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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cleavage of C-O and C-C Bonds in Lignin-Derived Compounds to Produce Aromatics Using Molybdenum-Containing MFI Zeolites

Lignin, the most abundant source of renewable arenes, is a viable feedstock for the production of aromatic compounds. However, the prevalence of resilient C-C bonded oligomeric fragments in lignin-derived streams can compromise monomer yields during reductive catalytic fractionation (RCF). To address this issue, we developed a bifunctional molybdenum-containing MFI (Mo/H-MFI) zeolite catalyst capable of cleaving both C-O and C-C bonds in lignin-derived molecules to produce aromatic monomers. Using propylguaiacol as a model compound, we demonstrated the importance of proximity between metallic molybdenum carbide sites and the Bronsted acid sites in the zeolite in achieving high carbon yields (~80%) of benzene, toluene, propylbenzene, and phenol while maintaining catalyst stability (>98% stable conversion for 20 h). A reaction network involving both C-O and C-C bond cleavage pathways was proposed based on kinetic studies using key intermediates as feeds. Finally, we successfully depolymerized partially deoxygenated lignin oil obtained from the RCF of poplar using a continuous, two-pass catalytic process. This work highlights the potential of the bifunctional Mo/H-MFI catalyst in upgrading complex lignin feedstocks and provides a methodological approach for converting lignin-derived compounds into platform aromatic chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Condensation of solids in space. Isotope fractionation in the model system C-O

The reported chemical fractionation of a single isotope O-16 under simulated space conditions provides the first experimental proof for the hypothesis that the oxygen isotopic anomaly (and other similar anomalies) seen in meteorites is a product of chemical fractionation in interstellar or circumstellar space. Work proposed on this subject was discontinued because a peer review determined that such effects could not possibly exist and that continued support of this project would be a wasted effort. A bibliography is included of articles generated during research in this area.

Arrhenius, G.↗
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↗
DOE OSTI2025

Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy

Ambient pressure X-ray photoelectron spectroscopy (AP-XPS) was used to investigate methanol (CH 3 OH) adsorption and reaction on the GaP(110) surface. Exposure of CH 3 OH to GaP(110) at room temperature led to the formation of at least four different surface species as indicated by analysis of C 1s and O 1s XPS features. By combining AP-XPS data with density functional theory calculations, the surface species were identified as methoxy (CH 3 O*), formaldehyde (CH 2 O*), and paired methanol (p-CH 3 O*H) and methoxy (p-CH 3 O*) species, where “paired” means that they belong to a hydrogen-bonded methoxy-methanol complex. Asterisk * here indicates an adsite. The formation of CH 2 O* via the dehydrogenation of CH 3 O* was shown to be limited by the availability of vacant phosphorus (P) sites on GaP(110). With an increase in CH 3 OH pressure, the fractional coverage of CH 3 O* species reached 0.55, and the surface P sites were completely saturated with hydrogen. Under a constant CH 3 OH pressure of 0.5 Torr, the surface concentration of the paired species and of CH 2 O* remained constant until 400 K. At higher temperatures, thermally driven reactions led to a significant increase in the concentration of surface CH x * species, which suggests that C-O bond cleavage of the CH 3 O group is the dominant decomposition mechanism on GaP(110). In conclusion, based on the reactivity of GaP(110) toward CH 3 OH dehydrogenation, elevated temperatures and CH 3 OH pressures may be used to functionalize this surface.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Establishing the Role of Metal, Interface, and Vacancy Sites in Pt/TiO 2 -Catalyzed Acetic Acid Hydrodeoxygenation

Catalytic hydrodeoxygenation (HDO) following catalytic fast pyrolysis (CFP) offers an approach to convert the vapor-phase product of biomass pyrolysis to a stable bio-oil product by reducing the oxygen content. Fundamental insights into the HDO of carboxylic acids, which are a corrosive and acidic CFP product, on promising catalyst materials, such as Pt/TiO 2 , are needed to inform the design of multifunctional HDO catalysts with improved carbon efficiency. In this contribution, density functional theory (DFT) calculations were used to assess the role of Pt-metal and Pt-TiO 2 -interface sites on acetic acid HDO (AA-HDO), and to determine the effect of interfacial oxygen vacancies at the Pt-TiO 2 interface, by calculating the reaction energetics for key AA-HDO surface intermediates and elementary steps on each site type. Pt-metal sites, modeled via Pt(111), preferred to form undesired decarboxylation products (CH 4 and CO 2 ), whereas Pt-TiO 2 -interface sites, modeled via an anatase-supported Pt nanowire, favored the formation of desired deoxygenation products (acetaldehyde and ethane). Interfacial-vacancy sites lowered the activation energy barrier for the first C-O bond-scission step in AA-HDO, predicted to be the rate-limiting step for AA-HDO at the Pt-TiO 2 interface in the absence of a vacancy. These atomistic insights reveal the importance of metal-metal oxide interface sites in AA-HDO selectivity and can be used to inform the rational design of improved HDO catalysts.

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

High-pressure reduction of carbon dioxide in reactive liquid mixtures

Density-functional theory based molecular-dynamics simulations were used to investigate high-pressure chemical reactions in liquid mixtures of CO 2 with several elements (Si, Mn, and Fe) at high temperatures of 2000-3000 K. Our ab initio simulations indicate that these reactant elements can reduce CO 2 to C at high pressures (20 GPa) leading to the formation of C-C chains, with Si by far the most effective carbon-reducing agent. A combined chemical analysis using Bader charge analysis and Crystal Orbital Hamilton Population (COHP) on simulation snapshots shows that significant charge transfer from the reducing element to the C atoms creates instability in the C-O covalent bonds. COHP analysis further shows that Mn/Fe-O and Mn/Fe-C bonding interactions are weaker compared to the Si counterparts. These results further our understanding of the redox chemistry of CO 2 at conditions relevant to planetary mantle interiors and demonstrate the effectiveness of high pressure in the reduction of CO 2 directly to solid carbon.

Ab initio molecular dynamics↗
NASA NTRS1978

Solid state photochemistry of polycarbonates

The quantum yield of photoFries rearrangement in a polycarbonate film has been analyzed as a function of temperature and humidity on the basis of previously reported (Koyler and Mann, 1977) experimental data. Results indicate that in the homogeneous amorphous phase, photoFries rearrangement is a concerted process proceeding either from the pi star reversed arrow n singlet, in which case it must be subject to considerable self quenching, or from a triplet, presumably the first triplet since the lifetime of higher triplets is expected to be very short in the solid phase. If the parent excited state is the first triplet, chain scission is possibly an independent process, probably occurring from the pi star reversed arrow n singlet. Evidence of chain scission on photodegradation in the solid state includes loss of C-O and C-C bond intensities revealed in the Fourier transform infrared spectra, gel permeation chromotography elution profiles of degraded film samples dissolved in CHCl3, and a decrease in tensile strength and T sub g as photodegradation proceeds. Chain scission is apparently inhibited as photoFries products accumulate.

Gupta, A.↗
NASA NTRS1984

Numerical simulation of the tip vortex off a low-aspect-ratio wing at transonic speed

The viscous transonic flow around a low aspect ratio wing was computed by an implicit, three dimensional, thin-layer Navier-Stokes solver. The grid around the geometry of interest is obtained numerically as a solution to a Dirichlet problem for the cube. A low aspect ratio wing with large sweep, twist, taper, and camber is the chosen geometry. The topology chosen to wrap the mesh around the wing with good tip resolution is a C-O type mesh. The flow around the wing was computed for a free stream Mach number of 0.82 at an angle of attack of 5 deg. At this Mach number, an oblique shock forms on the upper surface of the wing, and a tip vortex and three dimensional flow separation off the wind surface are observed. Particle path lines indicate that the three dimensional flow separation on the wing surface is part of the roots of the tip vortex formation. The lifting of the tip vortex before the wing trailing edge is observed by following the trajectory of particles release around the wing tip.

Mansour, N. N.↗
NASA NTRS1984

Numerical simulation of the tip vortex off a low-aspect-ratio wing at transonic speed

The viscous transonic flow around a low-aspect-ratio wing has been computed using an implicit, three-dimensional, 'thin-layer' Navier-Stokes solver. The grid around the geometry of interest is obtained numerically as a solution to a Dirichlet problem for the cube. The geometry chosen for this study is a low-aspect-ratio wing with large sweep, twist, taper, and camber. The topology chosen to wrap the mesh around the wing with good tip resolution is a C-O type mesh. Using this grid, the flow around the wing was computed for a free-stream Mach number of 0.82 at an angle of attack of 5 deg. At this Mach number, an oblique shock forms on the upper surface of the wing, and a tip vortex and three-dimensional flow separation off the wing surface are observed. Particle path lines indicate that the three-dimensional flow separation on the wing surface is part of the roots of the tip-vortex formation. The lifting of the tip vortex before the wing trailing edge is clearly observed by following the trajectory of particles released around the wing tip.

Mansour, N. N.↗
NASA NTRS1985

Ultraviolet spectral evolution and heavy element abundances in Nova Austrinae 1981

Nova CrA 1981, a moderately fast galactic nova, was systematically observed over a period of seven months with the IUE satellite. The initial evolution of the UV spectrum was similar to that of previously observed novae; however, several months after maximum, weak emission due to very high ionizating forbidden lines of Na, Mg, Al, and Si appeared, eventually decreasing in strength over the next two months. The spectral development of the lines is consistent with the photoionization of an expanding shell; a high-temperature 'coronal' origin is ruled out. Abundances deduced from the spectra show that most of the observed heavy elements in the ejected material are enhanced with respect to helium, with neon the most abundant of these. In addition, there are substantial deviations of the Na/Mg/Al/Si abundance ratios from solar values. This is interpreted as evidence for the mixing of core material with the accreted envelope on a massive O-Ne-Mg (as opposed to a C-O) white dwarf. Furthermore, the proportion of core material in the ejecta implies that the mass of the white dwarf decreased as a consequence of the outburst.

Williams, R. E.↗
NASA NTRS1985

On the similarity and differences for N2 and CO on Ni

The computed dipole derivatives for the N-N and C-O stretches are found to be quite similar, while the Ni-N derivative is much larger than for the corresponding Ni-C stretch; this is in agreement with experiment. A constrained space orbital variation (CSOV) analysis shows shows that the NiN2 bonding is more similar to that in NiCO than was concluded based upon the experimental dipole derivatives and binding energy shifts.

Bauschlicher, C. W., Jr.↗
NASA NTRS1989

A multigrid and upwind viscous flow solver on 3-D embedded and overlapped grids

A numerically efficient method is presented for solving the three-dimensional governing equations of the viscous compressible flow about complex configurations with topologically different components. The physical domain is decomposed into regions for which the grid generation is relatively simple and virtually with no significant restrictions. The Navier-Stokes equations are solved by an implicit, approximately factored, upwind, finite-volume scheme. The block inversions and the diagonalized scalar inversions of the coefficient matrices are modified to allow the holes created in the computational domain by the embedded and overlapped grids. The convergence is accelerated by a multigrid algorithm despite the existence of such holes. The solution for s supersonic flow past a blunt-nose-cylinder at high angle-of-attack is obtained using a C-O grid embedded in a global Cartesian grid.

Baysal, Oktay↗
NASA NTRS1990

Relative efficiency and accuracy of two Navier-Stokes codes for simulating attached transonic flow over wings

In the present study, two codes which solve the three-dimensional Thin-Layer Navier-Stokes (TLNS) equations are used to compute the steady-state flow for two test cases representing typical finite wings at transonic conditions. Several grids of C-O topology and varying point densities are used. After a description of each code and test case, standards for determining code efficiency and accuracy are defined and applied to determine the relative performance of the two codes in predicting turbulent transonic wing flows. Comparisons of computed surface pressure distributions with experimental data are made.

Bonhaus, Daryl L.↗
NASA NTRS1991

Relative efficiency and accuracy of two Navier-Stokes codes for simulating attached transonic flow over wings

Two codes which solve the 3-D Thin Layer Navier-Stokes (TLNS) equations are used to compute the steady state flow for two test cases representing typical finite wings at transonic conditions. Several grids of C-O topology and varying point densities are used to determine the effects of grid refinement. After a description of each code and test case, standards for determining code efficiency and accuracy are defined and applied to determine the relative performance of the two codes in predicting turbulent transonic wing flows. Comparisons of computed surface pressure distributions with experimental data are made.

Bonhaus, Daryl L.↗
NASA NTRS1991

Transonic Navier-Stokes flow computations over wing-fuselage geometries

The steady-state transonic viscous flows over two wing-fuselage configurations are solved numerically. The 3D compressible thin-layer Navier-Stokes equations are solved by means of multistage timestepping similar to the Runge-Kutta method. The timestepping technique is applied with a multigrid scheme to make the transonic Navier-Stokes computations using the Baldwin-Lomax turbulence for closure and converging the solution on a grid of 1.52 million grid points with a C-O topology. Both generic and fighter wing-fuselage geometries are solved, and the results are compared to experimental studies. Solution convergence is found to be fast, and the fine grid generates accurate results for both configurations by means of the Baldwin-Lomax turbulence model. Results from the Johnson-King model calculations produce results that are more consistent with experimental results for the fighter configuration.

Agrawal, S.↗
NASA NTRS1991

10 micron spectra of protostars and the solid methanol abundance

A search has been made for the strong C-O stretching absorption of solid methanol near 9.8 microns toward the heavily obscured protostars AFGL 961, AFGL 2591, the BN object and Mon R2 IRS 3. There is no clear evidence for this feature in the spectra, resulting in very conservative upper limits to the methanol abundance of 6 percent to 17 percent relative to solid H2O toward these objects. This is well below previous estimates of 50-80 percent obtained toward W33 A, NGC 7538 IRS 9, AFGL 2136, and W3 IRS 5, which were based on the assignment of the interstellar 6.85 microns absorption feature to the methanol C-H bending mode. This study shows that such high methanol abundances are not a characteristic of all interstellar ices.

Schutte, W. A.↗