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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fabrication and characterization of nanoscale magnesium diboride and tetraboride for propulsion and hydrogen storage applications

Abstract: Boron-loaded propellants have the potential to dramatically increase the performance of solid fuel ramjets, ducted rockets, and hybrid rocket engines. However, difficult ignition of boron decreases the combustion efficiency of these propellants. One approach to solving this problem involves the use of magnesium diboride, MgB2, which ignites easier than boron. Magnesium tetraboride, MgB4, potentially offers greater energetic performance as B has a higher energy density than Mg. However, the effect of the higher boron/metal ratio on the ignition and combustion is unclear. Nanoscale MgB2 particles and quasi 2D structures are promising propellant ingredients, but the oxidation and combustion properties of nanoscale MgB4 remain unknown. Nanoscale magnesium borides are also of interest as precursors for the synthesis of magnesium borohydride, Mg(BH4)2, a promising hydrogen storage material, but hydrogenation of MgB4 has not been studied yet. The objectives of the present work included synthesis, purification, and high-energy ball milling of MgB2 and MgB4 powders as well as investigation of their hydrogen uptake, thermal decomposition, oxidation, and combustion. The powders were fabricated by combustion synthesis and by heating in a tube furnace. The latter method was superior in the synthesis of MgB4. Oxide impurities in the synthesized powders were removed by acid leaching. Nanoscale powders were obtained by ball-mill exfoliation. The hydrogen intake of the obtained magnesium borides was examined at 700 bar and 300 ℃ and did not reveal any advantage of MgB4 over MgB2. Their thermal decomposition and oxidation were investigated with thermogravimetric analysis (TGA), while their combustion was studied using laser ignition and high-speed video recording. TGA has confirmed prior observations of multistep decomposition of magnesium borides, where each step involves formation of a boride with a higher B/Mg ratio and evaporation of formed magnesium. The oxidation rates of the borides are much higher than that of boron at temperatures over 1200 °C for MgB2 and over 900 °C for MgB4. The burning rates of non-milled MgB₂ and MgB₄ powders were much higher than for the used submicron boron. Milling the MgB₂ and MgB₄ powders further increased their burning rates. The milled MgB4 burned 7.5 times faster than submicron boron.

Combustion of metals, Solid fuels, Propellants, Hy↗
DOE OSTI2025

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

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

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Sample Diluter for Detecting Hypergolic Propellants and Other Toxic or Hazardous Gases

Hardware was developed to dilute vapor samples of purged hypergolic propellants (with air) into the range of existing instruments for detection of such toxic vapors. Since these detectors are normally used to monitor at the threshold limit value (TLV), most do not have quantitative capability at percent levels which relate to lower explosion limit (LEL) and fire hazards. For example, the upper limits of Energetic Sciences (ESI) 6000 series detectors used at KSC are 200 parts per million (ppm) for monomethyl hydrazine (MMH) and 500 ppm for nitrogen dioxide (NO2) arising from decomposition of nitrogen tetroxide (N2O4). Orbiter Processing Facility (OPF) personnel servicing Shuttle thrusters need to measure up to 250 ppm MMH and 7,500 ppm NO2 with portable, intrinsically safe instruments. Our objective was to quickly fabricate a sample diluter out of existing materials as a temporary measure while other parallel efforts were conducted to provide a commercial or in-house-developed instrument to detect high propellant levels. A 3 to 1 diluter would bring 500 ppm MMH into the range of the existing fuel ESI, and a 30 to 1 diluter would do the same for NO2. In this way, familiar equipment already available would be used, resulting in minimal paperwork, safety, and training impacts and low cost. An MMH vapor sample-diluter was constructed from a 1/4-inch Kynar tee, along with specially designed lengths of sample and dilution tubing. The sample line was 3 feet of Bev-A-Line 4, 1/4-inch tube leading to the straight run of the tee. The side run of the tee had a 17-inch length of Bev-A-Line 4, 1/4-inch tube, for nominal 3 to 1 dilution. A gas sample bag was prepared and assayed at 113 ppm ppm MMH, and diluted vapor samples were assayed at 39.5 ppm, or a measured dilution of 2.9 to 1. For NO2, a 316 stainless steel (SS) 1/8-inch tee with 49.5 inches of coiled, 1/8-inch outside diameter (OD) 316 SS tubing was used as the sampling end of the dilution system. The side run of the tee was open. The measured dilution ratio, based on the input value of 6,480 ppm NO2, and the average output value of 233 ppm, was 28 to 1. Thus, sample-diluters were successful in diluting concentrated hypergolic propellant vapors, both MMH and N2O4 into the ranges of existing TLV detectors.

Barile, R. G.↗
DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part II: linesweep ALE rezoning for nonconformal block-structured AMR meshes

The simulation of flows presenting contact discontinuities, vorticity, and large variations in spatial scales can be performed in a framework coupling Arbitrary Lagrangian Eulerian (ALE) algorithms and Adaptive Mesh Refinement (AMR). This coupling requires adaptation of ALE rezoning techniques to meshes containing nonconformal nodes arising from both the AMR topology and the junction of mesh blocks. Here, in this paper, we present an ALE rezoning strategy that is compatible with such meshes, and that can also act as a disentangling algorithm. Emphasis is put on an algorithm that respects intrinsic Lagrangian mesh properties in order to preserve accuracy around discontinuities. To that end, we adapt the weighted linesweep algorithm to nonconformal block-structured AMR meshes. Then, we present control parameters introduced in the method for it to be applicable in practical situations. Notably, the method is coupled to a specific metric optimization in order to palliate some shortcomings of the linesweep method. Finally, numerical test cases are presented that feature the capabilities of the ALE-AMR algorithm for flows that present discontinuities, vorticity, and a variety of scales. Notably, we show that our ALE-AMR algorithm gives results at least similar to Euler-AMR, but provides better accuracy in cases where discontinuities are involved, thanks to a method that respects the Lagrangian features of the mesh. Additionally, it enables Euler-AMR-like computations on domains with temporally varying domain boundaries.

Adaptive mesh refinement↗
DOE OSTI2022

Manipulating the oxygen reduction reaction pathway on Pt-coordinated motifs

Electrochemical oxygen reduction could proceed via either 4e - -pathway toward maximum chemical-to-electric energy conversion or 2e - -pathway toward onsite H 2 O 2 production. Bulk Pt catalysts are known as the best monometallic materials catalyzing O 2 -to-H 2 O conversion, however, controversies on the reduction product selectivity are noted for atomic dispersed Pt catalysts. Here, we prepare a series of carbon supported Pt single atom catalyst with varied neighboring dopants and Pt site densities to investigate the local coordination environment effect on branching oxygen reduction pathway. Manipulation of 2e - or 4e - reduction pathways is demonstrated through modification of the Pt coordination environment from Pt-C to Pt-N-C and Pt-S-C, giving rise to a controlled H 2 O 2 selectivity from 23.3% to 81.4% and a turnover frequency ratio of H 2 O 2 /H 2 O from 0.30 to 2.67 at 0.4 V versus reversible hydrogen electrode. Energetic analysis suggests both 2e - and 4e - pathways share a common intermediate of *OOH, Pt-C motif favors its dissociative reduction while Pt-S and Pt-N motifs prefer its direct protonation into H 2 O 2 . By taking the Pt-N-C catalyst as a stereotype, we further demonstrate that the maximum H 2 O 2 selectivity can be manipulated from 70 to 20% with increasing Pt site density, providing hints for regulating the stepwise oxygen reduction in different application scenarios.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local order of orthorhombic weberite-type Y 3 TaO 7 as determined by neutron total scattering and density functional theory calculations

Weberite-type oxides are a family of oxides with A 3 BO 7 stoichiometry that can adopt different space groups depending on chemical composition. There is a discrepancy in previous studies as to whether Y 3 TaO 7 is the orthorhombic C222 1 or the Ccmm space group. Here, we describe the short- and long-range structural properties of weberite-type Y 3 TaO 7 using neutron total scattering data, which has a high sensitivity to the oxygen sublattice. Simultaneous analysis of both short- and long-range structural data via conventional Rietveld and small box modelling demonstrates that Y 3 TaO 7 is best modeled as C222 1 . While the Ccmm describes equally well the long-range structure, pair distribution function analysis revealed that the local atomic configuration can be best modelled as C222 1 . This is corroborated by first-principles calculations that confirm the energetic preference of the C222 1 over Ccmm. Further, neutron total scattering data are reported for the first time for the Y 3 TaO 7 weberite-type ceramics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Inelastic equation of state for solids

In this study, a complete inelastic equation of state (IEOS) for solids is developed based on a superposition of thermodynamic energy potentials. The IEOS allows for a tensorial stress state by including an isochoric hyperelastic Helmholtz potential in addition to the zero-kelvin isotherm and lattice vibration energy contributions. Inelasticity is introduced through the nonlinear equations of finite strain plasticity which utilize the temperature dependent Johnson–Cook yield model. Material failure is incorporated into the model by a coupling of the damage history variable to the energy potentials. The numerical evaluation of the IEOS requires a nonlinear solution of stress, temperature and history variables associated with elastic trial states for stress and temperature. The model is implemented into the ALEGRA shock and multi-physics code and the applications presented include single element deformation paths, the Taylor anvil problem and an energetically driven thermo-mechanical problem.

42 ENGINEERING↗
DOE OSTI2020

The predicted shapes of voids and Xe bubbles in UO 2

Morphology is a fundamental attribute when investigating voids and bubbles in UO 2 . Here we use molecular dynamics and Monte Carlo simulations to predict the lowest energy shapes for voids and bubbles in UO 2 . The energies of the {100}, {110} and {111} surfaces have been calculated and used to predict the equilibrium void shape from Wulff construction. This equilibrium shape is compared to low energy faceted voids exhibiting different relative proportions of each family of terminating surfaces. It is found that the equilibrium Wulff shape does not represent the lowest energy morphology for nm void sizes at temperatures between 300 K and 1200 K. Furthermore, the lowest energy faceted voids are slightly more energetically favourable than spherical voids, and as Xe is added, and bubble pressure increases, the faceted morphology becomes even more favourable than the spherical shape.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accelerated radiation tolerance testing of Ti-based MAX phases

MAX phases have recently attracted significant attention for potential nuclear applications due to their novel properties such as unique hexagonal-compact nanolayered crystal structure, high-machinability due to lower hardness levels compared to conventional ceramics, and high-chemical inertness. In order for MAX phases to be used in nuclear reactors, two aspects deserve detailed investigations: (i) their phase stability at high-temperatures and (ii) microstructural defect formation and recovery induced by energetic particle irradiation. To date, degradation mechanisms of MAX phases at high-temperatures and following irradiation are largely unexplored fields of research. This work focuses on the evaluation of two Ti-based MAX phases – Ti 2 AlC and Ti 3 SiC 2 – within the context of extreme environments. To accomplish this, a one-of-a-kind comparison between neutron irradiations, performed over a decade of research at the High Flux Isotope Reactor (HFIR), and heavy-ion irradiations, carried out in situ in a Transmission Electron Microscope (TEM) at the MIAMI-2 facility, has been conducted. The results show Ti-based MAX phases are prone to accelerated decomposition under the conditions investigated. This questions the hypothesis that MAX phases exhibit high phase stability, especially when used in future nuclear energy systems where energetic particle irradiation is a dominating degradation mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Water accelerated self-healing of hydrophobic copolymers

Previous studies have shown that copolymer compositions can significantly impact self-healing properties. This was accomplished by enhancement of van der Waals (vdW) forces which facilitate self-healing in relatively narrow copolymer compositional range. In this work we report the acceleration of self-healing in alternating/random hydrophobic acrylic-based copolymers in the presence of confined water molecules. Under these conditions competing vdW interactions do not allow H 2 O-diester H-bonding, thus forcing nBA side groups to adapt L-shape conformations, generating stronger dipole-dipole interactions resulting in shorter inter-chain distances compared to ‘key-and-lock’ associations without water. The perturbation of vdW forces upon mechanical damage in the presence of controllable amount of confined water is energetically unfavorable leading the enhancement of self-healing efficiency of hydrophobic copolymers by a factor of three. The concept may be applicable to other self-healing mechanisms involving reversible covalent bonding, supramolecular chemistry, or polymers with phase-separated morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Status and prospects for inertial fusion energy via lasers

Fusion energy is the ultimate clean and limitless energy source, but its development requires overcoming many scientific and technological challenges. For the first time in the 60-year long history of fusion research, ignition and target gain above unity (G>1) were demonstrated in the laboratory at the National Ignition Facility at the Lawrence Livermore National Laboratory in 2022. Turning laser fusion into an energy source requires that the results from single shot experiments be replicated at much higher repetition rates of many shots per second to produce high average power at relatively low cost. Furthermore, this requires the development of new laser technologies, mass production of suitable targets, accurate injection and tracking systems and new materials for the reactor chamber components and final optics. Ultra broadband and deep UV light are laser advances that can dramatically improve the laser energy coupling to the target thereby reducing the laser energy and power requirements.

Fusion energy↗
NASA NTRS1988

Bimodal abundances in the energetic particles of solar and interplanetary origin

This letter reports the first results from an examination of the daily-averaged abundances of the elements from H through Fe as well as electrons and isotopes of He in energetic particles observed in interplanetary space by the ISEE 3 spacecraft over an 8.5 yr period. The abundances of heavy elements such as Fe/O show, for the first time, clear evidence of the presence of two distinct populations of particles. Earlier observations could be interpreted as extreme variations within a single population. The population with enhanced Fe/O shows correlated enhancements in He-3/He-4, p/e, and He/H. This population is consistent with material that has been processed to high temperatures in the impulsively heated regions of solar flares. The second population, with more normal abundances, is probably accelerated from ambient material by coronal and interplanetary shocks.

Reames, Donald V.↗
NASA NTRS1996

NASA's Technical Handbook for Avoiding On-Orbit ESD Anomalies Due to Internal Charging Effects

This paper describes NASA-HDBK-4002, "Avoiding Problems Caused by Spacecraft On-Orbit Internal Charging Effects". The handbook includes a description of internal charging and why it is of concern to spacecraft designers. It also suggests how to determine when a project needs to consider internal spacecraft charging, it contains an electron penetration depth chart, rationale for a critical electron flux criterion, a worst-case geosynchronous electron plasma spectrum, general design guidelines, quantitative design guidelines, and a typical materials characteristics list. Appendices include a listing of some environment codes, electron transport codes, a discussion of geostationary electron plasma environments, a brief description of electron beam and other materials tests, and transient susceptibility tests. The handbook will be in the web page, hftp://standards.nasa.gov. A prior document, NASA TP2361 "Design Guidelines for Assessing and controlling Spacecraft Charging Effects", 1984, is in use to describe mitigation techniques for the effects of surface charging of satellites in space plasma environments. HDBK-4002 is meant to complement 2361 and together, the pair of documents describe both cause and mitigation designs for problems caused by energetic space plasmas.

Whittlesey, Albert↗
DOE OSTI2020

Development of a directly driven multi-shell platform: Laser drive energetics

Simulations predict that directly driven multi-shell targets can provide a robust alternative to conventional high-convergence implosion concepts by coupling two to three times more energy into the final igniting thermonuclear fuel assembly than indirect-drive concepts. The three-shell directly driven Revolver concept [K. Molvig, M. J. Schmitt, B. J. Albright, E.S. Dodd, N.M. Hoffman, G.H. McCall, and S.D. Ramsey, Phys. Rev. Lett. 116, 255003 (2016)] utilizes a design that maximizes laser energy conversion into inward kinetic energy of the outermost ablator shell (~9%) while minimizing the DT fuel convergence (~9) to reduce the mixing of material from the innermost shell into the fuel. Inherent in this design concept is the use of 192 narrow beams (with a 1/e laser beam-to-capsule diameter ratio of 0.33) from the National Ignition Facility laser pointed in a polar direct drive laser configuration. In this paper, we demonstrate that low average laser intensity at the capsule surface (≤300 TW/cm 2 ) limits the measured laser backscatter, indicating that a greater amount of laser energy is coupled into the target. Omega experiments have been performed to determine the coupling of laser energy to the outermost shell of a scaled Revolver target (i.e., the ablator shell) by measuring capsule implosion trajectories and scattered-light fractions for two different drive configurations. Comparisons of simulated shell trajectory and velocity profiles with experimental data obtained from self-emission images show good agreement and are consistent with measured scattered light data. Furthermore, the low levels of scattered light measured are consistent with post-shot simulation results that show high hydro-coupling efficiency. These results strengthen the case for using narrow beams at low intensity to drive large ablator capsules for future direct-drive, multi-shell ignition concepts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Long-term changes in composition of solar particles implanted in extraterrestrial materials

Analysis of lunar surface samples for elements implanted therein by solar corpuscular radiation reveals evidence for the following compositional changes over a time period between 1.5 and 3 Gyr: 50-percent decreases in the ratios He-4/Ar-36 and Xe/Ar-36; a 20-percent increase in the ratio He-3/He-4; a 3-percent increase in the ratio Ne-20/Ne-22; and a 50-percent increase in the ratio N-15/N-14. The causes of these changes are not resolved at this time but may include (1) a change in acceleration conditions of the solar wind, (2) a change in flux of solar energetic particles relative to that of the solar wind, and (3) a change in composition of the solar convective zone. There is good evidence for a long-term decrease in the solar-wind flux.

Kerridge, J. F.↗
DOE OSTI2023

Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a passivating layer on a variety of titanium alloys for structural and functional applications. These oxides tend to be structurally diverse, featuring polymorphic phases, grain boundaries, and amorphous regions that generate a disparate set of unique local environments for hydrogen. Here, we introduce a workflow that can efficiently and accurately navigate this complexity. First, a machine learning force field, trained on ab initio molecular dynamics simulations, was used to generate amorphous configurations. Density functional theory calculations were then performed on these structures to identify local oxygen environments, which were compared against experimental observations. Second, to classify subtle differences across the disordered configuration space, we employ a graph-based sampling procedure. Finally, local hydrogen binding energies and hopping kinetics are computed using exhaustive density functional theory calculations on representative configurations. Here, we leverage this methodology to show that hydrogen binding energetics are described by local oxygen coordination, which in turn is affected by stoichiometry, and form the basis of hopping kinetics and diffusion. Together these results imply that hydrogen incorporation and transport in TiO x can be tailored through compositional engineering, with implications for improving the performance and durability of titanium-derived alloys in hydrogen environments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Synthetic Tuning of Exciton–Phonon Coupling in Janus WS 2(1-x) Se 2x Monolayers Revealed by Resonant Raman Excitation Spectroscopy for Optoelectronic Applications

Janus monolayers, such as WSSe, have broken out-of-plane symmetry and an intrinsic dipole moment, impacting exciton transport, lifetime, and phonon interactions while imbuing piezoelectric, photocatalytic, and Rashba spin-splitting properties to transition metal dichalcogenides (TMDs). The new properties of this atomically thin material can be used for optoelectronic device applications. As TMDs are converted into Janus monolayers, e.g., top selenization of WS2 to WSSe, the bandgap and structure smoothly evolve, impacting not only the formation of excitons but also their complex interactions with different phonon modes. Resonant Raman excitation profiles (REPs) are uniquely well-suited to reveal both excitonic transitions and exciton–phonon coupling. Here, the resonant REPs of $A^{'}_{1}$ WS 2 and A 1 WSSe modes are measured to understand the strength of their coupling with the A, B, and C excitonic bands of a WS2 monolayer throughout its stepwise transformation into Janus WSSe by pulsed laser deposition (PLD) of energetic selenium species. In situ Raman spectroscopy during deposition is used to controllably prepare stable intermediate Janus structures, WS 2(1-x) Se 2x (0 ≤ x ≤ 0.5), for ex situ measurement of their resonant REPs. As x increases, REPs reveal not only pronounced excitonic bands that gradually shift toward lower photon energies but also strong, mode-selective exciton–phonon coupling. First-principles resonant Raman simulations independently predict this spectral behavior and are shown capable of matching the spectrally broadened, experimentally observed REP profiles in this model system, indicating their strong predictive capability for future experiments. The combination of controlled synthesis, REP characterization, and predictive theory employed here demonstrates a powerful pathway to understand and ultimately tune exciton–phonon interactions for future quantum optical devices.

Janus monolayers↗