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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 505 records · Page 28
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Orion Artemis-1 Post-Flight Characterization

This abstract discusses the post-flight characterization of the heatshield used in the Orion Artemis-1 mission, which is a significant milestone in human space exploration. The Artemis-1 heatshield is a crucial component designed to protect the spacecraft during re-entry into Earth's atmosphere. It experiences extreme temperatures and forces as it encounters the intense heat generated by the friction between the spacecraft and the atmospheric gases. The post-flight characterization of the Artemis-1 heatshield involves analyzing its surface morphology and elemental composition. This analysis provides valuable insights into the performance and durability of the heatshield during the mission. By utilizing techniques such as Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Spectroscopy (EDX), a detailed examination of the heatshield’s surface features, and elemental composition can be conducted. The SEM analysis offers high-resolution imaging capabilities, enabling detailed observations of the heatshield’s surface morphology. EDX analysis provides elemental analysis, allowing for an assessment of any compositional changes induced by the thermal and environmental conditions experienced during the mission. This information is crucial for understanding the material's response to the extreme conditions and identifying any potential issues or degradation. Furthermore, density profiling analysis is performed to measure density variations across the depth of the heatshield material. This analysis offers insights into the effects of the mission on the heatshield, such as potential ablation, or changes in material porosity. Understanding these density variations helps to evaluate the heatshield's structural integrity and its ability to withstand future missions. This knowledge contributes to the ongoing development of advanced heatshield designs, enhancing their thermal protection capabilities and ensuring the safety of future manned missions to the Moon and beyond.

Tane Boghozian↗
DOE OSTI2025

Metal-organic chemical vapor deposition of MgGeN2 films on GaN and sapphire

MgGeN2 films were synthesized using metal-organic chemical vapor deposition on GaN/c-sapphire templates and c-plane sapphire substrates. Energy-dispersive x-ray spectroscopy was used to estimate the cation composition ratios. To mitigate magnesium evaporation, the films were grown at pyrometer temperature 745 °C with a wafer rotation speed of 1000 rpm. Growth rates were determined by fitting energy-dispersive x-ray spectroscopy spectra to film thicknesses using NIST DTSA-II software. The thickness estimates determined by this method were consistent with scanning transmission electron microscopy measurements done for selected samples. Scanning electron microscopy images revealed faceted surfaces indicative of a tendency toward three-dimensional growth. X-ray diffraction spectra confirmed that the films were highly crystalline and exhibited preferential orientation in alignment with the substrate. Atomic force microscopy measurements show that film thicknesses are consistent across samples grown on both GaN templates and sapphire substrates, with typical roughnesses around 10 nm. Transmittance spectra of films grown on double-side-polished sapphire substrates yielded band gaps of 4.28 ± 0.06 eV for samples exhibiting close-to-ideal stoichiometry. Comparison of the measured spectra with ab initio calculations are in good agreement both near the bandgap and at higher energies where excitation is into higher-lying bands. These findings provide insight into the growth and characterization of MgGeN2, contributing to the development of this material for potential applications in optoelectronics and power electronics.

Hu, Chenxi (ORCID:0000000236299660)↗
DOE OSTI2022

New Clues to the Evolution of Dwarf Carbon Stars From Their Variability and X-Ray Emission

As main-sequence stars with C > O, dwarf carbon (dC) stars are never born alone but inherit carbon-enriched material from a former asymptotic giant branch (AGB) companion. In contrast to M dwarfs in post-mass-transfer binaries, C 2 and/or CN molecular bands allow dCs to be identified with modest-resolution optical spectroscopy, even after the AGB remnant has cooled beyond detectability. Accretion of substantial material from the AGB stars should spin up the dCs, potentially causing a rejuvenation of activity detectable in X-rays. Indeed, a few dozen dCs have recently been found to have photometric variability with periods under a day. However, most of those are likely post-common-envelope binaries, spin–orbit locked by tidal forces, rather than solely spun-up by accretion. Here, we study the X-ray properties of a sample of the five nearest-known dCs with Chandra. Two are detected in X-rays, the only two for which we also detected short-period photometric variability. We suggest that the coronal activity detected so far in dCs is attributable to rapid rotation due to tidal locking in short binary orbits after a common-envelope phase, late in the thermally pulsing (TP) phase of the former C-AGB primary (TP-AGB).

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2005

Space Shuttle Columbia Aging Wiring Failure Analysis

A Space Shuttle Columbia main engine controller 14 AWG wire short circuited during the launch of STS-93. Post-flight examination divulged that the wire had electrically arced against the head of a nearby bolt. More extensive inspection revealed additional damage to the subject wire, and to other wires as well from the mid-body of Columbia. The shorted wire was to have been constructed from nickel-plated copper conductors surrounded by the polyimide insulation Kapton, top-coated with an aromatic polyimide resin. The wires were analyzed via scanning electron microscope (SEM), energy dispersive X-Ray spectroscopy (EDX), and electron spectroscopy for chemical analysis (ESCA); differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA) were performed on the polyimide. Exemplar testing under laboratory conditions was performed to replicate the mechanical damage characteristics evident on the failed wires. The exemplar testing included a step test, where, as the name implies, a person stepped on a simulated wire bundle that rested upon a bolt head. Likewise, a shear test that forced a bolt head and a torque tip against a wire was performed to attempt to damage the insulation and conductor. Additionally, a vibration test was performed to determine if a wire bundle would abrade when vibrated against the head of a bolt. Also, an abrasion test was undertaken to determine if the polyimide of the wire could be damaged by rubbing against convolex helical tubing. Finally, an impact test was performed to ascertain if the use of the tubing would protect the wire from the strike of a foreign object.

McDaniels, Steven J.↗
DOE OSTI2025

Vibrational sum frequency generation spectroscopy reveals the inertness of chromium oxide (001) surfaces

Nanoengineered metal oxides such as Cr(III)-oxide (chromia) films have diverse potential applications in corrosion inhibition, remediation, energy generation, catalysis, data storage, and biological and environmental systems. Concerns about material degradation or oxidation to toxic chromate necessitate an understanding of chromia/aqueous interfaces, beginning with their hydroxylation and hydration behavior. Vibrational sum-frequency generation spectroscopy (vSFG) provides specific molecular-level information about water at the oxide/aqueous junction with high surface selectivity. To overcome the strong absorber problem typical of certain metal oxides in the UV–visible range during nonlinear optical studies, we employed molecular beam epitaxy to deposit transparent, epitaxial nanofilms of Cr 2 O 3 with (001) crystalline orientation on sapphire (Al 2 O 3 (001)) substrates, as confirmed by atomic force microscopy and X-ray diffraction. vSFG spectra of the air and water interfaces of the Cr 2 O 3 (001) films reveal hydroxyl features corresponding to both dissociated and molecular water on the surface. In contrast to the dangling hydroxyls found on the bare Al 2 O 3 (001) substrate, the hydroxyl groups on the deposited Cr 2 O 3 (001) nanofilm do not readily undergo isotopic H/D exchange when exposed to varying forms of D 2 O under ambient conditions. When considering the chemistries of the corresponding trivalent cations in aqueous solution, the finding is at variance with their similar acidities and proton exchange dynamics but consistent with markedly slower inner-sphere water ligand exchange of hexaquo Cr 3+ . This finding challenges the idea that proton and water exchange at the water/Cr₂O₃(001) interface are solely correlated, driven by the strength of metal-bridging oxygen bonds and surface hydroxyl distribution, without direct causation.

Boamah-Agyemang, Mavis D. [Pacific Northwest Natio↗
DOE OSTI2022

Structural and vibrational behavior of 2 H -NbSe 2 at high pressures

In this work, the high-pressure structural and vibrational properties of a layered transition metal dichalcogenide 2 H -NbSe 2 were investigated using single-crystal x-ray diffraction and Raman spectroscopy, demonstrating its structural stability up to 35 GPa. The lattice compressibility changes character from being highly anisotropic at low pressures to largely isotropic at high pressures. Concomitantly, the interatomic bonds demonstrate highly anisotropic compression behavior with the Se-Se interlayer bonds compressing by >20%, while the intramolecular Se-Se distance shows a nonmonotonic pressure dependence with a maximum at-12 GPa. The nearest-neighbor central force lattice vibrational model yields pressure dependencies of the interatomic forces in qualitative agreement with bond length compression, providing insight into the vibrational properties of 2 H -NbSe 2 at high pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Deposition and dielectric characterization of highly oriented V 2 O 5 thin films

The possibility of ferroelectricity in orthorhombic V 2 O 5 thin flms was investigated. Films were deposited via either a chemical solution deposition (CSD) route or by RF magnetron sputtering. Highly (001) oriented V 2 O 5 flms were achieved with both deposition routes at temperatures as low as 300°C. No evidence for ferroelectricity was observed, even in flms which had been doped to provide local nuclei for polarization reversal. Loss originated from mid-gap trap states stemming from oxygen vacancies that were observed with photoluminescence, supplemented by piezoresponse force microscopy measurements. Furthermore, these trap states may have helped mimic ferroelectricity in previous reports on V 2 O 5 .

36 MATERIALS SCIENCE↗
NASA NTRS2008

Microfluidics, Chromatography, and Atomic-Force Microscopy

A Raman-and-atomic-force microscope (RAFM) has been shown to be capable of performing several liquid-transfer and sensory functions essential for the operation of a microfluidic laboratory on a chip that would be used to perform rapid, sensitive chromatographic and spectro-chemical analyses of unprecedentedly small quantities of liquids. The most novel aspect of this development lies in the exploitation of capillary and shear effects at the atomic-force-microscope (AFM) tip to produce shear-driven flow of liquids along open microchannels of a microfluidic device. The RAFM can also be used to perform such functions as imaging liquids in microchannels; removing liquid samples from channels for very sensitive, tip-localized spectrochemical analyses; measuring a quantity of liquid adhering to the tip; and dip-pen deposition from a chromatographic device. A commercial Raman-spectroscopy system and a commercial AFM were integrated to make the RAFM so as to be able to perform simultaneous topographical AFM imaging and surface-enhanced Raman spectroscopy (SERS) at the AFM tip. The Raman-spectroscopy system includes a Raman microprobe attached to an optical microscope, the translation stage of which is modified to accommodate the AFM head. The Raman laser excitation beam, which is aimed at the AFM tip, has a wavelength of 785 nm and a diameter of about 5 m, and its power is adjustable up to 10 mW. The AFM is coated with gold to enable tip-localized SERS.

Anderson, Mark↗
DOE OSTI2023

Shedding Light on the Vibrational Signatures in Halogen‐Bonded Graphitic Carbon Nitride Building Blocks

Abstract The relative contributions of halogen and hydrogen bonding to the interaction between graphitic carbon nitride monomers and halogen bond (XB) donors containing C−X and C≡C bonds were evaluated using computational vibrational spectroscopy. Conventional probes into select vibrational stretching frequencies can often lead to disconnected results. To elucidate this behavior, local mode analyses were performed on the XB donors and complexes identified previously at the M06‐2X/aVDZ‐PP level of theory. Due to coupling between low and high energy C−X vibrations, the C≡C stretch is deemed a better candidate when analyzing XB complex properties or detecting XB formation. The local force constants support this conclusion, as the C≡C values correlate much better with the σ ‐hole magnitude than their C−X counterparts. The intermolecular local stretching force constants were also assessed, and it was found that attractive forces other than halogen bonding play a supporting role in complex formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Probing Pore Size and Connectivity in Porous Silicas Using 13C MAS NMR Spectroscopy of Supercritical Methane

Measuring the pore size and pore-size distributions and exploring the fluid-exchange dynamics between different types of pores in porous materials remains a significant experimental challenge but is critical to understanding catalysis, chromatography, nutrient cycling, and a whole range of geochemical phenomena, including shale gas and tight gas extraction. Here, we present the results of 1D 13 C NMR and 2D exchange spectroscopy (EXSY) NMR investigations of a porous silica using supercritical methane (scCH 4 ) as a direct probe of pore size and fluid exchange between pore types. The results show that the 13 C chemical shift of scCH 4 adsorbed in nanometer-scale silica pores becomes more negative with increasing pore diameter, in agreement with trends reported for gas hydrates, zeolites, MOFs, and clays and other microporous (<10 nm pores) geochemical materials. These 13 C chemical shifts follow a natural log–linear trend with pore size in the vacuum-dried porous silicas studied here, allowing one to predict pore size based on the 13 C chemical shift in dry silica nanopores. The EXSY and 1D 13 C NMR results both show that CH 4 exchanges between pore and bulk fluid environments over rate scales from 0.01 to 1 kHz in vacuum-dried samples and that exchange dynamics must be considered when interpreting 13 C NMR of pore-adsorbed CH 4 . Introducing H 2 O to the system causes the 13 C chemical shift to become more negative with increasing H 2 O content as a result of H 2 O preferentially filling small pores, forcing CH 4 to occupy larger pores that are better connected to the bulk environment. Likewise, the 1D 13 C data show a decreased distribution of exchange rates between pore-adsorbed and bulk CH 4 in the presence of H 2 O.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Measuring the Exciton Binding Energy: Learning from a Decade of Measurements on Halide Perovskites and Transition Metal Dichalcogenides

The exciton binding energy ( E b ) is a key parameter that governs the physics of many optoelectronic devices. At their best, trustworthy and precise measurements of E b challenge theoreticians to refine models, are a driving force in advancing the understanding of a material system, and lead to efficient device design. At their worst, inaccurate E b measurements lead theoreticians astray, sow confusion within the research community, and hinder device improvements by leading to poor designs. Here, this review article seeks to highlight the pros and cons of different measurement techniques used to determine E b , namely, temperature‐dependent photoluminescence, resolving Rydberg states, electroabsorption, magnetoabsorption, scanning tunneling spectroscopy, and fitting the optical absorption. Due to numerous conflicting E b values reported for halide perovskites (HP) and transition metal dichalcogenides (TMDC) monolayers, an emphasis is placed on highlighting these measurements in an attempt to reconcile the variance between different measurement techniques. It is argued that the experiments with the clearest indicators are in agreement on the following values: ≈350–450 meV for TMDC monolayers between SiO 2 and vacuum, ≈150–200 meV for hBN‐encapsulated TMDC monolayers, ≈200–300 meV for common lead‐iodide 2D HPs, and ≈10 meV for methylammonium lead iodide.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Raman and Terahertz Spectroscopy of Low-Frequency Chiral Phonons in Amino Acids

Chiral phonons are mirror-symmetric vibrations with nonzero angular momenta that correspond to twisting and rotational motions of multiple atoms. In chiral crystals, these include low-energy terahertz (THz)-range vibrations of the molecular segments involving dozens of atoms with energies sensitive to molecular chirality. Here, we present spectral signatures of chiral phonons in circularly polarized Raman optical activity (ROA) spectra from enantiomers of amino acid crystals. Along with complementary THz circular dichroism (TCD) measurements, our ROA data reveal several vibrational bands in enantiomers of valine, alanine, tyrosine, and proline between 30 and 150 cm –1 (∼1–4.5 THz) that exhibit opposite intensities. Density functional theory calculations confirm their assignment to twisting and shearing molecular motions. The simultaneous registration of chiral phonon modes by ROA and TCD demonstrates the necessity of these complementary techniques to identify complex mirror-asymmetric vibrational modes and offers new insights into their interactions with circularly polarized light.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Determination of positive anode sheath in anodic carbon arc for synthesis of nanomaterials

In the atmospheric pressure anodic carbon arc, ablation of the anode serves as a feedstock of carbon for production of nanomaterials. It is known that the ablation of the graphite anode in this arc can have two distinctive modes with low and high ablation rates. The transition between these modes is governed by the power deposition at the arc attachment to the anode and depends on the gap between the anode and the cathode electrodes. Probe measurements combined with optical emission spectroscopy are used to analyze the voltage drop between the arc electrodes. These measurements corroborated previous predictions of a positive anode sheath (i.e. electron attracting sheath) in this arc, which appears in both low and high ablation modes. However, the positive anode sheath was determined to be ~3–8 V, significantly larger than ~0.5 V predicted by previous models. Thus, there are apparently other physical mechanisms not considered by these models that force the anode sheath to be electron attracting in both ablation regimes. Another key result is a relatively low electron temperature (~0.6 eV) obtained from OES using a collisional radiative model. This result partially explains a higher arc voltage (~20 V) required to sustain the arc current of 50–70 A than predicted by existing simulations of this discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Theoretical and Experimental Advances in High-Pressure Behaviors of Nanoparticles

Using compressive mechanical forces, such as pressure, to induce crystallographic phase transitions and mesostructural changes while modulating material properties in nanoparticles (NPs) is a unique way to discover new phase behaviors, create novel nanostructures, and study emerging properties that are difficult to achieve under conventional conditions. In recent decades, NPs of a plethora of chemical compositions, sizes, shapes, surface ligands, and self-assembled mesostructures have been studied under pressure by in-situ scattering and/or spectroscopy techniques. As a result, the fundamental knowledge of pressure–structure–property relationships has been significantly improved, leading to a better understanding of the design guidelines for nanomaterial synthesis. In the present review, we discuss experimental progress in NP high-pressure research conducted primarily over roughly the past four years on semiconductor NPs, metal and metal oxide NPs, and perovskite NPs. We focus on the pressure-induced behaviors of NPs at both the atomic- and mesoscales, inorganic NP property changes upon compression, and the structural and property transitions of perovskite NPs under pressure. We further discuss in depth progress on molecular modeling, including simulations of ligand behavior, phase-change chalcogenides, layered transition metal dichalcogenides, boron nitride, and inorganic and hybrid organic–inorganic perovskites NPs. These models now provide both mechanistic explanations of experimental observations and predictive guidelines for future experimental design. Here, we conclude with a summary and our insights on future directions for exploration of nanomaterial phase transition, coupling, growth, and nanoelectronic and photonic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Conformational Structure of Tyrosine, Tyrosyl-Glycine, and Tyrosyl-Glycyl-Glycine by Double Resonance Spectroscopy

We investigated the variation in conformation for the amino acid tyrosine (Y), alone and in the small peptides tyrosine-glycine (YC) and tyrosine-glycine-glycine (YGG), in the gas phase by using UV-UV and IR-UV double resonance spectroscopy and density functional theory calculations. For tyrosine we found seven different conformations, for YG we found four different conformations, and for YGG we found three different conformations. As the peptides get larger, we observe fewer stable conformers, despite the increasing complexity and number of degrees of freedom. We find structural trends similar to those in phenylalanine-glycine glycine (FGG) and tryptophan-glycine-glycine (WGG)j however) the effect of dispersive forces in FGG for stabilizing a folded structure is replaced by that of hydrogen bonding in YGG.

Abo-Riziq, Ali↗
DOE OSTI2024

17 O NMR Spectroscopy Reveals CO 2 Speciation and Dynamics in Hydroxide-Based Carbon Capture Materials

Carbon dioxide capture technologies are set to play a vital role in mitigating the current climate crisis. Solid-state 17 O NMR spectroscopy can provide key mechanistic insights that are crucial to effective sorbent development. In this work, we present the fundamental aspects and complexities for the study of hydroxide-based CO 2 capture systems by 17 O NMR. We perform static density functional theory (DFT) NMR calculations to assign peaks for general hydroxide CO 2 capture products, finding that 17 O NMR can readily distinguish bicarbonate, carbonate and water species. However, in application to CO 2 binding in two test case hydroxide-functionalised metal-organic frameworks (MOFs) – MFU-4l and KHCO 3 -cyclodextrin-MOF, we find that a dynamic treatment is necessary to obtain agreement between computational and experimental spectra. We therefore introduce a workflow that leverages machine-learning force fields to capture dynamics across multiple chemical exchange regimes, providing a significant improvement on static DFT predictions. In MFU-4l, we parameterise a two-component dynamic motion of the bicarbonate motif involving a rapid carbonyl seesaw motion and intermediate hydroxyl proton hopping. For KHCO 3 -CD-MOF, we combined experimental and modelling approaches to propose a new mixed carbonate-bicarbonate binding mechanism and thus, we open new avenues for the study and modelling of hydroxide-based CO 2 capture materials by 17 O NMR.

NMR spectroscopy↗
DOE OSTI2023

Effect of organic electroactive crystallites in a dielectric matrix on the electrical properties of a polymer dielectric

In this work, the effects of inserting chargeable α-quaterthiophene (α4T) crystallites in polystyrene (PS) multilayers used as a transistor gate and capacitor dielectric were investigated. X-ray diffraction (XRD), scanning electron microscopy with energy dispersive x-ray spectroscopy (SEM/EDS), and confocal microscopy indicated the formation of α4T crystallites in the PS matrix. A modified saturation-regime current voltage relationship was used to estimate organic field-effect transistor (OFET) threshold voltage V TH shifting, and in turn the quantities of stored charge that were observed as a result of dielectric charging. The crystallites increased the maximum charge storage capacity as well as the charge retention capability of the dielectrics. Kelvin probe force microscopy (KPFM) showed that charges were localized near the α4T crystallites upon charging. Trilayer experiments validated the charge retention improvement of α4T crystallite-embedded PS dielectrics. The crystallites also improved breakdown characteristics in PS used as a capacitor dielectric, suggesting their application to storage capacitors in addition to OFET logic.

25 ENERGY STORAGE↗
DOE OSTI2023

Multipurpose active scanning probe cantilevers for near-field spectroscopy, scanning tunnel imaging, and atomic-resolution lithography

In this work, we report progress on developing a multipurpose scanning probe cantilever applying gallium nitride nanowires as the probe tip. Gallium nitride nanowires possess high potential as probes due to their straight profile, tunable electrical and optical properties, high Young’s Modulus, durability, and high-yield fabrication process. Their wide bandgap enables them to be pumped to emit ultraviolet pulses which can be used for optical imaging and spectroscopy. They can be doped during growth to be electrically conductive, and their sharp tips obtained during epitaxial growth enable confinement of a high electric field at tip–sample interface. Their sharp tips are obtained during fabrication by their epitaxial growth which eliminates the need for postprocess sharpening that is typically required for standard STM tips. We present results of using gallium nitride nanowires for scanning tunnel microscopy applications of atomic-resolution imaging and lithography, and atomic force microscopy applications of imaging and lithography in vacuum and atmospheric environments.

Engineering↗