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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Isotopic and Microstructural Analyses of Opaque Mineral Assemblages and Their Alteration Products Hosted in a Refractory Inclusion

Calcium-aluminum-rich inclusions (CAIs) hosted in primitive meteorites are the oldest solids formed in the Solar System. Some CAIs contain metal nuggets that are complex assemblages of Fe-Ni alloys, along with rare ultra-refractory metals such as platinum group elements (PGEs), and their alteration products such as magnetite, sulfides, and phosphates. Three possible mechanisms proposed to explain the origin of these metal nuggets include condensation in circumstellar settings, condensation in the solar nebula within the CAI-forming region, or crystallization from immiscible metal-silicate melt. However, secondary alteration processes may have also affected some of these assemblages. Additionally, similar metal assemblages observed in chondrules and chondritic matrix indicate that all of these metal nuggets could share common high-temperature origins. These metal assemblages record early Solar System conditions that are reflected in their distinctive chemical composition, mineralogy and microstructures. Here we report a detailed mineralogical, microstructural and oxygen isotopic study of one such metal assemblage hosted in a CAI to understand the physical and chemical settings in which it formed.

Mane, P.↗
DOE OSTI2026

Interfacial Charge Transfer and Substrate-Dependent Oxidation States Drive SMSI Enhancements in Cobalt Oxide Films

Here, we investigated the mechanisms underlying strong metal-support interactions in CO oxidation using model systems where noble metal crystals support reducible, monolayer-thick CoO x films. The effect of the Co oxidation state, film thickness, and substrate identity were studied in varying reaction conditions using ambient pressure X-ray photoelectron spectroscopy. At low O 2 pressures, the same oxide phase forms on both Pt(111) and Au(111) surfaces. But when heated at higher O 2 pressures, the oxide phase depends on the substrate. We found that CoO x /Pt is more active for the CO oxidation reaction than CoO x /Au, even when both surfaces stabilize the same oxide phase. DFT calculations on these and related noble-metal-supported CoO x films reveal an SMSI-induced reactivity enhancement that strongly depends on the oxide film thickness and which is mediated by charge transfer between the metal and oxide. Charge transfer is also found to correlate with the reaction energy and activation barrier for CO oxidation. This effect was found to be greatest for oxide films on Pt, decreasing on other noble metal supports in the order Pt > Pd > Au > Ag, in agreement with the experiments. The role of charge transfer in the activation barriers and reaction energies provides insight into the nature of SMSI-induced catalytic activity, and suggests that the noble metal work function can serve as an indicator for the strength of SMSI effects.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In-situ monitoring for liquid metal jetting using a millimeter-wave impedance diagnostic

Abstract This article presents a millimeter-wave diagnostic for the in-situ monitoring of liquid metal jetting additive manufacturing systems. The diagnostic leverages a T-junction waveguide device to monitor impedance changes due to jetted metal droplets in real time. An analytical formulation for the time-domain T-junction operation is presented and supported with a quasi-static full-wave electromagnetic simulation model. The approach is evaluated experimentally with metallic spheres of known diameters ranging from 0.79 to 3.18 mm. It is then demonstrated in a custom drop-on-demand liquid metal jetting system where effective droplet diameters ranging from 0.8 to 1.6 mm are detected. Experimental results demonstrate that this approach can provide information about droplet size, timing, and motion by monitoring a single parameter, the reflection coefficient amplitude at the input port. These results show the promise of the impedance diagnostic as a reliable in-situ characterization method for metal droplets in an advanced manufacturing system.

42 ENGINEERING↗
DOE OSTI2021

Recent advances in hybrid metal oxide–zeolite catalysts for low-temperature selective catalytic reduction of NOx by ammonia

A hybrid catalytic system comprised of metal oxide and Cu or Fe exchanged zeolite components represents a potential advancement of state-of-the-art for selective catalytic reduction (SCR) of NOx by ammonia, including an elegant solution to the current challenge of improving the low-temperature efficiency of SCR catalysts. The idea is to enable in-situ NO oxidation over metal oxide component and concomitant fast SCR over zeolite component in the so-called “bifunctional mechanism”. This review is presented in the wake of growing interest in this innovative catalytic system. We begin this review by presenting key parameters that contribute to the synergy between metal oxide and zeolite components. Then, we discuss the materials selection for both components and their possible interactions in the system, followed by a summary of recent NH3-SCR investigations over multiple metal oxide–zeolite pairs and additional discussion on pairing techniques potentially explorable in upcoming studies. Finally, we end the review by providing the perspectives on future challenges in the development of this catalytic system.

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

Mechanochemistry-Induced Strong Metal–Support Interactions Construction toward Enhanced Hydrogenation

The construction of strong metal–support interactions (SMSIs) represented an attractive approach to producing supported noble metal nanocatalysts possessing enhanced stability by overlayer encapsulation. The development of facile approaches capable of achieving efficient, controllable, and extensive SMSI overlayer formation, particularly under neat and ambient conditions, is a long-standing challenge. In this work, a mechanochemistry-driven pathway was deployed for efficient and controllable SMSI construction under neat and ambient conditions to customize the capsulation degree and overlayer structures toward enhanced catalysis. The reducibility of the additives and the high interaction efficiency provided by the mechanochemical treatment could afford abundant active intermediates (e.g., Ti 3+ species and oxygen defects) within a short time to induce and tune the overlayer encapsulation. This facile approach could be extensively deployed to TiO2-derived nanocatalysts with diverse phases, diverse reducible metal oxides-involved systems, and different supported noble metal nanoparticles. Enhanced hydrogenation activity was achieved by the as-afforded nanocatalysts upon SMSI construction and further tuned by the encapsulation degree.

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

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1982

High power metallic halide laser

A laser amplification system is disclosed whereby a metallic halide vapor such as copper chloride is caused to flow through a laser amplifier and a heat exchanger in a closed loop system so that the flow rate is altered to control the temperature rise across the length of the laser amplifier. The copper atoms within the laser amplifier should not exceed a temperature of 3000 K, so that the number of copper atoms in the metastable state will not be high enough to prevent amplification in the amplifier. A molecular dissociation apparatus is provided at the input to the laser amplifier for dissociating the copper chloride into copper atoms and ions and chlorine atoms and ions. The dissociation apparatus includes a hollow cathode tube and an annular ring spaced apart from the tube end. A voltage differential is applied between the annular ring and the hollow cathode tube so that as the copper chloride flows through, it is dissociated into copper and chlorine ions and atoms.

Pivirotto, T. J.↗
DOE OSTI2020

Cooperative chemical adsorption of acid gases in functionalized metal-organic frameworks

A system and method for acid gas separations using porous frameworks of metal atoms coordinatively bound to polytopic linkers that are functionalized with basic nitrogen ligands that expose nitrogen atoms to the pore volumes forming adsorption sites. Adjacent basic nitrogen ligands on the metal-organic framework can form an ammonium from one ligand and a carbamate from the other. The formation of one ammonium carbamate pair influences the formation of ammonium carbamate on adjacent adsorption sites. Adsorption of acid gas at the adsorption sites form covalently linked aggregates of more than one ammonium carbamate ion pair. The acid gas adsorption isotherm can be tuned to match the step position with the partial pressure of acid gas in the gas mixture stream through manipulation of the metal-ligand bond strength by selection of the ligand, metal and polytopic linker materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cooperative chemical adsorption of acid gases in functionalized metal-organic frameworks

A system and method for acid gas separations using porous frameworks of metal atoms coordinatively bound to polytopic linkers that are functionalized with basic nitrogen ligands that expose nitrogen atoms to the pore volumes forming adsorption sites. Adjacent basic nitrogen ligands on the metal-organic framework can form an ammonium from one ligand and a carbamate from the other. The formation of one ammonium carbamate pair influences the formation of ammonium carbamate on adjacent adsorption sites. Adsorption of acid gas at the adsorption sites form covalently linked aggregates of more than one ammonium carbamate ion pair. The acid gas adsorption isotherm can be tuned to match the step position with the partial pressure of acid gas in the gas mixture stream through manipulation of the metal-ligand bond strength by selection of the ligand, metal and polytopic linker materials.

Long, Jeffrey R.↗
NASA NTRS1997

The Calculation of Accurate Metal-Ligand Bond Energies

The optimization of the geometry and calculation of zero-point energies are carried out at the B3LYP level of theory. The bond energies are determined at this level, as well as at the CCSD(T) level using very large basis sets. The successive OH bond energies to the first row transition metal cations are reported. For most systems there has been an experimental determination of the first OH. In general, the CCSD(T) values are in good agreement with experiment. The bonding changes from mostly covalent for the early metals to mostly electrostatic for the late transition metal systems.

Bauschlicher, Charles W.↗
NASA NTRS1989

Analysis of the plugging of the systems autonomy demonstration project brassboard filters

A fine gray powder was clogging the brassboard filters. The powder appeared to be residue from a galvanic corrosive attack by ammonia of the aluminum and stainless steel components in the system. The corrosion was caused by water and chlorine that had entered into the system and combined with the ammonia. This combination made an electrolyte and a corrosive agent of the ammonia that attacked the metals in the system. The corroded material traveled through the system with the ammonia and clogged the filters. Key conclusions are: the debris collecting in the filters is a by-product of galvanic corrosion; the debris is principally corroded aluminum and stainless from the system; and galvanic corrosion occurred from water and chlorine that entered the system during normal and/or extreme operating and servicing conditions. Key recommendations are: use only one metal in the ammonia system-titanium, aluminum, or stainless steel; make the system as air-tight as possible (replace fittings with welded joints); and replace electron paramagnetic resonance (EPR) O-rings with neoprene O-rings, and do not use freon to clean system components.

Clay, John C.↗
DOE OSTI2022

Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals

Several studies suggest that metal ordering within metal–organic frameworks (MOFs) is important for understanding how MOFs behave in relevant applications; however, these siting trends can be difficult to determine experimentally. To garner insight into the energetic driving forces that may lead to nonrandom ordering within heterometallic MOFs, we employ density functional theory (DFT) calculations on several bimetallic metal–organic crystals composed of Nd and Yb metal atoms. We also investigate the metal siting trends for a newly synthesized MOF. Our DFT-based energy of mixing results suggest that Nd will likely occupy sites with greater access to electronegative atoms and that local homometallic domains within a mixed-metal Nd–Yb system are favored. We also explore the use of less computationally extensive methods such as classical force fields and cluster expansion models to understand their feasibility for large system sizes. Here, this study highlights the impact of metal ordering on the energetic stability of heterometallic MOFs and crystal structures.

energy of mixing↗
NASA NTRS2007

High Temperature Stability of Dissimilar Metal Joints in Fission Surface Power Systems

Future generations of power systems for spacecraft and lunar surface systems will likely require a strong dependence on nuclear power. The design of a space nuclear power plant involves integrating together major subsystems with varying materia1 requirements. Refractory alloys are repeatedly considered for major structural components in space power reactor designs because refractory alloys retain their strength at higher temperatures than other classes of metals. The relatively higher mass and lower ductility of the refractory alloys make them less attractive for lower temperature subsystems in the power plant such as the power conversion system. The power conversion system would consist more likely of intermediate temperature Ni-based superalloys. One of many unanswered questions about the use of refractory alloys in a space power plant is how to transition from the use of the structural refractory alloy to more traditional structural alloys. Because deleterious phases can form when complex alloys are joined and operated at elevated temperatures, dissimilar material diffusion analyses of refractory alloys and superalloys are needed to inform designers about options of joint temperature and operational lifetime. Combinations of four superalloys and six refractory alloys were bonded and annealed at 1150 K and 1300 K to examine diffusional interactions in this study. Joints formed through hot pressing and hot isostatic pressing were compared. Results on newer alloys compared favorably to historical data. Diffusional stability is promising for some combinations of Mo-Re alloys and superalloys at 1150 K, but it appears that lower joint temperatures would be required for other refractory alloy couples.

Locci, Ivan E.↗
DOE OSTI2023

Magnetism and quantum melting in moiré-material Wigner crystals

Recent experiments have established that semiconductor-based moir´e materials can host incompressible states at a series of fractional moir´e-miniband fillings. These states have been identified as generalized Wigner crystals in which electrons localize on a subset of the available triangular-lattice moir´e superlattice sites. In this article, we use momentum-space exact diagonalization to investigate the many-body ground state evolution at rational fillings from the weak-hopping classical lattice gas limit, in which only spin degrees-of-freedom are active at low energies, to the strong-hopping metallic regime where the Wigner crystals melt. We specifically address the nature of the magnetic ground states of the generalized Wigner crystals at fillings ν = 1/3 and ν = 2/3.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Bismuth Propellant Feed System Development at NASA-MSFC

NASA-MSFC has been developing liquid metal propellant feed systems capable of delivering molten bismuth at a prescribed mass flow rate to the vaporizer of an electric thruster. The first such system was delivered to NASA-JPL as part of the Very High Isp Thruster with Anode Layer (VHITAL) program. In this system, the components pictured were placed in a vacuum chamber and heated while the control electronics were located outside the chamber. The system was successfully operated at JPL in conjunction with a propellant vaporizer, and data was obtained demonstrating a new liquid bismuth flow sensing technique developed at MSFC. The present effort is aimed at producing a feed-system for use in conjunction with a bismuth-fed Hall thruster developed by Busek Co. Developing this system is more ambitious, however, in that it is designed to self-contain all the control electronics inside the same vacuum chamber as an operating bismuth-fed thruster. Consequently, the entire system, including an on-board computer, DC-output power supplies, and a gas-pressurization electro-pneumatic regulator, must be designed to survive a vacuum environment and shielded to keep bismuth plasma from intruding on the electronics and causing a shortcircuit. In addition, the hot portions of the feed system must be thermally isolated from the electronics to avoid failure due to high heat loads. This is accomplished using a thermal protection system (TPS) consisting of multiple layers of aluminum foil. The only penetrations into the vacuum chamber are an electrically isolated (floating) 48 VDC line and a fiberoptic line. The 48 VDC provides power for operation of the power supplies and electronics co-located with the system in the vacuum chamber. The fiberoptic Ethernet connection is used to communicate user-input control commands to the on-board computer and transmit real-time data back to the external computer. The partially assembled second-generation system is shown. Before testing at Busek, a more detailed flow sensor calibration will be performed to accurately quantify the flow monitoring capabilities. This effort is funded under a Technology Innovation Program (TIP) award from NASA-MSFC's Technology Transfer office and performed under SAA8-061060.

Polzin, Kurt A.↗
NASA NTRS1985

A computer controlled mass spectrometer system for investigating the decomposition of non-metallic materials under atmospheric conditions

A PDP 11/23 quadrupole mass spectrometer system was coupled to a nondiscriminating gas inlet system permitting gases at atmospheric pressure to be admitted into a high vacuum chamber containing the ion source of the mass spectrometer without separation of the gaseous components. The resolution of related software problems has resulted in a convenient computer-mass spectrometer system capable of generating masses, relative intensities and related data on the gaseous products resulting from the atmospheric thermal decomposition of nonmetallic materials.

Thompson, J. M.↗