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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors

Biomass conversion, especially the development of bioprivileged molecules utilizing integration of biological and chemical processes, has shown potential to produce novel chemicals with enhanced properties. Here, organic corrosion inhibitors based on triacetic acid lactone and 4-hydroxycoumarin have been synthesized in good yield and tested for corrosion inhibition on mild steel in both sulfuric acid and hydrochloric acid. Sixteen novel corrosion inhibitors derived from triacetic acid lactone and 4-hydroxycoumarin were efficiently synthesized and twelve of them showed high corrosion inhibition efficiency as confirmed by electrochemical impedance spectroscopy (giving values greater than 78%) and polarization analysis. While triacetic acid lactone-based compounds showed good corrosion inhibition performance, the 4-hydroxycoumarin-based compounds showed further improvement in corrosion inhibition performance. Scanning electron microscopy (SEM) analysis of the mild steel coupon in the presence of selected inhibitors showed that corrosion was significantly diminished, with complementary X-ray photoelectron spectroscopy (XPS) analysis suggesting the inhibitor molecules strongly adsorbed on the steel surface. Quantum chemical calculations showed poor correlation between calculated parameters and the performance of these molecules. This large set of corrosion inhibitors containing a dozen promising corrosion inhibitors is useful for future rational design of corrosion inhibitors. In conclusion, the results demonstrate a new direction for the development of bioprivileged molecules.

09 BIOMASS FUELS↗
DOE OSTI2025

Quantitative Determination of Electronic Effects in Free Radicals through Open-Shell Hammett Substituent Constants

Hammett substituent constants (σ), which quantify the electronic effects of functional groups, are widely used for predicting the properties of organic compounds and investigating reaction mechanisms. While these values have been obtained for a wide range of closed-shell substituents, measurements of analogous values for open-shell substituents are rare due to challenges associated with their short lifetimes. Here, in this report, we developed a combined experimental and computational approach for quantifying the electronic properties of open-shell substituents based on changes in nitrile vibrational frequencies (ν(C≡N)). By coupling pulse radiolysis and time-resolved infrared spectroscopy (PR-TRIR), we measured ν(C≡N) IR bands of 30 para - and meta -substituted benzonitriles bearing C-, N-, and S-centered radicals. A linear scaling relationship was obtained between these experimental values and values obtained from DFT calculations. Using these computed values, two different Hammett constants, σ m , and σ p + , were determined for a series of C-, N-, O-, S-, Si-, and B-centered radicals. The differences between σm and σp+ values enable the separate evaluation of inductive and resonance effects in these open-shell substituents. The results suggest that there are three classes of radicals: one is electron withdrawing (σ m , σ p + > 0), one is electron donating (σm, σp+ < 0), and one is inductively withdrawing but resonance donating (σ m > 0, σ p + < 0). Our study represents a general approach to the analysis of the electronic properties of open-shell species and has potential applications in a wide range of molecular processes involving free radical intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Absolute cross sections for electronic excitation of pyrimidine by electron impact

We measured differential cross sections for electron-impact electronic excitation of pyrimidine, both as a function of electron energy up to 18 eV, and of scattering angle up to 180°. The emphasis of the present work is on recording detailed excitation functions revealing resonances in the excitation process. The differential cross sections were summed to obtain integral cross sections. These are compared to results of R-matrix calculations, which successfully reproduce both the magnitude of the cross section and the major resonant features. Comparison of the experiment to the calculated contributions of different symmetries to the integral cross section permitted assignment of several features to specific core-excited resonances. Comparison of the resonant structure of pyrimidine with that of benzene revealed pronounced similarities and thus a dominant role of π–π{sup ∗} excited states and resonances. Electron energy loss spectra were measured as a preparation for the cross section measurements and vibrational structure was observed for some of the triplet states. A detailed analysis of the electronic excited states of pyrimidine is also presented.

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

A quantitative imaging framework for lithium morphology: Linking deposition uniformity to cycle stability in lithium metal batteries

Characterizing the morphology of lithium (Li) is crucial for developing long-lasting lithium metal batteries. It is well established that more uniform Li deposition correlates with better cell performance. Li morphology is often characterized through qualitative analysis of scanning electron microscopy (SEM) images; however, there are no widely accepted metrics to quantitatively describe deposition uniformity. Here, we propose a framework to quantify uniformity through SEM image analysis via the index of dispersion (ID) metric, which is defined and presented in the context of Li metal batteries. We also explore experimental impacts of sampling protocols onIDmeasurements. Our results demonstrate that theIDmetric is highly sensitive to variations in deposition uniformity, including the coexistence and uniformity of multiple morphologies, uniformity within a single morphology, and particle size distribution uniformity. Furthermore, it is demonstrated that uniformity, as measured by theID, can be related to the average potential of Li||Li symmetric cells over cycling. Higher capacity cycling leads to more pronounced changes in bothIDand average cell potential. Local minima/maxima are found consistently in bothIDand average cell potential immediately before cells short-circuit, which we suggest may indicate a collapse of the microstructure prior to failure. We put forward this framework as a more robust approach to quantify Li deposition uniformity, advancing the development of Li metal batteries that are safer and longer lasting.

Science & Technology - Other Topics↗
NASA NTRS2002

Radiation Exposure Effects and Shielding Analysis of Carbon Nanotube Materials

Carbon nanotube materials promise to be the basis for a variety of emerging technologies with aerospace applications. Potential applications to human space flight include spacecraft shielding, hydrogen storage, structures and fixtures and nano-electronics. Appropriate risk analysis on the properties of nanotube materials is essential for future mission safety. Along with other environmental hazards, materials used in space flight encounter a hostile radiation environment for all mission profiles, from low earth orbit to interplanetary space.

Wilkins, Richard↗
NASA NTRS1974

Collecting efficiency of a cylindrical mirror electron energy analyzer with preretarding lens

The electron collecting efficiency of a cylindrical mirror energy analyzer incorporating retardation of the electrons prior to analysis has been determined over the range 0 to 30 eV by two methods. The first method requires the use of a vacuum ultraviolet monochromator to produce monoenergetic electrons of different energies; the second method involves measuring the energy-brightness relationship of the retarding optics and should be applicable to any deflection analyzer with pre-retarding optics. The results of the two methods are compared and the limitations of the latter method are discussed.

Gardner, J. L.↗
NASA NTRS1975

Collecting efficiency of a cylindrical mirror electron energy analyzer with pre-retarding lens

The electron collecting efficiency of a cylindrical mirror energy analyzer incorporating retardation of the electrons prior to analysis has been determined over the range 0 to 30 eV by two methods. The first method requires the use of a vacuum ultraviolet monochromator to produce monoenergetic electrons of different energies; the second method involves measuring the energy-brightness relationship of the retarding optics and should be applicable to any deflection analyzer with pre-retarding optics. The results of the two methods are compared and the limitations of the latter method are discussed.

Gardner, J. L.↗
NASA NTRS2015

Final Results of Shuttle MMOD Impact Database

The Shuttle Hypervelocity Impact Database documents damage features on each Orbiter thought to be from micrometeoroids (MM) or orbital debris (OD). Data is divided into tables for crew module windows, payload bay door radiators and thermal protection systems along with other miscellaneous regions. The combined number of records in the database is nearly 3000. Each database record provides impact feature dimensions, location on the vehicle and relevant mission information. Additional detail on the type and size of particle that produced the damage site is provided when sampling data and definitive spectroscopic analysis results are available. Guidelines are described which were used in determining whether impact damage is from micrometeoroid or orbital debris impact based on the findings from scanning electron microscopy chemical analysis. Relationships assumed when converting from observed feature sizes in different shuttle materials to particle sizes will be presented. A small number of significant impacts on the windows, radiators and wing leading edge will be highlighted and discussed in detail, including the hypervelocity impact testing performed to estimate particle sizes that produced the damage.

Hyde, J. L.↗
NASA NTRS1988

Double-probe potential measurements near the Spacelab 2 electron beam

As part of the Spacelab 2 mission the plasma diagnostics package (PDP) was released from the shuttle as a free-flying satellite. The PDP carried a quasi-static electric field instrument which made differential voltage measurements between two floating probes. At various times during the free flight, an electron beam was ejected from the shuttle. Large differential voltages between the double probes were recorded in association with the electron beam. However, analysis indicates that these large signals are probably not caused by ambient electric fields. Instead, they can be explained by considering three effects: shadowing of the probes from streaming electrons by the PDP chassis, crossing of the PDP wake by the probes, and spatial gradients in the fluxes of energetic electrons reaching the probes. Plasma measurements on the PDP show that energetic electrons exist in a region 20 m wide and up to at least 170 m downstream from the electron beam. At 80 or more meters downstream from the beam, the double probe measurements show that the energetic electron flux is opposite to the injection direction, as would be expected for a secondary returning electron beam produced by scattering of the primary electron beam.

Steinberg, J. T.↗
DOE OSTI2017

Dipole anisotropy in cosmic electrons and positrons: inspection on local sources

The cosmic electrons and positrons have been measured with unprecedented statistics up to several hundreds GeV, thus permitting to explore the role that close single sources can have in shaping the flux at different energies. In the present analysis, we consider electrons and positrons in cosmic rays to be produced by spallations of hadron fluxes with the interstellar medium, by a smooth Supernova Remnant (SNR) population, by all the ATNF catalog pulsars, and by few discrete, local SNRs. We test several source models on the e {sup ++} e {sup −} and e {sup +} AMS-02 flux data. For the configurations compatible with the data, we compute the dipole anisotropy in e {sup ++} e {sup −}, e {sup +}, e {sup +}/ e {sup −} from single sources. Our study includes a dedicated analysis to the Vela SNR. We show that Fermi -LAT present data on dipole anisotropy of e {sup ++} e {sup −} start to explore some of the models for the Vela SNR selected by AMS-02 flux data. We also investigate how the observed anisotropy could result from a combination of local sources. Our analysis shows that the search of anisotropy in the lepton fluxes up to TeV energies can be an interesting tool for the inspection of properties of close SNRs, complementary to the high precision flux data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy

Over the past several decades, electron and scanning probe microscopes have become critical components of condensed matter physics, materials science and chemistry research. At the same time, the infrastructure for establishing a connection between microscopy observations and materials behaviour over a broader parameter space is lacking. In this work, we introduce AtomAI, an open-source software package bridging instrument-specific Python libraries, deep learning and simulation tools into a single ecosystem. AtomAI allows direct applications of deep neural networks for atomic and mesoscopic image segmentation converting image and spectroscopy data into class-based local descriptors for downstream tasks such as statistical and graph analysis. For atomically resolved imaging data, the output is types and positions of atomic species, with an option for subsequent refinement. AtomAI further allows the implementation of a broad range of image and spectrum analysis functions, including invariant variational autoencoders for disentangling structural factors of variation and im2spec type of encoder–decoder models for mapping structure–property relationships. Finally, our framework allows seamless connection to the first principles modelling with a Python interface on the inferred atomic positions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

An in situ transmission electron microscopy study of the ion irradiation induced amorphisation of silicon by He and Xe

We used transmission electron microscopy with in situ ion irradiation to examine the ion-beam-induced amorphisation of crystalline silicon under irradiation with light (He) and heavy (Xe) ions at room temperature. Analysis of the electron diffraction data reveal the heterogeneous amorphisation mechanism to be dominant in both cases. Moreover, for the differences in the amorphisation curves are discussed in terms of intra-cascade dynamic recovery, and the role of electronic and nuclear loss mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2016

One-Step Synthesis of Zeolite Membranes Containing Catalytic Metal Nanoclusters

Metal-loaded zeolitic membranes are promising candidates as catalytic membrane reactors. We report a one-step synthesis method to synthesize zeolite membranes containing metal nanoclusters, that has advantages in comparison to multistep methods such as impregnation and ion exchange. Pure-silica MFI zeolite-Pt hybrid membranes were prepared by hydrothermal synthesis with addition of 3-mercaptopropyl-trimethoxysilane (MPS) and a platinum precursor. Composition analysis and mapping by energy-dispersive X-ray spectroscopy (EDX) reveal that Pt ions/clusters are uniformly distributed along the membrane cross-section. High-magnification scanning transmission electron microscopy (STEM) analysis shows that Pt metal clusters in the hybrid zeolite membrane have a diameter distribution in the range of 0.5–2.0 nm. In contrast, a pure-silica MFI membrane synthesized from an MPS-free solution shows negligible incorporation of Pt metal clusters. To characterize the properties of the hybrid (zeolite/metal) membrane, it was used as a catalytic membrane reactor (CMR) for high-temperature propane dehydrogenation (PDH) at 600 °C and 1 atm. The results indicate that Pt metal clusters formed within the MFI zeolite membrane can serve as effective catalysts for high-temperature PDH reaction along with H 2 removal via membrane permeation, thereby increasing both conversion and selectivity in relation to a conventional membrane reactor containing an equivalent amount of packed Pt catalyst in contact with an MFI membrane. In conclusion, the hybrid zeolite-Pt CMR also showed stable conversion and selectivity upon extended high-temperature operation (12 h), indicating that encapsulation in the zeolite allowed thermal stabilization of the Pt nanoclusters and reduced catalyst deactivation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes

Electron orbitals are ubiquitous in chemistry for the description of bonding and molecular properties. Furthermore, this article outlines a theoretical framework for the generation and application of orbitals for the analysis of the electronic structure, chemical bonding, and magnetic properties of metal complexes from relativistic quantum chemical wavefunction calculations. Examples from the author’s research of f-element complexes are used to illustrate these concepts, with emphasis on open-shell systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Lunar deep drill apparatus

Proposed as a baseline configuration, this rotary drill apparatus is designed to produce 100-mm diameter holes in the lunar surface at depths up to 50 meters. The drill is intended to acquire samples for scientific analysis, mineral resource location, calibration of electronic exploration devices, and foundation analysis at construction sites. It is also intended to prepare holes for emplacement of scientific instruments, the setting of structural anchors, and explosive methods in excavation and mining activities. Defined as a deep drill because of the modular drill string, it incorporates an automatic rod changer. The apparatus is teleoperated from a remote location, such as earth, utilizing supervisory control techniques. It is thus suitable for unmanned and man-tended operation. Proven terrestrial drilling technology is used to the extent it is compatible with the lunar environment. Augers and drive tubes form holes in the regolith and may be used to acquire loose samples. An inertial cutting removal system operates intermittently while rock core drilling is in progress. The apparatus is carried to the work site by a three-legged mobile platform which also provides a 2-meter feed along the hole centerline, an off-hole movement of approximately .5 meters, an angular alignment of up to 20 deg. from gravity vertical, and other dexterity required in handling rods and samples. The technology can also be applied using other carriers which incorporate similar motion capabilities. The apparatus also includes storage racks for augers, rods, and ancillary devices such as the foot-plate that holds the down-hole tooling during rod changing operations.

Source record↗
DOE OSTI2021

Quantum criticality in Ce 1 - x Sm x Co In 5

Motivated by the possibility of observing the coexistence between magnetism and unconventional superconductivity in heavy-fermion Ce 1-x Sm x CoIn 5 alloys, we studied how the samarium substitution on the cerium site affects the magnetic field-tuned-quantum criticality of stoichiometric CeCoIn 5 by performing specific heat and resistivity measurements. By applying an external magnetic field, we have observed Fermi-liquid to non-Fermi-liquid crossovers in the temperature dependence of the electronic specific heat normalized by temperature and of the resistivity. We obtained the magnetic-field-induced quantum critical point (QCP) by extrapolating to zero temperature the temperature-magnetic field dependence at which the crossovers take place. Furthermore, a scaling analysis of the electronic specific heat is used to confirm the existence of the QCP. We have found that the magnitude of the magnetic-field-induced QCP decreases with increasing samarium concentration. Our analysis of heat capacity and resistivity data reveals a zero-field QCP for x cr ≈0.15, which falls inside the region where Sm ions antiferromagnetism and superconductivity coexist.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Molybdenum Disilicide Oxidation Kinetics in High Temperature Steam

The Fuel Cycle Research and Development program’s Advanced Fuels Campaign is currently supporting a range of experimental efforts aimed at the development and qualification of ‘accident tolerant’ nuclear fuel forms. One route to enhance the accident tolerance of nuclear fuel is to replace the zirconium alloy cladding, which is prone to rapid oxidation in steam at elevated temperatures, with a more oxidation-resistant cladding. Several cladding replacement solutions have been envisaged. The cladding can be completely replaced with a more oxidation resistant alloy, a layered approach can be used to optimize the strength, creep resistance, and oxidation tolerance of various materials, or the existing zirconium alloy cladding can be coated with a more oxidation-resistant material. Molybdenum is one candidate cladding material favored due to its high temperature creep resistance. However, it performs poorly under autoclave testing and suffers degradation under high temperature steam oxidation exposure. Development of composite cladding architectures consisting of a molybdenum core shielded by a molybdenum disilicide (MoSi 2 ) coating is hypothesized to improve the performance of a Mo-based cladding system. MoSi 2 was identified based on its high temperature oxidation resistance in O 2 atmospheres (e.g. air and “wet air”). However, its behavior in H 2 O is less known. This report presents thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and x-ray diffraction (XRD) results for MoSi 2 exposed to 670-1498 K water vapor. Synthetic air (80-20%, Ar-O 2 ) exposures were also performed, and those results are presented here for a comparative analysis. It was determined that MoSi 2 displays drastically different oxidation behavior in water vapor than in dry air. In the 670-1498 K temperature range, four distinct behaviors are observed. Parabolic oxidation is exhibited in only 670-773 K water vapor, a temperature range in which the material pests in dry O 2 environments. From 877-1084 K in water vapor, MoSi 2 undergoes rapid mass gain resulting in oxidation throughout the bulk of the sample at 980 K and 1084 K. The resulting material displays swelling and warping after the 980-1084 K exposures. A pre-passivation heat treatment performed at 1395 K was found capable of producing a coarse SiO 2 layer that limited pesting at lower temperatures in water vapor over the time periods investigated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗