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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

New Synthetic Route to 4,6‐Diamino‐5,7‐dinitro‐benzo‐furazan, Important Decomposition Product of 1,3,5‐Triamino‐2,4,6‐trinitrobenzene

The important 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) decomposition byproduct, 4,6-diamino-5,7-dinitro-benzo-furazan (F 1 ), was prepared in a four-step reaction sequence starting with commercially available materials through a key intermediate, 4,6-dichloro-5,7-dinitro-benzo-furazan. The introduction of azido to 4,6-dichloro-benzo-furazan, followed by nitration and amination gave F 1 in good yield. This new method showed a greatly improved yield and ease of purification than previous methods (the total yield was 30%–40% in seven steps). F 1 is a stable yellow solid with a melting point of 308.7°C and a thermal decomposing temperature of 310.3°C (differential scanning calorimetry at 10°C/min heating rate). The solid-state structure was solved by single-crystal X-ray analyses at low temperatures (100 K). The compound crystallizes in a P 2 1 c space group with the formula C 6 H 4 N 6 O 5 •H 2 O with 12 molecules of F 1 /H 2 O in the unit cell. This compound has eluded complete characterization for almost 50 years. With this information, more advanced decomposition models can be created to further improve critical safety margins in handling the energetic material, TATB.

decomposition↗
DOE OSTI2019

The Effect of Shot Peening on Steam Oxidation of 304H Stainless Steel

Shot peening is currently utilized in coal-fired power plant components to mitigate scale exfoliation issues from steamside oxidation of austenitic stainless steel superheater and reheater tubing. To focus on commercially available material, this study exposed quarter-ring specimens cut from two different commercially shot peened type 304H tubes and exposed to 1 bar steam for up to 15,000 h at 550°, 600°, 625°, and 650 °C. Specimens were removed at increments to characterize the oxide thickness and microstructure. The shot peened inner surface generally retained a thin, protective Cr-rich scale with occasional Fe-rich oxide nodules at 550–625 °C. The increased oxidation resistance from shot peening began to degrade at 650 °C after as little as 5,000 h. Cut and polished faces of these specimens formed thick, Fe-rich oxides similar to polished 304H coupons. Surprisingly, the mechanically machined outer surface of the tube specimens performed similarly to the shot peened inner diameter, suggesting it had sufficient cold work to achieve a similar benefit. As a result, electron backscatter diffraction and Vickers-hardness measurements were used to characterize post-exposure changes in underlying microstructure and mechanical properties, respectively, imparted by shot peening.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High Temperature Oxidation Behavior of Ni-based High Entropy Superalloys

A new class of polycrystalline gamma-prime strengthened superalloys with alloy compositions of (wt%) Ni-20Co-13Cr-6Fe-4Al-3W-2Mo-(4-x)Nb-(x)Ti (x = 0,1,2) were subjected to cyclic oxidation exposures in dry air at 800 °C for 3600 h. The alloys were borderline chromia/alumina formers, showing good oxidation resistance relative to commercially available materials of similar composition. While all alloys formed alumina scales initially, only the alloy with the lowest Ti/Nb ratio retained an alumina scale for the duration of the exposure. Formation of a continuous layer of rutile TiO 2 at the alumina/alloy interface is proposed to cause eventual alumina failure for the alloys containing Ti.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Accessing the second electron capacity of MnO 2 by exploring complexation and intercalation reactions in energy dense alkaline batteries

MnO 2 is one of the safest and most abundant electrochemical materials available. It exhibits polymorphism, which has been exploited in many applications especially batteries. In alkaline batteries, γ-MnO 2 is widely used because its proton insertion reaction yields one e - (1st) per Mn at high voltages. It also gives a second (2nd) e - during dissolution-precipitation reactions that occur at lower voltages than the proton insertion; however, these 2nd e - reactions are highly irreversible. Here in this communication, here we explore the reversibility of the 2nd e - reactions with bismuth oxide (Bi 2 O 3 ) and copper (Cu) additives, and cycling in specific potential regions where δ-MnO 2 is the polymorph synthesized electrochemically in-situ from γ-MnO 2 . The use of Bi 2 O 3 and Cu add complexation and intercalation reactions, where presence and/or electrochemical activation of both are essential for reversibility and for capacity retention (50–100%). Attaining 300–610Wh kg -1 against a zinc anode is possible for these batteries, which could promote its use for many applications.

08 HYDROGEN↗
DOE OSTI2022

An Aluminum-Based Metal–Organic Cage for Cesium Capture

Metal–organic cages are a class of supramolecular structures that often require the careful selection of organic linkers and metal nodes. Of this class, few examples of metal–organic cages exist where the nodes are composed of main group metals. Herein, we have prepared an aluminum-based metal–organic cage, H 8 [Al 8 (pdc) 8 (OAc) 8 O 4 ] (Al-pdc-AA), using inexpensive and commercially available materials. The cage formation was achieved via solvothermal self-assembly of solvated aluminum and pyridine-dicarboxylic linkers in the presence of a capping agent, acetic acid. The obtained supramolecular structure was characterized by single-crystal X-ray diffraction (SCXRD), thermogravimetric analysis, and NMR spectroscopy. Based on crystal structure and computational analyses, the cage has a 3.7 Å diameter electron-rich cavity suitable for the binding of cations such as cesium (ionic radius of 1.69 Å). Here, the host–guest interactions were probed with 1 H and 133 Cs NMR spectroscopy in DMSO, where at low concentrations, Cs + binds to Al-pdc-AA in a 1:1 ratio. The binding site was identified from the crystal structure of CsH 7 [Al 8 (pdc) 8 (OAc) 8 O 4 ] (Cs + Al-pdc-AA), and a binding affinity of ~10 6 –10 7 M –1 was determined from NMR titration experiments. The Al-pdc-AA showed improved selectivity for cesium binding over alkali metal cations (Cs + > Rb + > K + >> Na + ~ Li + ). Collectively, the study reports a novel aluminum cage that can serve as a promising host for efficient and selective cesium removal.

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

Tunable Metasurface External-Cavity Quantum Cascade Lasers up to 5.74 THz

Vertical-external-cavity surface-emitting lasers based on amplifying quantum-cascade metasurfaces are demonstrated in the 5–6 THz range for the first time. Enhanced parasitic coupling to lossy surface modes requires updated design guidelines, while elevated losses and lower available material gain limit the scaling of the metasurface period from previous designs. A series of metasurface devices with varying periods employing both uniform and focusing metasurfaces is fabricated and characterized. Reducing the metasurface period below 70% of the free-space wavelength enables devices with superior performance, achieving pulsed operation up to 5.74 THz with peak output powers of 1.3 mW, maximum operating temperatures up to 83 K, and continuous-wave operation up to 54 K with 23 μW of output power. In the best case, single-mode tuning from 5.23–5.73 THz, which corresponds to a 9.1% fractional tuning, is realized with near-Gaussian far-field profiles maintained across the entire range. Finally, these results establish quantum cascade vertical-external-cavity surface-emitting lasers as promising candidates for high-frequency local oscillator applications in heterodyne spectroscopy.

gallium arsenide↗
DOE OSTI2025

Hydrogel-Immobilized Multienzyme Systems for Cell-Free Chemical Bioproduction

Cell-free gene expression systems derived from bacterial lysates enable the expression of biosynthetic pathways from inexpensive and easily prepared DNA templates. These systems hold great promise for modular and on-demand bioproduction of valuable small molecules in resource-limited settings but are constrained in their long-term stability, reusability, and deployability. In this work, we demonstrate that multiple cell-free expressed enzymes can be co-immobilized in biocompatible hydrogels made from poly(ethylene glycol) diacrylate (PEGDA) with added glycerol for enhanced gel integrity. Using small-angle X-ray scattering (SAXS), we show that the mesh size of PEGDA-glycerol hydrogels is comparable to the globular sizes of many proteins and enzymes, which could be used for protein entrapment. We found that the combination between entrapment and chemical ligation of the enzymes was effective to retain proteins. By employing a method for direct fluorescence measurement from hydrogels, we found that proteins can be retained in PEGDA-glycerol for at least a week. By separating the cell-free enzyme expression from the immobilization step, we successfully fabricated enzyme-laden hydrogels with three heterologous cell-free enzymes for the bioconversion of pyruvic acid to malic acid, an industrially valuable and versatile precursor chemical. Both heterologous and endogenous enzymes from the lysate remain functional in photo-cross-linked hydrogels and can be reused for multiple biocatalytic cycles. Moreover, we also found that the immobilized enzymes exhibit up to 1.6-fold higher activity and 2-fold longer lifetimes than free enzymes in liquid reactions. Furthermore, these results could advance the deployment of cell-free synthetic biology because they show that reusable, stable, and durable multienzyme systems can be created using readily available materials and fabrication techniques.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Colossal Volume Contraction in Strong Polar Perovskites of Pb(Ti,V)O 3

The unique physical property of negative thermal expansion (NTE) is not only interesting for scientific research but also important for practical applications. Chemical modification generally tends to weaken NTE. It remains a challenge to obtain enhanced NTE from currently available materials. Herein, we successfully achieve enhanced NTE in Pb(Ti 1-x V x )O 3 by improving its ferroelectricity. With the chemical substitution of vanadium, lattice tetragonality (c/a) is highly promoted, which is attributed to strong spontaneous polarization, evidenced by the enhanced covalent interaction in the V/Ti-O and Pb-O2 bonds from first principles calculations. As a consequence, Pb(Ti 0.9 V 0.1 )O 3 exhibits a nonlinear and much stronger NTE over a wide temperature range with a volumetric coefficient of thermal expansion α v = -3.76 X 10 -5 /ºC (25-550 ºC). Interestingly, an intrinsic giant volume contraction (~3.7%) was obtained at the composition of Pb(Ti 0.7 V 0.3 )O 3 during the ferroelectric-to-paraelectric phase transition, which represents the highest value ever reported. Such volume contraction is well correlated to the effect of spontaneous volume ferroelectrostriction. This study extends the scope of the NTE family and provides an effective approach to explore new materials with large NTE, such as through adjusting the NTE-related ferroelectric property in the family of ferroelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Molecular-channel driven actuator with considerations for multiple configurations and color switching

The ability to achieve simultaneous intrinsic deformation with fast response in commercially available materials that can safely contact skin continues to be an unresolved challenge for artificial actuating materials. Rather than using a microporous structure, here we show an ambient-driven actuator that takes advantage of inherent nanoscale molecular channels within a commercial perfluorosulfonic acid ionomer (PFSA) film, fabricated by simple solution processing to realize a rapid response, self-adaptive, and exceptionally stable actuation. Selective patterning of PFSA films on an inert soft substrate (polyethylene terephthalate film) facilitates the formation of a range of different geometries, including a 2D (two-dimensional) roll or 3D (three-dimensional) helical structure in response to vapor stimuli. Chemical modification of the surface allowed the development of a kirigami-inspired single-layer actuator for personal humidity and heat management through macroscale geometric design features, to afford a bilayer stimuli-responsive actuator with multicolor switching capability.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optically oriented attachment of nanoscale metal-semiconductor heterostructures in organic solvents via photonic nanosoldering

As devices approach the single-nanoparticle scale, the rational assembly of nanomaterial heterojunctions remains a persistent challenge. While optical traps can manipulate objects in three dimensions, to date, nanoscale materials have been trapped primarily in aqueous solvents or vacuum. Here, we demonstrate the use of optical traps to manipulate, align, and assemble metal-seeded nanowire building blocks in a range of organic solvents. Anisotropic radiation pressure generates an optical torque that orients each nanowire, and subsequent trapping of aligned nanowires enables deterministic fabrication of arbitrarily long heterostructures of periodically repeating bismuth-nanocrystal/germanium-nanowire junctions. Heat transport calculations, back-focal-plane interferometry, and optical images reveal that the bismuth nanocrystal melts during trapping, facilitating tip-to-tail “nanosoldering” of the germanium nanowires. These bismuth-semiconductor interfaces may be useful for quantum computing or thermoelectric applications. In addition, the ability to trap nanostructures in oxygen- and water-free organic media broadly expands the library of materials available for optical manipulation and single-particle spectroscopy.

42 ENGINEERING↗
DOE OSTI2023

A scalable membrane electrode assembly architecture for efficient electrochemical conversion of CO2 to formic acid

Abstract The electrochemical reduction of carbon dioxide to formic acid is a promising pathway to improve CO 2 utilization and has potential applications as a hydrogen storage medium. In this work, a zero-gap membrane electrode assembly architecture is developed for the direct electrochemical synthesis of formic acid from carbon dioxide. The key technological advancement is a perforated cation exchange membrane, which, when utilized in a forward bias bipolar membrane configuration, allows formic acid generated at the membrane interface to exit through the anode flow field at concentrations up to 0.25 M. Having no additional interlayer components between the anode and cathode this concept is positioned to leverage currently available materials and stack designs ubiquitous in fuel cell and H 2 electrolysis, enabling a more rapid transition to scale and commercialization. The perforated cation exchange membrane configuration can achieve >75% Faradaic efficiency to formic acid at <2 V and 300 mA/cm 2 in a 25 cm 2 cell. More critically, a 55-hour stability test at 200 mA/cm 2 shows stable Faradaic efficiency and cell voltage. Technoeconomic analysis is utilized to illustrate a path towards achieving cost parity with current formic acid production methods.

08 HYDROGEN↗
DOE OSTI2021

Heavy-ion production of 77 Br and 76 Br

Many radioisotopes with potential medical applications are difficult to produce routinely, especially those on the proton-rich side of the valley of stability. Current production methods typically use light-ion (protons or deuteron) reactions on materials of similar mass to the target radioisotope, which limits the elemental target material available and may require the use of targets with poor thermal properties (as is the case for the production of radiobromine). These reactions may also create significant amounts of proton-rich decay products which require chemical separation from the desired product in a highly radioactive environment. A promising alternative method using heavy-ion fusion-evaporation reactions for the production of the medically relevant bromine radioisotopes 76 Br (t 1/2 = 16.2 h) and 77 Br (t 1/2 = 57.0 h) is presented. Heavy-ion beams of 28 Si and 16 O were used to bombard natural chromium and copper targets just above the Coulomb barrier at the University of Notre Dame's Nuclear Science Laboratory to produce these bromine and precursor radioisotopes by fusion-evaporation reactions. Production yields for these reactions were measured and compared to PACE4 calculations. In addition to using more robust targets for irradiation, a simple physical–chemical separation method is proposed that will lead to very high radiopurity yields. A summary of accelerator facility requirements needed for routine production of these radioisotopes is also presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Solution processed high aspect ratio ultra-long vertically well-aligned ZnO nano scintillators for potential X-ray imaging applications

We report the photon (PL), electron (CL) and X-ray (XEL) induced luminescence characteristics of high aspect ratio ultra-long (~ 50 µm) ZnO nanorods (NRs) and discuss the potential for fast X-ray detection based on the consistent and efficient visible emission (~ 580 nm) from ZnO NRs. Nanostructured ZnO scintillators were rearranged to form a vertically well-aligned NR design in order to help light absorption and coupling resulting in luminescent and fast scintillation properties. The design of the nanorod array combines the key advantages of a low-cost growth technique together with environmentally friendly and widely available materials. A low temperature hydrothermal method was adopted to grow ZnO NRs in one cycle growth and their structural, optical and X-ray scintillation properties were investigated. The relatively short (~ 10 µm) ZnO NRs emitting in the near-band-edge region were found to be almost insensitive to X-rays. On the other hand, the higher XEL response of long ZnO NRs, which is a key parameter for evaluation of materials to be used as scintillators for high quality X-ray detection and imaging, along with a decay time response in the order of ns confirmed promising scintillation properties for fast and high-resolution X-ray detector applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Evaluating aqueous flow battery electrolytes: a coordinated approach

Here, we outline some basic pitfalls in the electrochemical investigation of aqueous metal complexes and advocate for the use of bulk electrolysis in redox flow cells for electrolyte analysis. We demonstrate the methods of operation and performance of a lab scale redox flow battery (RFB), which is assembled from unmodified, commercially available material and cycled with a vanadium electrolyte in order to provide a comparative baseline of expected performance. Common misconceptions about the thermodynamic window for water splitting are addressed and further express the need to develop next-generation aqueous redox flow battery electrolytes. Although non-aqueous electrolytes are a popular approach, they suffer from distinct challenges that limit energy and power density in comparison with aqueous electrolytes. Expanding the scope of aqueous electrolytes to include metal–chelate complexes allows electrolytes to be as tailorable as organic species, while maintaining robust metal-based redox processes. A flow battery assembly and operation guide is provided to help facilitate the use of flow battery testing in the evaluation of next-generation electrolytes.

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

Deep learning of electrochemical CO 2 conversion literature reveals research trends and directions

Large-scale and openly available material science databases are mainly composed of computer simulation results rather than experimental data. Some examples include the Materials Project, Open Quantum Materials Database, and Open Catalyst 2022. Unfortunately, building large-scale experimental databases remains challenging due to the difficulties in consolidating locally distributed datasets. In this work, focusing on the catalysis literature of CO 2 reduction reactions (CO 2 RRs), we present a machine learning (ML)-based protocol for selecting highly relevant papers and extracting important experimental data. First, we report a document embedding method (Doc2Vec) for collecting papers of greatest relevance to the specific target domain, which yielded 3154 CO 2 RR-related papers from six publishers. Next, we developed named entity recognition (NER) models to extract twelve entities related to material names (catalyst, electrolyte, etc.) and catalytic performance (Faradaic efficiency, current density, etc.). Further, among several tested models, the MatBERT-based approach achieved the highest accuracy, with an average F1-score of 90.4% and an F1-score of 95.2% in a boundary relaxation evaluation scheme. The accurate and accelerated NER-based data extraction from a large volume of catalysis literature enables temporal trend analyses of the CO 2 RR catalysts, products, and performances, revealing the potentially effective material space in CO 2 RRs. While this work demonstrates the effectiveness of our ML-based text mining methods for specifically CO 2 RR literature, the methods and approach are applicable to and may be used to accelerate the development of other catalytic chemical reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Outcomes of WPEC SG47 on "Use of Shielding Integral Benchmark Archive and Database for Nuclear Data Validation"

The Working Party on International Nuclear Data Evaluation Co-operation Subgroup 47 (WPECSG47) entitled "Use of Shielding Integral Benchmark Archive and Database for Nuclear Data Validation" was organised from 2019 and 2022 with the objectives to promote more systematic and wider use of shielding benchmark experiments in nuclear data (ND) and transport code validation and development, to provide feedback on the Shielding Integral Benchmark Archive and Database (SINBAD), and to promote its further development in coordination with the Expert Group on Physics of Reactor Systems (EGPRS). Altogether 9 meetings, the large majority (8) held remotely, were organised during the past 3 years to discuss the experience on the use of SINBAD, evaluation of new benchmarks and improvements to be contributed to the database which was severely neglected and lacking maintenance over the past ← 10+ years. Several proposals for new or updated benchmark evaluation were presented and discussed, such as FNG copper, LLNL pulsed spheres, CIAE iron sphere, KFK 1977 gamma measurements, Rez Fe sphere, ASPIS, ORNL Oxygen broomstick, TIARA and others. Complementing the database with new features was also discussed, for example providing the nuclear data sensitivity profiles more systematically would facilitate and better guide the use of data. Information on the geometry, (radiation source) and materials available in CAD format is expected to allow an easier and less error prone reference for computational model preparation and a potential input to CAD based workflows. Inputs for various transport codes and other benchmark data from participants have been shared via the NEA GitLab which could hopefully in the future evolve and form a bases for critically checked and validated benchmark data. Future development of SINBAD will be monitored by EGPRS and the newly created SINBAD Task Force.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Scale-free, programmable design of morphable chain loops of kilobots and colloidal motors

Micron-scale robots require systems that can morph into arbitrary target configurations controlled by external agents such as heat, light, electricity, and chemical environment. Achieving this behavior using conventional approaches is challenging because the available materials at these scales are not programmable like their macroscopic counterparts. To overcome this challenge, we propose a design strategy to make a robotic machine that is both programmable and compatible with colloidal-scale physics. Our strategy uses motors in the form of active colloidal particles that constantly propel forward. We sequence these motors end-to-end in a closed chain forming a two-dimensional loop that folds under its mechanical constraints. We encode the target loop shape and its motion by regulating six design parameters, each scale-invariant and achievable at the colloidal scale. We demonstrate the plausibility of our design strategy using centimeter-scale robots called kilobots . We use Brownian dynamics simulation to explore the large design space beyond that possible with kilobots, and present an analytical theory to aid the design process. Multiple loops can also be fused together to achieve several complex shapes and robotic behaviors, demonstrated by folding a letter shape “M,” a dynamic gripper , and a dynamic pacman . The material-agnostic, scale-free, and programmable nature of our design enables building a variety of reconfigurable and autonomous robots at both colloidal scales and macroscales.

36 MATERIALS SCIENCE↗