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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Elucidating interfacial active sites in ruthenium–boron nitride nanotube catalysts for efficient low-temperature ammonia-to-hydrogen conversion

Tailoring the interaction between metal nanoparticles and catalyst support presents a prominent strategy to enhance both the activity and durability in hydrogen (H 2 ) production catalysts. In this work, ruthenium nanoparticles (NPs) supported on boron nitride nanotubes (Ru/BNNT) are introduced as efficient and thermally robust catalysts for low-temperature ammonia (NH 3 ) decomposition. The unique curvature and ionic nature of BNNTs enable uniform Ru dispersion and metal-support interactions (MSIs), resulting in exceptional H 2 generation efficiency and long-term operational stability. In-situ transmission electron microscopy (TEM) reveals remarkable thermal resistance of Ru/BNNT with minimal nanoparticle sintering, while density functional theory (DFT) calculations uncover a dual-site mechanism in which interfacial Ru atoms promote NH 3 dissociation and adjacent Ru sites facilitate 2H* recombination and H 2 desorption. This cooperative interaction between metal NPs and the BNNT support underpins the outstanding catalytic performance and durability observed. In conclusion, the findings highlight the strategic potential of BNNTs as versatile supports for high-performance and stable catalysts in sustainable H 2 energy conversion and related catalytic processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational Design of Metal-Exchanged MFI Zeolites for Coupling CO 2 –Ethylene to Form Acrylic Acid

The production of acrylic acid by coupling CO 2 and ethylene is highly desirable, as it uses a C 1 molecule to introduce the carboxylic group into a large commodity chemical, forming an unsaturated carboxylic acid. Molecular complexes have been used as catalysts in the literature for this reaction; however, these homogeneous studies were all limited by low activity and stability, and efficient heterogeneous catalysts remain to be explored. Here, we report density functional theory calculations, through which we investigated metal-exchanged MFI zeolites with metals from 3d, 4d, and 5d series for this reaction. Screening of reaction thermodynamics has shown that Sc, Y, Cr, Mo, W, Mn, Tc, and Re dispersed into MFI zeolites are potential catalysts. We further calculated the activation barriers for the β–H transfer, a key elementary step that normally determines the overall rates, and found the lowest barrier over Sc- and Y-MFI; such a feasible kinetics is attributed to the low electronegativity of Sc and Y that strongly affects the nature of the transition states and the charge redistribution during the β–H transfer. In conclusion, this work thus provides guidelines for designing a zeolite-based catalyst for this valuable reaction and identifies promising metal centers to be used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Clustered impacts - Experiments and implications

The characteristics of impact by clusters of projectiles are experimentally studied by launching grouped projectiles of aluminum shot, steel shot, iron filings, and sand. Cratering efficiency is considered as a function of a dimensionless parameter related to projectile size and impact velocity. The effects of different target and projectile densities on cratering efficiency are examined. Crater morphology is addressed by considering a typical example, reviewing the systematics between cluster dispersion and crater morphology for vertical impacts, and examining oblique angle impacts which have relevance for planetary secondary cratering processes. These results are compared with impacts by single bodies with different strengths. The evolution of the ejecta plume for clustered impacts is compared to that for single-body impacts for vertical and oblique impacts from 1.3 to 1.8 km/s. The experimental results are discussed in the context of planetary surface processes, emphasizing processes in an atmosphere-free environment and secondary impact cratering.

Schultz, P. H.↗
NASA NTRS1983

Finite element or Galerkin type semidiscrete schemes

A finite element of Galerkin type semidiscrete method is proposed for numerical solution of a linear hyperbolic partial differential equation. The question of stability is reduced to the stability of a system of ordinary differential equations for which Dahlquist theory applied. Results of separating the part of numerical solution which causes the spurious oscillation near shock-like response of semidiscrete scheme to a step function initial condition are presented. In general all methods produce such oscillatory overshoots on either side of shocks. This overshoot pathology, which displays a behavior similar to Gibb's phenomena of Fourier series, is explained on the basis of dispersion of separated Fourier components which relies on linearized theory to be satisfactory. Expository results represented.

Durgun, K.↗
NASA NTRS1985

Analysis/forecast experiments with a multivariate statistical analysis scheme using FGGE data

A three-dimensional, multivariate, statistical analysis method, optimal interpolation (OI) is described for modeling meteorological data from widely dispersed sites. The model was developed to analyze FGGE data at the NASA-Goddard Laboratory of Atmospherics. The model features a multivariate surface analysis over the oceans, including maintenance of the Ekman balance and a geographically dependent correlation function. Preliminary comparisons are made between the OI model and similar schemes employed at the European Center for Medium Range Weather Forecasts and the National Meteorological Center. The OI scheme is used to provide input to a GCM, and model error correlations are calculated for forecasts of 500 mb vertical water mixing ratios and the wind profiles. Comparisons are made between the predictions and measured data. The model is shown to be as accurate as a successive corrections model out to 4.5 days.

Baker, W. E.↗
NASA NTRS1992

Evolving, dynamical models for collapsed-core globular clusters - M15 and NGC 6624

The stellar populations of the collapsed-core globular clusters M15 and NGC 6624 are investigated by fitting observed surface-brightness and projected velocity-dispersion profiles. The present evolving cluster models were generated by the direct Fokker-Planck method and incorporate realistic stellar mass spectra and energy input from binaries formed by three-body interactions. An evolved power-law mass function with nonluminous remnants of maximum mass 1.0-1.4 solar mass is adopted. M15 is found to be best fitted by postcollapse evolving models with a mass-function slope of x = 0.9 (where x = 1.35 corresponds to the Salpeter mass function) and a maximum remnant mass of 1.3 solar mass. Postcollapse core oscillations, driven by energy input from hard binaries, can produce sufficiently rapid core expansion to explain the resolution of the core of M15 by HST observations reported by Lauer et al. (1991).

Grabhorn, Robert P.↗
NASA NTRS2009

Spatial Modulation Improves Performance in CTIS

Suitably formulated spatial modulation of a scene imaged by a computed-tomography imaging spectrometer (CTIS) has been found to be useful as a means of improving the imaging performance of the CTIS. As used here, "spatial modulation" signifies the imposition of additional, artificial structure on a scene from within the CTIS optics. The basic principles of a CTIS were described in "Improvements in Computed- Tomography Imaging Spectrometry" (NPO-20561) NASA Tech Briefs, Vol. 24, No. 12 (December 2000), page 38 and "All-Reflective Computed-Tomography Imaging Spectrometers" (NPO-20836), NASA Tech Briefs, Vol. 26, No. 11 (November 2002), page 7a. To recapitulate: A CTIS offers capabilities for imaging a scene with spatial, spectral, and temporal resolution. The spectral disperser in a CTIS is a two-dimensional diffraction grating. It is positioned between two relay lenses (or on one of two relay mirrors) in a video imaging system. If the disperser were removed, the system would produce ordinary images of the scene in its field of view. In the presence of the grating, the image on the focal plane of the system contains both spectral and spatial information because the multiple diffraction orders of the grating give rise to multiple, spectrally dispersed images of the scene. By use of algorithms adapted from computed tomography, the image on the focal plane can be processed into an image cube a three-dimensional collection of data on the image intensity as a function of the two spatial dimensions (x and y) in the scene and of wavelength (lambda). Thus, both spectrally and spatially resolved information on the scene at a given instant of time can be obtained, without scanning, from a single snapshot; this is what makes the CTIS such a potentially powerful tool for spatially, spectrally, and temporally resolved imaging. A CTIS performs poorly in imaging some types of scenes in particular, scenes that contain little spatial or spectral variation. The computed spectra of such scenes tend to approximate correct values to within acceptably small errors near the edges of the field of view but to be poor approximations away from the edges. The additional structure imposed on a scene according to the present method enables the CTIS algorithms to reconstruct acceptable approximations of the spectral data throughout the scene.

Bearman, Gregory H.↗
NASA NTRS1994

A deep imaging survey of the Pleiades with ROSAT

We have obtained deep ROSAT images of three regions within the Pleiades open cluster. We have detected 317 X-ray sources in these ROSAT Position Sensitive Proportional Counter (PSPC) images, 171 of which we associate with certain or probable members of the Pleiades cluster. We detect nearly all Pleiades members with spectral types later than G0 and within 25 arcminutes of our three field centers where our sensitivity is highest. This has allowed us to derive for the first time the luminosity function for the G, K, amd M dwarfs of an open cluster without the need to use statistical techniques to account for the presence of upper limits in the data sample. Because of our high X-ray detection frequency down to the faint limit of the optical catalog, we suspect that some of our unidentified X-ray sources are previously unknown, very low-mass members of Pleiades. A large fraction of the Pleiades members detected with ROSAT have published rotational velocities. Plots of L(sub X)/L(sub Bol) versus spectroscopic rotational velocity show tightly correlated `saturation' type relations for stars with ((B - V)(sub 0)) greater than or equal to 0.60. For each of several color ranges, X-ray luminosities rise rapidly with increasing rotation rate until c sin i approximately equal to 15 km/sec, and then remains essentially flat for rotation rates up to at least v sin i approximately equal to 100 km/sec. The dispersion in rotation among low-mass stars in the Pleiades is by far the dominant contributor to the dispersion in L(sub X) at a given mass. Only about 35% of the B, A, and early F stars in the Pleiades are detected as X-ray sources in our survey. There is no correlation between X-ray flux and rotation for these stars. The X-ray luminosity function for the early-type Pleiades stars appears to be bimodal -- with only a few exceptions, we either detect these stars at fluxes in the range found for low-mass stars or we derive X-ray limits below the level found for most Pleiades dwarfs. The X-ray spectra for the early-type Pleiades stars detected by ROSAT are indistinguishable from the spectra of the low-mass Pleiades members. We believe that the simplest explanation for this behavior is that the early-type Pleiades stars are not themselves intrinsic X-ray sources and that the X-ray emission actually arises from low-mass companions to these stars.

Stauffer, J. R.↗
DOE OSTI2020

Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions

Radical-carrying organic molecules have received significant attention to bypass the issue related to harvesting triplet excitons in current light-emitting materials. While the computational efforts conducted so far have treated these radical emitters as isolated entities, in actual devices, they are embedded in a host matrix and subject to emitter–host interactions. In this study, by combining molecular dynamics simulations and density functional theory calculations, the impact of the host matrix on the optoelectronic performance of radical emitters is evaluated, taking as a representative example the (4-ncarbazolyl-2,6-dichlorophenyl)bis(2,4,6-trichlorophenyl)-methyl (TTM-3NCz) radical emitter dispersed in a 4,4-bis(carbazol-9-yl)biphenyl (CBP) host. A morphological analysis shows that steric effects around the radical centers, carried by the TTM electron-poor moieties of the emitters, disfavor π–π interactions with the host molecules, which leads to random intermolecular orientations around the TTM moieties. The 3NCz electron-rich moieties of the emitters, however, have much lesser spatial hindrance for intermolecular π–π stacking, which modulates the structural and electronic properties of the emitters in the host matrix. The influence of dynamic and static disorders on the radiative and nonradiative recombination processes is also investigated and it is found that the rates of nonradiative recombination are small, which opens the way to 100% internal quantum efficiency for the doublet-based emission process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Expanded View of NMR Spin–Lattice Relaxation in Fluorine-Containing Ionic Liquids

Fluorine-containing anions are widely used in ionic liquids due to their unique physicochemical properties. However, the local dynamics of both cations and anions and their associated relaxation mechanisms remain incompletely understood. Here, we present a 1 H and 19 F spin–lattice relaxation rate (R1) study as a function of frequency over a broad frequency range from 30 kHz to 800 MHz for ionic liquids containing BF 4 – , PF 6 – , TFSI – , and FSI – anions and EMIM + cation. By combining experimental R 1 H and R 1 F NMR dispersion (NMRD) profiles with relaxation models for both dipolar spin interactions and chemical shift anisotropy (CSA) contributions, we demonstrate that CSA is needed to accurately describe the R 1 F relaxation behavior above ∼300 MHz, the extent of which depends on the anion structure. These findings challenge the long-standing assumption that dipolar contribution is the main source of 19 F relaxation in these systems and highlight the importance of including CSA to accurately interpret 19 F relaxation in ionic liquids, particularly at high frequencies. This work provides new insights into the molecular dynamics of fluorine-containing species.

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

Basal Plane Doping to Activate Colloidal MoS 2 Nanosheets for Catalytic Hydrodeoxygenation of para- Cresol

The valorization of biomass into biofuels is a critical process for producing renewable fuels. Hydrodeoxygenation (HDO), particularly over doped molybdenum disulfide (MoS 2 ), a transition metal dichalcogenide (TMD) material, is a common representative catalytic reaction system for converting biomass-derived materials into useful hydrocarbons. However, the location and role of dopants, such as Co, in HDO is not fully understood. The effects of dopant location and oxidation state are often precluded by inhomogeneity in the ensemble properties of nanosheet size and dopant dispersion, as well as difficulty in observing the behavior of atomic site behavior directly. Using a colloidal approach to synthesize cobalt-doped MoS 2 nanosheets with controlled dopant concentration, combined with X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations, we determine that basal plane doped Co (25% Co:Mo mole ratio) shows peak catalytic activity in HDO of para-cresol, a model biomass-derived compound, and that basal Co sites are demonstrably more active than edge sites. By observing these doping effects in MoS 2 catalysts for HDO, we can further optimize not only the production of carbon-neutral fuels but also direct the tailoring of doped TMD catalysts toward their intended applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dispersion and stability mechanism of Pt nanoparticles on transition-metal oxides

The heterogeneous catalysts of Pt/transition-metal oxides are typically synthesized through calcination at 500 °C, and Pt nanoparticles are uniformly and highly dispersed when hydrogen peroxide (H 2 O 2 ) is applied before calcination. The influence of H 2 O 2 on the dispersion and the stability of Pt nanoparticles on titania-incorporated fumed silica (Pt/Ti–FS) supports was examined using X-ray absorption fine structure (XAFS) measurements at the Pt L 3 and Ti K edges as well as density functional theory (DFT) calculations. The local structural and chemical properties around Pt and Ti atoms of Pt/Ti–FS with and without H 2 O 2 treatment were monitored using in-situ XAFS during heating from room temperature to 500 °C. XAFS revealed that the Pt nanoparticles of H 2 O 2 -Pt/Ti–FS are highly stable and that the Ti atoms of H 2 O 2 -Pt/Ti–FS support form into a distorted-anatase TiO 2 . DFT calculations showed that Pt atoms bond more stably to oxidized–TiO 2 surfaces than they do to bare- and reduced–TiO 2 surfaces. XAFS measurements and DFT calculations clarified that the presence of extra oxygen atoms due to the H 2 O 2 treatment plays a critical role in the strong bonding of Pt atoms to TiO 2 surfaces.

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

Optically multiplexed neutron time-of-flight technique for inertial confinement fusion

Neutron time-of-flight (nTOF) detectors are crucial in diagnosing the performance of inertial confinement fusion (ICF) experiments, which implode targets of deuterium–tritium fuel to achieve thermonuclear conditions. These detectors utilize the fusion neutron energy spectrum to extract key measurements, including the hotspot ion temperature and fuel areal density. Previous work [Danly et al., Rev. Sci. Instrum. 94, 043502 (2023)] has demonstrated adding 1D spatial resolution to an nTOF-like detector using a neutron aperture and streak camera to measure the ion temperature profile of an ICF implosion. By contrast, the study presented herein explores modifying the 1D detector to use a fast photomultiplier tube (PMT) to validate the design of a 2D spatially resolved instrument based on reconstruction from 1D profiles. The modification would collect time-of-flight traces from separate scintillators in an imaging array with one PMT using optical fibers of varying lengths to time-multiplex the signals. This technique has been demonstrated in ride-along experiments on the OMEGA laser with 20 fiber-coupled scintillator channels connected to a Photek PMT210. Results provide constraints on the fiber lengths and PMT gating requirements to promote pulse fidelity throughout all channels. Calibration of the detector to fixed nTOFs can provide a preliminary estimate of the instrument response function (IRF), although measurement of the IRF is currently under way. These results suggest that nTOF signals can potentially be time-multiplexed with fibers so long as the design is strategic to mitigate signal-to-noise reduction, modal dispersion, and charge build-up in the PMT, which has implications beyond ion temperature imaging.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Profiling the Quito basin (Ecuador) using seismic ambient noise

SUMMARY Quito, the capital of Ecuador, with more than 2.5 M inhabitants, is exposed to a high seismic hazard due to its proximity to the Pacific subduction zone and active crustal faults, both capable of generating significant earthquakes. Furthermore, the city is located in an intermontane piggy-back basin prone to seismic wave amplification. To understand the basin’s seismic response and characterize its geological structure, 20 broad and medium frequency band seismic stations were deployed in Quito’s urban area between May 2016 and July 2018 that continuously recorded ambient seismic noise. We first compute horizontal-to-vertical spectral ratios to determine the resonant frequency distribution in the entire basin. Secondly, we cross-correlate seismic stations operating simultaneously to retrieve interstations surface-wave Green’s functions in the frequency range of 0.1–2 Hz. We find that Love waves travelling in the basin’s longitudinal direction (NNE–SSW) show much clearer correlograms than those from Rayleigh waves. We then compute Love wave phase-velocity dispersion curves and invert them in conjunction with the HVSR curves to obtain shear-wave velocity profiles throughout the city. The inversions highlight a clear difference in the basin’s structure between its northern and southern parts. In the centre and northern areas, the estimated basin depth and mean shear-wave velocity are about 200 m and 1800 ms−1, respectively, showing resonance frequency values between 0.6 and 0.7 Hz. On the contrary, the basement’s depth and shear-wave velocity in the southern part are about 900 m and 2500 ms−1, having a low resonance frequency value of around 0.3 Hz. This difference in structure between the centre-north and the south of the basin explains the spatial distribution of low-frequency seismic amplifications observed during the Mw 7.8 Pedernales earthquake in April 2016 in Quito.

Pacheco, D. (ORCID:0000000282355096)↗
DOE OSTI2023

Dispersive formalism for the nuclear structure correction δ NS to the β decay rate

Here, we analyze the axial yW-box diagram for I(J P )=1⁢(0 + ) nuclei and provide a dispersion representation of the nuclear-structure correction δ NS including its energy-dependent part. We also summarize useful isospin rotation formula and representations in nuclear theory that could facilitate the calculation of the parity-odd nuclear structure function F 3 ⁡(v, Q 2 ). They provide a rigorous theory framework for the future, high-precision calculation of the nuclear structure correction δ NS necessary for the extraction of the Cabibbo-Kobayashi-Maskawa matrix element |V ud | from superallowed nuclear β decays.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Understanding the lattice thermal conductivity of SrTiO 3 from an ab initio perspective

Here, we present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO 3 . We have used both ab initio molecular dynamic simulations and density functional theory calculations to decouple the effect of different structural distortions on the thermal conductivity. We have identified two main mechanisms for tuning the thermal conductivity when a distortion is applied. First, the modification of the acoustic-modes energy dispersion when a change in the lattice parameters is imposed and second, the low energy polar modes. In particular and counterintuitively, we have found that an increase in the angle of the oxygen octahedral rotations increases the thermal conductivity due to its coupling to these polar modes.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Online submicron particle sizing by dynamic light scattering using autodilution

Efficient production of a wide range of commercial products based on submicron colloidal dispersions would benefit from instrumentation for online particle sizing, permitting real time monitoring and control of the particle size distribution. Recent advances in the technology of dynamic light scattering (DLS), especially improvements in algorithms for inversion of the intensity autocorrelation function, have made it ideally suited to the measurement of simple particle size distributions in the difficult submicron region. Crucial to the success of an online DSL based instrument is a simple mechanism for automatically sampling and diluting the starting concentrated sample suspension, yielding a final concentration which is optimal for the light scattering measurement. A proprietary method and apparatus was developed for performing this function, designed to be used with a DLS based particle sizing instrument. A PC/AT computer is used as a smart controller for the valves in the sampler diluter, as well as an input-output communicator, video display and data storage device. Quantitative results are presented for a latex suspension and an oil-in-water emulsion.

Nicoli, David F.↗
NASA NTRS1990

Theory of biaxial graded-index optical fiber

A biaxial graded-index fiber with a homogeneous cladding is studied. Two methods, wave equation and matrix differential equation, of formulating the problem and their respective solutions are discussed. For the wave equation formulation of the problem it is shown that for the case of a diagonal permittivity tensor the longitudinal electric and magnetic fields satisfy a pair of coupled second-order differential equations. Also, a generalized dispersion relation is derived in terms of the solutions for the longitudinal electric and magnetic fields. For the case of a step-index fiber, either isotropic or uniaxial, these differential equations can be solved exactly in terms of Bessel functions. For the cases of an istropic graded-index and a uniaxial graded-index fiber, a solution using the Wentzel, Krammers and Brillouin (WKB) approximation technique is shown. Results for some particular permittivity profiles are presented. Also the WKB solutions is compared with the vector solution found by Kurtz and Streifer. For the matrix formulation it is shown that the tangential components of the electric and magnetic fields satisfy a system of four first-order differential equations which can be conveniently written in matrix form. For the special case of meridional modes, the system of equations splits into two systems of two equations. A general iterative technique, asymptotic partitioning of systems of equations, for solving systems of differential equations is presented. As a simple example, Bessel's differential equation is written in matrix form and is solved using this asymptotic technique. Low order solutions for particular examples of a biaxial and uniaxial graded-index fiber are presented. Finally numerical results obtained using the asymptotic technique are presented for particular examples of isotropic and uniaxial step-index fibers and isotropic, uniaxial and biaxial graded-index fibers.

Kawalko, Stephen F.↗