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At least 325 records · Page 18

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Comprehensive Evaluation for Protective Coatings: Optical, Electrical, Photoelectrochemical, and Spectroscopic Characterizations

Numerous efficient semiconductors suffer from instability in aqueous electrolytes. Strategies utilizing protective coatings have thus been developed to protect these photoabsorbers against corrosion while synergistically improving charge separation and reaction kinetics. Recently, various photoelectrochemical (PEC) protective coatings have been reported with suitable electronic properties to ensure low charge transport loss and reveal the fundamental photoabsorber efficiency. However, protocols for studying the critical figures of merit for protective coatings have yet to be established. For this reason, we propose four criteria for evaluating the performance of a protective coating for PEC water-splitting: stability, conductivity, optical transparency, and energetic matching. We then propose a flow chart that summarizes the recommended testing protocols for quantifying these four performance metrics. In particular, we lay out the stepwise testing protocols to evaluate the energetics matching at a semiconductor/coating/(catalyst)/liquid interface. Finally, we provide an outlook for the future benchmarking needs for coatings.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Elemental composition of solar energetic particles in 1977 and 1978

The elemental composition of energetic nuclei from seven major solar flare events were measured wit the cosmic ray detector systems aboard the Voyager 1 and 2 spacecraft. The energetic nuclei abundances differ significantly from those of photospheric material. They are enhanced relative to the photonsphere by a factor which is the ratio of abundance of an energetic nuclei species (relative to oxygen) over the corresponding abundance of photospheric material. This factor is common to all events and has a nonmonochromatic characteristic dependence on nuclear charge. This factor is roughly ordered by first ionization potential into two groups of elements, metallics and volatiles.

Cook, W. R.↗

NASA NTRS1990

The effects of the space environment on two aramid materials

Two aramid fibers having closely related chemical structures were chosen for important roles in the first tether to be used to connect pairs of orbiting vehicles. The protective outer jackets of the tethers will consist of woven fibers of poly(m-phenylene isophthalamide), commercially available from du Pont as Nomex. A cylindrical sheath of woven Kevlar 29, whose principal constituent is poly(p-phenylene terephthalamide), will be the load-bearing component for the tethers. Orbiting tethers will be in a hostile environment in which short wavelength electromagnetic radiation and energetic charged particles degrade exposed organic materials. At lower orbiting altitudes atomic oxygen is an especially serious hazard. Studies on the effects of ultraviolet radiation and atomic oxygen on fibers and films of Kevlar and Nomex are in progress. In an experiment to simulate the effects of atomic oxygen in space, small tows of Kevlar and Nomex were mounted in a commercial ashing device filled with oxygen at low pressure. An RF discharge in the instrument dissociated the molecular oxygen producing a strongly oxidizing atmosphere containing O(3P)(sup 4). Erosion was measured in terms of mass loss. Kevlar films were exposed to UV radiation in an apparatus consisting of a small vacuum chamber, 23 cm in diameter, into which a mass spectrometer and a quartz window were incorporated. Samples were exposed under vacuum with a 1000 watt xenon-arc lamp. Volatile products could be monitored with the mass spectrometer during the exposures. Transmission infrared spectra were taken before and after exposure to monitor chemical changes in the films.

Kiefer, Richard L.↗

NASA NTRS1993

Simulated space environmental effects on a polyetherimide and its carbon fiber-reinforced composites

The selection of materials for spacecraft construction requires identification of candidate materials which can perform reliably in the space environment. Understanding the effects of the space environment on the materials is an important step in the selection of candidate materials. This work examines the effects of energetic electrons, thermal cycling, electron radiation in conjunction with thermal cycling, and atomic oxygen on a thermoplastic polyetherimide and its carbon-fiber-reinforced composites. Composite materials made with non-sized fibers as well as materials made with fibers sized with an epoxy were evaluated. The mechanical and thermomechanical properties of the materials were studied and spectroscopic techniques were used to investigate the mechanisms for the observed effects. Considerations for future material development are suggested.

Kern, Kristen T.↗

NASA NTRS2010

Radiolysis and Photolysis of Icy Satellite Surfaces: Experiments and Theory

The transport and exchange of material between bodies in the outer solar system is often facilitated by their exposure to ionizing radiation. With this in mind we review the effects of energetic ions, electrons and UV photons on materials present in the outer solar system. We consider radiolysis, photolysis, and sputtering of low temperature solids. Radiolysis and photolysis are the chemistry that follows the bond breaking and ionization produced by incident radiation, producing, e.g., O2 and H2 from irradiated H2O ice. Sputtering is the ejection of molecules by incident radiation. Both processes are particularly effective on ices in the outer solar system. Materials reviewed include H2O ice, sulfur-containing compounds (such as S02 and S8), carbon~contajning compounds (such as CH4), nitrogen-containing compounds (such as NH3 and N2), and mixtures of those compounds. We also review the effects of ionizing radiation on a mixture of N2 and CH4 gases, as appropriate to Titan's upper atmosphere, where radiolysis and photolysis produce complex organic compounds (tholins).

Cassidy, T.↗

DOE OSTI2021

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Experimental and theoretical studies disagree on the energetics of methane adsorption on carbon materials. However, this information is critical for the rational design and optimization of the structure and composition of adsorbents for natural gas storage. The delicate nature of dispersion interactions, polarization of both the adsorbent and the adsorbate, interplay between H-bonding and tetrel bonding, and induced dipole/Coulomb interactions inherent to methane physisorption require computational treatment at the highest possible level of theory. In this study, we employed the smallest reasonable computational model, a maquette of porous carbon surfaces with a central site for substitution and methane binding. The most accurate predictions of methane adsorption energetics were achieved by electron-correlated molecular orbital theory CCSD(T) and hybrid density functional theory MN15 calculations employing a saturated, all-electron basis set. Here, the characteristic geometry of methane adsorption on a carbon surface (“lander approach”) arises due to bonding interactions of the adsorbent π-system with the proximal H–C bonds of methane, in addition to tetrel bonding between the antibonding orbital of the distal C–H bond and the central atom of the maquette (C, B, or N). The polarization of the electron density, structural deformations, and the comprehensive energetic analysis clearly indicate a ∼3 kJ mol –1 preference for methane binding on the N-substituted maquette. The B-substituted maquette showed a comparable or lower binding energy than the unsubstituted, pure C model, depending on the level of theory employed. The calculated thermodynamic results indicate a strategy for incorporating electron-enriched substitutions (e.g., N) into carbon materials as a way to increase methane storage capacity over electron-deficient (e.g., B) modifications. The thermochemical analysis was revised for establishing a conceptual agreement between the experimental isosteric heat of adsorption and the binding enthalpies from statistical thermodynamics principles.

03 NATURAL GAS↗

DOE OSTI2020

Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials

Understanding material responses to energy deposition from energetic charged particles is important for defect engineering, ion-beam processing, ion-beam analysis and modification, geologic aging, space exploration, and nuclear applications. As an incident ion penetrates a solid, its energy is transferred to electrons and to atomic nuclei of the solid. Much of this electronic energy deposition is subsequently transferred to the atomic structure via electron–phonon (e–ph) coupling, leading to local inelastic thermal spikes in which energy dissipation is influenced by the local environment. In addition, intense ionization can lead to high densities of localized electronic excitations in wide-bandgap materials and ceramics that can affect defect dynamics and atomic mobility. Specifically, energy exchange between electrons and atomic nuclei, along with localized electronic excitations, can lead to substantial competitive (ionization-induced annealing), additive (both electronic and nuclear energy depositions contributing to damage production), and synergistic (more damage than the sums of separate damage processes) effects. Although nonmonotonic effects of the e–ph coupling strength and athermal processes are demonstrated for pre-existing defects and residual damage during ion–solid interactions, there is limited understanding of when such electronic effects must be considered in atomic-scale models of damage production and evolution in a broad variety of materials. Complex ceramics and chemically disordered solid solution alloys with different constituent elements allow a systematic evaluation of defect dynamics and irradiation performance with increasing complexity. Current knowledge regarding tuning of bonding characteristics and chemical disorder to control atomic-level dynamics is reviewed. Although a lack of fundamental understanding obstructs the advancement of reliable predictions for ion beam material modification, it highlights challenges and opens research opportunities. Insights into the complex electronic and atomic correlations with extreme energy deposition will strengthen our ability to design materials and predict ion-irradiation-induced damage in a radiation environment, and they may pave the way to better control fundamental processes and design new material functionalities for advanced technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Porous Janus materials with unique asymmetries and functionality

Porous Janus materials have attracted widespread attention due to their asymmetry in wettability, charge, pore size or structure, thermal/electrical conductivity, and chemical activity, among other properties. Multifunction integration and unique directional manipulation of liquid, ions, or gas within porous Janus materials enable rapid progress in diverse applications such as water-oil separation, fog collection, personal moisture and healthcare management, energy conversion, desalination, sensor devices, and biomedical applications. Additionally, compared with conventional homogeneous materials, porous Janus materials not only showcase superior performance and energetic potential but also open up new applications by virtue of the synergistic or independent effects of asymmetry. This in-depth review systematically analyzes the research progress of porous Janus materials, highlighting fabrication strategies, synergistic/independent work mechanisms, and emerging advanced applications. Finally, ongoing challenges and outlook for the future research of porous Janus materials are presented.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Thermochemistry of Aerospace Materials

The reliability and development of aerospace materials in extreme environments relies on a comprehensive understanding of their thermochemical properties. Such properties are commonly used for equilibrium phase stability calculations of interactions with corrosive environments at very high temperatures. These calculations can lead to in-depth understanding of degradation mechanisms in both coatings and components for applications such as nuclear thermal propulsion and gas turbine engines, both of which are part of NASA’s current R&D focus for improving propulsion systems for aerospace missions. The first part of this talk summarizes and discuss our current thermochemical calculations of the behavior of ceramic-ceramic (cercer) UN-based fuels and their coating systems during nuclear thermal rocket operation. The second part of the talk summarizes and discuss the energetics of reactions of ceramic coating materials and their binary oxide components with silicate melts measured by high temperature reaction calorimetry.

Nuclear Thermal propulsion↗

DOE OSTI2021

Incommensurate transition-metal dichalcogenides via mechanochemical reshuffling of binary precursors

A new family of heterostructured transition-metal dichalcogenides (TMDCs) with incommensurate (“misfit”) spatial arrangements of well-defined layers was prepared from structurally dissimilar single-phase 2H-MoS 2 and 1T-HfS 2 materials. The experimentally observed heterostructuring is energetically favorable over the formation of homogeneous multi-principle element dichalcogenides observed in related dichalcogenide systems of Mo, W, and Ta. The resulting three-dimensional (3D) heterostructures show semiconducting behavior with an indirect band gap around 1 eV, agreeing with values predicted from density functional theory. Results of this joint experimental and theoretical study open new avenues for generating unexplored metal-dichalcogenide heteroassemblies with incommensurate structures and tunable physical properties.

36 MATERIALS SCIENCE↗

NASA NTRS1994

The effect of comet Shoemaker-Levy 9 on Jupiter's synchrotron radiation

Solid material from comet Shoemaker-Levy 9 is expected to modify Jupiter's decimetric radio emission. Electrons passing through dust grains suffer a degradation in their energy, while larger sized material absorbs all electrons impinging on it. If there is enough dust and/or larger sized material in the magnetosphere, the effect on the energetic electrons can be observed via their synchrotron radiation, emitted at microwave frequencies. The planet's radio emission is expected to decrease, and the presence of dust induces a hardening in the radio spectrum. We expect the intensity to decrease immediately after cometary material enters the radiation belts; the radio emission continues to drop for many months as electrons diffuse inwards through a dusty magnetosphere. Radio observations of the planet during and after the cometary impact thus yield information on the amount of cometary material (optical depth of the dust and macroscopic material), impacts between cometary material and Jupiter's ring, and the diffusion process of energetic electrons through the magnetosphere.

De Pater, Imke↗

DOE OSTI2022

Competitive Adsorption of NH 3 and H 2 O in Metal–Organic Framework Materials: MOF-74

Elucidating the interaction between coadsorbed H 2 O and NH 3 in metal–organic frameworks (MOFs) is of paramount importance to uncover mechanistic details of their competitive coadsorption behavior as well as to guide the design of new materials for enhanced NH 3 adsorption in humid environments. Nevertheless, molecular competition between NH 3 and H 2 O within the confined nanopores of MOFs was rarely explored and is poorly understood due to challenges in characterization. Here, we combine in situ infrared spectroscopy with ab initio calculations to unveil the competition of NH 3 and H 2 O for occupying active adsorption sites in the representative MOF-74 material by analyzing the kinetics and energetics of the molecular exchange process. We find that at a high NH 3 /H 2 O ratio, the incoming NH 3 is capable of displacing metal-bound H 2 O and moving it to secondary adsorption sites due to the stronger binding of NH 3 compared with H 2 O. Interestingly, the reverse process of H 2 O displacing metal-bound NH 3 is also possible upon increasing water concentration. Our calculations show that H 2 O exchanging the preabsorbed NH 3 at the metal site is driven not only by a reduced kinetic barrier but also by a favorable energetical state resulting from the formation of water clusters at metal sites and intermolecular H-bonding between the metal-coordinated H 2 O and displaced NH 3 . Our finding emphasizes that the description of molecular occupation in MOFs at equilibrium cannot simply be established by comparing molecules’ binding energies at their strongest binding sites derived by single-component measurements; rather, intermolecular interactions can greatly affect molecular distribution at equilibrium. Furthermore, we show that vibrational modes of adsorbed NH 3 are markedly perturbed upon contact with water molecules, accompanied by a large frequency shift (>30 cm –1 ) and considerable intensity decrease, which arises from the freezing of NH 3 vibrations by coadsorbed H 2 O. As a result, the mechanistic insight obtained through our study sheds light on molecular coadsorption processes in MOFs and helps to assess NH 3 removal efficiency of MOFs containing open-metal sites under realistic conditions, particularly in the presence of humidity.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Ab Initio Study of Energetics, Charge Transfer, and Atomic Structures of FCC Fe/NbC Interfaces with and Without N Doping: From Coherent to Semi-coherent Interfaces

Nitrogen is added to stainless steels to improve their toughness and corrosion resistance. However, it is not well understood how nitrogen may impact the precipitate/matrix interfacial properties. In this work, we consider the (FCC) Fe (001)/NbC (001) interface as a model system to study how interfacial structure, energy, and electron charge are affected by nitrogen using DFT calculations. We compare the structures and energetics of coherent and semi-coherent interfaces by including the elastic contribution component. It is found that nitrogen does not have a significant effect on either the interfacial energy or the atomic arrangement near the interface region. A highly intricate bonding feature is revealed near heterophase interfaces between alloy elements, in which metallic and covalent features are present together with charge transfer. Additionally, the work on determining accurate interfacial energies is at the core of all quantitative precipitation modeling efforts (in particular, in the XMAT Program). In turn, nucleation, growth/dissolution, and coarsening of precipitates contribute critically to the material’s ability to withstand creep, creep fatigue, and other detrimental processes reducing its service life. It is for this reason that developing quantitative understanding of interfaces and their energetics in materials is so important for their development and further improvement.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Radiation Tests of the Extravehicular Mobility Unit Space Suit for the International Space Station Using Energetic Protons

Measurements using silicon detectors to characterize the radiation transmitted through the EMU space suit and a human phantom have been performed using 155 and 250 MeV proton beams at LLUMC. The beams simulate radiation encountered in space, where trapped protons having kinetic energies on the order of 100 MeV are copious. Protons with 100 MeV kinetic energy and above can penetrate many centimeters of water or other light materials, so that astronauts exposed to such energetic particles will receive doses to their internal organs. This dose can be enhanced or reduced by shielding - either from the space suit or the self-shielding of the body - but minimization of the risk depends on details of the incident particle flux (in particular the energy spectrum) and on the dose responses of the various critical organs. Data were taken to characterize the beams and to calibrate the detectors using the beam in a treatment room at LLUPTF, in preparation for an experiment with the same beams incident on detectors placed in a human phantom within the EMU suit. Nuclear interactions of high-energy protons in various materials produce a small flux of highly ionizing, low-energy secondary radiation. Secondaries are of interest for their biological effects, since they cause doses and especially dose-equivalents to increase relative to the values expected simply from ionization energy loss along the Bragg curve. Because many secondaries have very short ranges, they are best measured in passive track detectors such as CR-39. The silicon detector data presented here are intended to supplement the CR-39 data in regions where silicon has greater sensitivity, in particular the portion of the LET spectrum below 5 keV/micron. The results obtained in this study suggest that optimizing the radiation shielding properties of space suits is a formidable task. The naive assumption that adding mass can reduce risk is not supported by the data, which show that reducing the dose delivered at or near the skin by low-energy particles may increase the dose delivered by energetic particles to points deeper in the body.

Zeitlin, C.↗

DOE OSTI2020

Fundamental Phenomena and Applications of Swift Heavy Ion Irradiations

This review concentrates on the specific properties and characteristics of damage structures generated with high-energy ions in the electronic energy loss regime. Irradiation experiments with so-called swift heavy ions (SHIs) find applications in many different fields, with examples presented in ion-track nanotechnology, radiation hardness analysis of functional materials, and laboratory tests of cosmic radiation. The basics of the SHI-solid interaction are described with special attention to processes in the electronic subsystem. The broad spectrum of damage phenomena is exemplified for various materials and material classes, along with a description of typical characterization techniques. This review also presents state-of-the-art modeling efforts that try to account for the complexity of the coupled processes of the electronic and atomic subsystems. Lastly, a brief discussion at the end of this review on SHI phenomena induced by fission fragments in nuclear materials will highlight the relevance of energetic ion irradiation in nuclear technology applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

The low-temperature heat capacity and thermodynamic properties of greigite (Fe 3 S 4 )

Heat capacity measurements provide important insights into the energetic, thermodynamic, and magnetic properties of materials. Herein we report the heat capacity of greigite (Fe 3 S 4 ) from 1.8 to 300 K. Greigite is a magnetic spinel mineral and through a ferromagnetic magnon term, C fsw = B fsw T 3/2 , ferrimagnetic ordering is observed in the low-temperature heat capacity. Using a set of theoretical fits of the experimental data, we calculate the thermodynamic functions, including the standard entropy ($Δ_{0}^{T}$S m °). Greigite is important in iron sulfide formation and reaction pathways in environmental, ore-forming, and technological settings and previous work has measured enthalpies $ΔH_{r}°$ of formation and decomposition to neighboring phases. In this work, the stability of greigite relative to the elements is demonstrated with a negative Gibbs energy ($ΔG_{r}°$) of formation and the stability relative to decomposition products of pyrrhotite (FeS 1.092 ) and pyrite (FeS 2 ) is demonstrated with a positive Gibbs energy ($ΔG_{r}°$) of decomposition. Values of the standard thermodynamic functions C p,m °, $Δ_{0}^{T}$S m °, $Δ_{0}^{T}$H m °, and Φ m ° are tabulated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Numerical simulations of colliding jets in an external wind: application to 3C 75

ABSTRACT The radio galaxy 3C 75 is remarkable because it contains a pair of radio-loud active galaxies, each of which produces a two-sided jet, with the jet beams appearing to collide and merge to the west of the galaxies. Motivated by 3C 75, we have conducted three-dimensional hydrodynamic simulations of jet collisions. We have extended previous studies by modelling the physical properties of the cluster atmosphere, including an external wind, and using realistic jet powers obtained from observational data. We are able to produce a morphology similar to that of 3C 75. The simulations imply that direct contact between the bulk jet flows on the west of the source is required to produce a morphology consistent with 3C 75. We quantify how the merging jets decelerate, how the wind deflects the jets and cocoons, the entrainment of intra-cluster material into the cocoons, the cocoon energetics, and how the jet interactions generate enstrophy. By comparing simulations of pairs of two-sided jets with those of single two-sided sources, we determine how the interaction between two bipolar jets changes their evolution. The unprecedented sensitivity and angular resolution of upcoming observatories will lead to the detection of many more complex sources at high redshift, where interacting jets are expected to be more numerous. The morphology of these complex sources can provide significant insight into the conditions in their environments.

Musoke, G.↗

DOE OSTI2022

Nuclear Data for High Energy Ion Interactions and Secondary Particle Production

Understanding the harmful effects of galactic cosmic rays (GCRs) on space exploration requires a substantial amount of nuclear data. Specifically, the interaction of energetic GCR charged particles with spacecraft materials generates secondary radiations that, through energy deposition, can harm astronauts and electronic systems. By identifying the gaps in our knowledge of the relevant nuclear data – interaction cross sections – and identifying ways to fill those gaps – with measurements, compilations, evaluations, disseminations, reaction modeling, sensitivity studies, and uncertainty quantification – the safety and viability of space exploration can be improved. This work surveys the state of the art in this interdisciplinary field and identifies promising collaborative research topics that have significant potential to advance our understanding of the effects of the space radiation environment on space exploration.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗