benzaldehyde dimethyl acetal. Furthermore, by modifying the alkyl substituents on the acetal coupling partner, we demonstrate cross-couplings beyond methylation to access an array of 1°–1° and 1°–2° alkyl–alkyl bonds. Experimental and computational mechanistic studies provide support for cooperativity between an in situ-generated (bpy)Ni I (X) catalyst that facilitates XAT and inner-sphere C–C bond formation and a (Tp*)Ni II (acac) cocatalyst that captures methyl radical and engages in concurrent outer-sphere S H 2 coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Water-enhanced bifunctional metal-acid catalyst for C=C bond hydrogenation

Water-assisted proton shuttling can promote hydrogenation of polar functional groups, and it is generally believed that such an effect can be hardly applied to hydrogenation of C═C bonds due to the latter's weak interaction with water. Here, we report density functional theory calculations and metadynamics simulations, through which we show a dynamic bifunctional metal–acid site that can be transformed, when interacting with water, into an active configuration for unexpected water-enhanced proton shuttling to C═C bonds. In particular, we investigated B(OH)3 anchored to a Ni catalyst for hydrogenation of cyclohexene in an organic solvent, which showed in experiments an increased rate by 100 times when adding a small amount of water. Metadynamics simulations suggest that a B(OH)3–H2O cluster can form on Ni(111), which promotes the proton transfer in the first hydrogenation step, while the second hydrogenation is still driven by metal-mediated direct H-transfer. The recovery process of B(OH)3–H2O also involves a proton shuttling step. We find that the boric species on the surface serves as an electron reservoir and carries the negative charge to balance the positive charge in the proton transfer steps. This work thus provides fundamental insights into this dynamic transformation process of the metal–acid interface, which can in principle be applied to many other bifunctional systems for hydrogenating non-polar unsaturated groups by engineering the interfacial charge separation.

Sun, Shoutian↗
DOE OSTI2024

16 O ⁡(𝑒,𝑒′⁢𝛼)⁢ 12 C measurements and the 12 C ⁡(𝛼,𝛾)⁢ 16 O astrophysical reaction rate

The 12 C ⁡(𝛼,𝛾)⁢ 16 O reaction, an important component of stellar helium burning, has a key role in nuclear astrophysics. It has significant impact on the evolution and final state of heavy to low mass stars, maximum mass of stellar formed black holes and also shapes the elemental abundances resulting from nucleosynthesis in such stars. Providing a reliable estimate for the energy dependence of this reaction at stellar helium burning temperatures has been a longstanding and important goal. In this work, we study the role of potential new 𝐸⁢1 and 𝐸⁢2 measurements of the 16 O ⁡(𝑒,𝑒′⁢𝛼)⁢ 12 C reaction in reducing the overall uncertainty in the astrophysical 𝑆 factor for the 12 C ⁡(𝛼,𝛾)⁢ 16 O 𝐸⁢1 and 𝐸⁢2 ground state capture extrapolated to a stellar energy of 300 keV. A multilevel 𝑅-matrix analysis is used to make extrapolations of the 𝑆 𝐸⁢1 (300 keV) and 𝑆 𝐸⁢2 (300 keV) factors for the 12 C ⁡(𝛼,𝛾)⁢ 16 O reaction from existing ground state capture data. Bayesian analysis is used to quantify the uncertainties in the extrapolations for both the existing data alone and also when possible new experimental data are included. In particular, we consider a new experiment that would make use of a high-intensity low-energy electron beam that impinges on a windowless oxygen gas target as a means to determine the total 𝐸⁢1 and 𝐸⁢2 ground state cross sections for this reaction. Here we find that the new data could significantly reduce the 𝑆⁡(300) uncertainties. Splitting the new data into high and low energy regions shows that both low and high energy data are effective in reducing the uncertainty.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

New opportunities for rare charm from $Z\rightarrow c\bar{c}$ decays

We analyze the potential of rare charm decays as probes of new physics at a high-luminosity flavor facility operating at the Z pole, such as the FCC-ee or CEPC. In particular, we identify clean null-test observables in $D^0 → π^+ π^- v\bar{v}$ and in polarized $Λ^+_c → p ℓ^+ ℓ^-$ decays with $ℓ = e, μ$. Complementarity with the LHC and HL-LHC flavor programs arises from the characteristic features of a Tera-Z environment: the capability to study missing-energy modes and charm production with significant polarization. We improve the theoretical description of $D^0 → π^+ π^- v\bar{v}$ decays and work out the phenomenology of polarization-induced null-test observables in $Λ^+_c → p ℓ^+ ℓ^-$ decays. In regions of dilepton mass near the φ resonance, polarization asymmetries can reach $O$(5%) for muons and $O$(14%) for electrons times the $Λ^+_c$ polarization. We also point out synergies between the dineutrino and the dilepton modes using the SMEFT framework of heavy new physics. Using the IDEA detector concept at FCC-ee, we find in simulation studies that dineutrino branching fractions as low as ~ 2 x 10 -7 can be probed, which reaches well into the parameter space of new physics, and also allows for discrimination of lepton flavor structures. Furthermore, the measurement of asymmetries in $Λ^+_c → p ℓ^+ ℓ^-$ at $O$(1%) will be possible. Similar sensitivities are expected for dielectron final states, although robust predictions will require further dedicated studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Characterization of C-Reactor (105-C) Moderator Tanks 204 and 205

Area Completion Project (ACP)/Savannah River Nuclear Solutions (SRNS) has requested Savannah River National Laboratory (SRNL) to perform chemical and radiological analyses on moderator heavy water samples from C-Reactor (105-C) in Moderator Tanks 204 and 205. The heavy water samples have been characterized using SRNL analytical methods. Information generated from the characterization of these heavy water samples provide a basis for determining the residual contamination remaining in the tanks. These analyses are needed in order to update the C-Reactor Contaminant migration groundwater model and report, to help determine a disposition pathway for the moderator water, and to ship samples off-site to the Southwest Research Institute (SWRI). This report presents characterization results for the March 2024 C-Reactor Moderator Tank 204 and 205 heavy water samples. SRNL results are critical to allow ACP to complete this Performance Based Incentive project on time. Based on the characterization data provided in this report, results of these samples meet customer expectations and satisfy the Technical Assistance Request (TAR).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

C-C Coupling Mechanism on Cu(100) A Molecular Dynamics Study at 298K

The electrochemical reduction of carbon dioxide (CO2) into valuable fuels such as C1 (syngas, methane) and C2 (ethylene, ethanol) products is a key strategy for achieving a carbon-neutral economy. Computational studies of C-C coupling, a critical step in CO2 reduction, are essential for designing more efficient catalysts. However, simulating these processes under realistic electrochemical conditions, including temperature and solvent effects, is computationally demanding. In this work, we develop a machine learning-based atomistic potential to study CO2 reduction on Cu(100) surfaces, accounting for temperature and explicit water solvent effects. We compute thermodynamic free energies of the possible C-C coupling pathways, CO*+CO*→OCCO*, CO*+CHO*→OCCHO*, CO*+COH*→OCCOH*, CHO*+COH*→OHCCOH*, COH*-COH*→HOCCOH*, and CHO*-CHO*→OHCCHO*. Our results quantify the thermodynamic tendencies of these reactions and reveal that, in addition to the well-established CO* + CO* → OCCO* pathway, CHO* is a critical intermediate in the formation of C2 products on Cu(100). Furthermore, we demonstrate that the machine learning approach offers a cost-efficient framework for studying CO2 reduction on diverse catalysts under realistic electrochemical conditions.

machine learning↗
NASA NTRS1981

The effect of oxygen concentration on the boundary-lubricating characteristics of a C ether and a polyphenyl ether to 300 C

Ball-on-disk sliding friction experiments were carried out at 17 m/min (100 rev/min) to investigate the effect of oxygen concentration varying from 20% (air) to 0.001% (nitrogen) on the boundary-lubricating characteristics of an unformulated C ether in the temperature range 20-300 C. Results were then compared with those obtained for a five-ring polyphenylether in air and in nitrogen. The C ether yielded lower wear and lower friction coefficients than a five-ring polyphenylether in both air and nitrogen over most of the temperature range. Friction polymer was observed around the wear scars of most test specimens, with much greater quantities of friction polymer produced in a low-oxygen environment. Thus, with respect to friction polymer production, the C ether behaved very much like the polyphenylether.

Jones, W. R., Jr.↗
NASA NTRS1984

Laboratory discharge studies of a 6 V alkaline lantern-type battery Eveready Energizer no. 528, under various ambient temperatures (-15 deg C and + 22 deg C) and loads (30 omega and 60 omega)

The voltages of two Eveready No. 528 batteries, one the test battery, the other the control battery, were simultaneously recorded as they were discharged across 30 omega loads using a dual chart recorder. The test battery was initially put in a freezer at -15 + or - 3 C. After its voltage had fallen to .6 V, it was brought back out into the room at 22 + or - 3 C. A second run was made with 60 omega loads. Assuming a 3.0 V cut-off, the total energy output of the test battery at -15 C was 26 WHr 30 omega and 35 WHr 60 omega, and the corresponding numbers for the control battery at 22 C were 91 WHr and 100 WHr. When the test battery was subsequently allowed to warm up, the voltage rose above 4 V and the total energy output rose to 80 WHr 30 omega and 82 WHR 60 omega.

Ahrens, S. T.↗
NASA NTRS1989

The (C-13)/(C-12) ratio in cosmic ray sources

Published measurement data on the production C-13 during interstellar propagation of cosmic rays (Webber et al., 1987; Guzik et al., 1985) are combined with observational data to determine the relative abundance of C-13 in the cosmic-ray source. The theoretical basis and implementation of the calculations are described in detail, and the results are presented in graphs. (C-13)/(C-12) is estimated as 0.003 + or - 0.005, consistent with the solar ratio (0.011), not consistent with the local abundance ratio (0.023), and in agreement with the source ratio predicted by Prantzos et al. (1985) using the isotopic abundances of WR-star ejecta.

Webber, W. R.↗
NASA NTRS1993

Cosmic evolution of extragalactic C 1, C 2, and CO luminosity

Carbon is the fourth most abundant element in the Galaxy with an abundance of approximately 4 x 10(exp -4) relative to hydrogen. Of all abundant metals it is the easiest to observe in the interstellar medium (ISM). Carbon can be found in four dominant forms: dust grains, C 2, C 1, and CO. The latter is the most abundant molecule (next to H2) in molecular clouds. All three gas-phase forms produce strong sub-mm wavelength emission lines and are the principal tracers of the warm and dense neutral phases of the ISM. We calculate the gas-phase abundances of neutral carbon (C 1), ionized carbon (C 2), and carbon monoxide (CO) as a function of cosmic time or redshift z in an idealized scenario of galactic evolution.

Bally, John↗
NASA NTRS2009

Characterization of 6H-SiC JFET Integrated Circuits Over A Broad Temperature Range from -150 C to +500 C

The NASA Glenn Research Center has previously reported prolonged stable operation of simple prototype 6H-SiC JFET integrated circuits (logic gates and amplifier stages) for thousands of hours at +500 C. This paper experimentally investigates the ability of these 6H-SiC JFET devices and integrated circuits to also function at cold temperatures expected to arise in some envisioned applications. Prototype logic gate ICs experimentally demonstrated good functionality down to -125 C without changing circuit input voltages. Cascaded operation of gates at cold temperatures was verified by externally wiring gates together to form a 3-stage ring oscillator. While logic gate output voltages exhibited little change across the broad temperature range from -125 C to +500 C, the change in operating frequency and power consumption of these non-optimized logic gates as a function of temperature was much larger and tracked JFET channel conduction properties.

Neudeck, Philip G.↗
NASA NTRS2011

Assessment of Durable SiC JFET Technology for +600 C to -125 C Integrated Circuit Operation

Electrical characteristics and circuit design considerations for prototype 6H-SiC JFET integrated circuits (ICs) operating over the broad temperature range of -125 C to +600 C are described. Strategic implementation of circuits with transistors and resistors in the same 6H-SiC n-channel layer enabled ICs with nearly temperature-independent functionality to be achieved. The frequency performance of the circuits declined at temperatures increasingly below or above room temperature, roughly corresponding to the change in 6H-SiC n-channel resistance arising from incomplete carrier ionization at low temperature and decreased electron mobility at high temperature. In addition to very broad temperature functionality, these simple digital and analog demonstration integrated circuits successfully operated with little change in functional characteristics over the course of thousands of hours at 500 C before experiencing interconnect-related failures. With appropriate further development, these initial results establish a new technology foundation for realizing durable 500 C ICs for combustion engine sensing and control, deep-well drilling, and other harsh-environment applications.

Neudeck, P. G.↗
DOE OSTI2025

TEM Characterization of Nanostructured Grade 91 Neutron Irradiated to 6 DPA at 300 °C and 500 °C

Previously, samples of coarse grained (CG, grain diameter > 1 µm), ultra-fine grained (UFG, 1 µm> grain diameter> 100 nm), and nanocrystalline (NC, 100 nm> grain diameter) grade 91 steel were neutron irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). Grade 91 is a ferritic/martensitic steel alloy with a nominal composition of Fe-9%Cr-1%Mo by weight, and it is being studied for applications in advanced nuclear reactor designs including as a fuel cladding material in gas cooled reactors. To assess the viability of this alloy for nuclear applications, the role of grain boundary size has not been sufficiently explored as a mechanism for developing radiation-tolerant materials. To achieve an UFG microstructure the material was processed using equal channel angular pressing (ECAP), and the NC microstructure was achieved through high pressure torsion (HPT). Such samples of various geometries for different types of characterization were irradiated to a dose of 6 displacements per atom (DPA) at separate temperature conditions of 300 °C and 500 °C. Thus, there were a total of 6 experimental conditions, three grain sizes (CG, UFG, and NC), each irradiated at two different temperature conditions (300 °C and 500 °C).

36 - MATERIALS SCIENCE↗
NASA NTRS1996

Friction and Wear Characteristics of Candidate Foil Bearing Materials from 25 C to 800 C

The friction and wear behavior of unlubricated metal/metal sliding couples was investigated to screen potential candidates for high temperature foil bearings. The tribo-tests were run in an induction-heated high temperature pin-on-disk tribometer in an air atmosphere at a load of 4.9 N and at a sliding velocity of 1 m/s. The friction and wear properties of several nickel based alloys (Rene'41, Inconel X-750, Inconel 713C), iron based alloys (MA956 and Inconel 909) and a ceramic (Al2O3) were tested at 25, 500, and 800 C. In general, at elevated temperatures the alloys oxidized and formed a tenacious and lubricous oxide surface film or layer. At 800 C, Inconel X-750 versus Rene'41 had the lowest friction coefficient (0.27) and at 500 C, Inconel X-750 versus Inconel 909 the lowest pin wear (2.84 x 10(exp -6)cu mm/N-m). Gouging and severe wear of the softer material occurred whenever a significant difference in hardness existed between the pin and disk specimens.

DellaCorte, C.↗
DOE OSTI2026

TiO 2 Nanoparticles Enabling Photocatalytic Desulfurization for C–C Coupling Reaction Using Visible Light

We uncover a surface-mediated mechanism for visible-light-driven photocatalytic desulfurization of thiols on titanium dioxide (TiO 2 ) nanoparticles under LED illumination (>420 nm). Combined diffuse reflectance, infrared, and cryogenic electron paramagnetic resonance spectroscopy verify the formation of a surface thiol–Ti charge-transfer complex that introduces visible-light absorption into an otherwise UV-active reaction system. Selective photoexcitation of this surface complex drives interfacial charge transfer, directly activating the adsorbed thiol and inducing C–S bond scission without the band gap excitation of TiO 2 . The resulting carbon-centered radical intermediates are intercepted by styrene to form C–C coupling products. These results uncover a distinct surface-mediated photocatalytic mechanism in which charge-transfer complex formation governs both light absorption and chemical activation, providing a mechanistic framework for extending visible-light reactivity to wide-bandgap metal oxide photocatalysts.

addition of carbon radical to vinyl groups↗