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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Resolving local ordering and structure in Mn x Ge 1- x Te alloys through thermodynamic ensembles of pair distribution functions

Characterizing local bonding environments in complex materials is essential for understanding and optimizing their properties. Equally as important is the ability to predict local motifs as a function of synthesis conditions, enhancing chemists’ ability to design properties into materials. In this study, we present an approach to leverage statistical mechanics to generate temperature- and energy-informed ensemble averaged pair distribution functions (PDFs). This method, which we have named Thermodynamic Ensemble Averages of PDFs for Ordering and Transformations (TEAPOT), utilizes density functional theory (DFT) to relax supercells while incorporating energetic penalties for local order, enabling accurate and computationally efficient analysis of local structure. We apply this method to the neutron PDF measurements of the pseudobinary MnTe–GeTe (MGT) alloy, demonstrating its capability to resolve complex local distortions and chemical ordering. Our results reveal detailed insights into phase transformations and local distortions driven by Mn substitution. For compositions that globally present as rock salt, our analysis reveals that Ge coordination geometry is heavily impacted by synthesis temperature. We propose that high temperature synthesis conditions promote a lowered Ge polyhedra distortion, promoting high charge carrier mobility due to the alignment of local and global structure. Incorporating statistical mechanics and computation into experimental analysis thus guides synthesis of tailored local structure.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Compact Cryogenic Environment for In Situ Neutron Diffraction Under Mechanical Loading

Understanding the deformation mechanisms of materials at cryogenic temperatures is crucial for cryogenic engineering applications. In situ neutron diffraction is a powerful technique for probing such mechanisms under cryogenic conditions. In this study, we present the development of a compact cryogenic environment (CCE) designed to facil-itate in situ neutron diffraction experiments under mechanical loading at tempera-tures as low as 77 K. The CCE features a polystyrene foam cryogenic chamber, alumi-num blocks serving as neutron-transparent cold sinks, a liquid nitrogen dosing system for cryogen delivery, a nitrogen gas flow control system for thermal management, a process controller for temperature control, and a pair of thermally isolated grip adapt-ers for mechanical testing. The CCE achieves reliable temperature control with mini-mal neutron attenuation. Utilizing this setup, we conducted three in situ neutron dif-fraction tensile tests on a 316L stainless steel at 77 , 173 , and 298 K, respectively. The results highlight the pronounced effects of cryogenic temperatures on the material's deformation mechanisms, underscoring both the significance of cryogenic deformation studies and the effectiveness of the CCE.

Yu, Dunji [ORNL] (ORCID:0000000189467851)↗
NASA NTRS2015

New Insights on Subsurface Imaging of Carbon Nanotubes in Polymer Composites via Scanning Electron Microscopy

Despite many studies of subsurface imaging of carbon nanotube (CNT)-polymer composites via scanning electron microscopy (SEM), significant controversy exists concerning the imaging depth and contrast mechanisms. We studied CNT-polyimide composites and, by threedimensional reconstructions of captured stereo-pair images, determined that the maximum SEM imaging depth was typically hundreds of nanometers. The contrast mechanisms were investigated over a broad range of beam accelerating voltages from 0.3 to 30 kV, and ascribed to modulation by embedded CNTs of the effective secondary electron (SE) emission yield at the polymer surface. This modulation of the SE yield is due to non-uniform surface potential distribution resulting from current flows due to leakage and electron beam induced current. The importance of an external electric field on SEM subsurface imaging was also demonstrated. The insights gained from this study can be generally applied to SEM nondestructive subsurface imaging of conducting nanostructures embedded in dielectric matrices such as graphene-polymer composites, silicon-based single electron transistors, high resolution SEM overlay metrology or e-beam lithography, and have significant implications in nanotechnology.

Zhao, Minhua↗
DOE OSTI2020

Design of super-strong and thermally stable nanotwinned Al alloys via solute synergy

Al alloys have widespread industrial applications. However, their mechanical strength is often much lower than steels. Here, we investigate the influence of solutes on achieving ultrahigh strength and thermal stability of nanotwinned Al alloys. In situ micropillar compression tests show the addition of a small amount of Ti can significantly increase the mechanical strength of Al–Ni alloys to 2 GPa. Deformation induced detwinning, Ni segregation and grain coarsening as discovered in binary Al–Ni alloys are mostly absent in the ternary Al–Ni–Ti alloys. Moreover, the ternary Al–Ni–Ti alloys have outstanding thermal stability. Density function theory calculations reveal the synergetic pinning effect of Ni–Ti solute pairs on incoherent twin boundaries. This study demonstrates that the proper selection of synergistic solute pairs is critical to improve the thermal stability and mechanical properties of nanotwinned Al alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanics of Dynamic and Deformable DNA Nanostructures

In DNA nanotechnology, DNA molecules are designed, engineered, and assembled into arbitrary-shaped architectures with predesigned functions. Static DNA assemblies often have delicate designs with structural rigidity to overcome thermal fluctuations. Dynamic structures reconfigure in response to external cues, which have been explored to create functional nanodevices for environmental sensing and other applications. However, the precise control of reconfiguration dynamics has been a challenge due partly to flexible single-stranded DNA connections between moving parts. Deformable structures are special dynamic constructs with deformation on double-stranded parts and single-stranded hinges during transformation. These structures often have better control in programmed deformation. However, related deformability and mechanics including transformation mechanisms are not well understood or documented. In this review, we summarize the development of dynamic and deformable DNA nanostructures from a mechanical perspective. We present deformation mechanisms such as single-stranded DNA hinges with lock-and-release pairs, jack edges, helicity modulation, and external loading. Theoretical and computational models are discussed for understanding their associated deformations and mechanics. We elucidate the pros and cons of each model and recommend design processes based on the models. The design guidelines should be useful for those who have limited knowledge in mechanics as well as expert DNA designers.

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

ON-OFF neuromorphic ISING machines using Fowler-Nordheim annealers

We introduce NeuroSA, a neuromorphic architecture specifically designed to ensure asymptotic convergence to the ground state of an Ising problem using a Fowler-Nordheim quantum mechanical tunneling based threshold-annealing process. The core component of NeuroSA consists of a pair of asynchronous ON-OFF neurons, which effectively map classical simulated annealing dynamics onto a network of integrate-and-fire neurons. The threshold of each ON-OFF neuron pair is adaptively adjusted by an FN annealer and the resulting spiking dynamics replicates the optimal escape mechanism and convergence of SA, particularly at low-temperatures. To validate the effectiveness of our neuromorphic Ising machine, we systematically solved benchmark combinatorial optimization problems such as MAX-CUT and Max Independent Set. Across multiple runs, NeuroSA consistently generates distribution of solutions that are concentrated around the state-of-the-art results (within 99%) or surpass the current state-of-the-art solutions for Max Independent Set benchmarks. Furthermore, NeuroSA is able to achieve these superior distributions without any graph-specific hyperparameter tuning. For practical illustration, we present results from an implementation of NeuroSA on the SpiNNaker2 platform, highlighting the feasibility of mapping our proposed architecture onto a standard neuromorphic accelerator platform.

42 ENGINEERING↗
NASA NTRS2009

Test Rack Development for Extended Operation of Advanced Stirling Convertors at NASA Glenn Research Center

The U.S. Department of Energy (DOE), Lockheed Martin Space Company (LMSC), Sun power Inc., and NASA Glenn Research Center (GRC) have been developing an Advanced Stirling Radioisotope Generator (ASRG) for use as a power system on space science missions. This generator will make use of free-piston Stirling convertors to achieve higher conversion efficiency than currently available alternatives. NASA GRC's support of ASRG development includes extended operation testing of Advanced Stirling Convertors (ASCs) developed by Sunpower Inc. In the past year, NASA GRC has been building a test facility to support extended operation of a pair of engineering level ASCs. Operation of the convertors in the test facility provides convertor performance data over an extended period of time. Mechanical support hardware, data acquisition software, and an instrumentation rack were developed to prepare the pair of convertors for continuous extended operation. Short-term tests were performed to gather baseline performance data before extended operation was initiated. These tests included workmanship vibration, insulation thermal loss characterization, low-temperature checkout, and fUll-power operation. Hardware and software features are implemented to ensure reliability of support systems. This paper discusses the mechanical support hardware, instrumentation rack, data acquisition software, short-term tests, and safety features designed to support continuous unattended operation of a pair of ASCs.

Dugala, Gina M.↗
DOE OSTI2024

The Acetylene Bridge in Intramolecular Singlet Fission: A Boon or A Nuisance?

Various analogues of the alkylsilylacetylene group are frequently used as auxiliary groups to enhance the solubility and stability of the acene dimer core, widely used as platforms to investigate intramolecular singlet fission (iSF) mechanisms. However, while in the 2,2’-linked dimers they are primarily auxiliary groups, these are essential fragments of the bridging units in 6,6’/5,5’-linked dimers, the two preferred choices for dimerization. The starkly different iSF dynamics observed in the two variants raise the question of what role the acetylene bridges play. Here, we systematically designed a set of (oligo-)para-phenylene bridged 2,2’-linked pentacene dimers with an additional acetylene fragment in the bridging unit to mimic the structure of 6,6’-linked dimers. Contrasting the results with previously reported analogous 2,2’-linked and 6,6’-linked pentacene dimers reveals that the acetylene bridges contribute to significant conformational freedom. This effect provides a mechanism to promote spin evolution within the triplet pair to achieve free triplets but also offers new parasitic pathways for triplet-pair recombination, revealing that this structural motif can be both a boon and a nuisance. Additionally, our analysis reveals that these bridges directly modify the electronic states, highlighting significant pitfalls of the standard chromophore-bridge-chromophore framework used to design and interpret photophysics of iSF materials.

14 SOLAR ENERGY↗
DOE OSTI2022

Divergent C–H Amidations and Imidations by Tuning Electrochemical Reaction Potentials

Electrochemical C–H functionalizations are attractive transformations, as they are capable of avoiding the use of transition metals, pre-oxidized precursors, or suprastoichiometric amounts of terminal oxidants. Herein an electrochemically tunable method was developed that enabled the divergent formation of cyclic amines or imines by applying different reaction potentials. Detailed cyclic voltammetry analyses, coupled with chronopotentiometry experiments, were carried out to provide insight into the mechanism, while atom economy was assessed through a paired electrolysis. Finally, selective C–H amidations and imidations were achieved to afford five- to seven-membered sulfonamide motifs that could be employed for late-stage modifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Experiment design for the neutron irradiation of $\mathrm{PM-HIP}$ alloys for nuclear reactors

Here, this article describes the design of an Advanced Test Reactor (ATR) drop-in neutron irradiation experiment aiming to directly compare the performance of nuclear structural alloys fabricated by powder metallurgy with hot isostatic pressing (PM-HIP) against conventional casting or forging. There is growing interest in PM-HIP alloys for nuclear applications because of their microstructural uniformity, superior mechanical properties, and reduced dependence on welding and machining, compared to cast/forged alloys. Nuclear code-qualification of PM-HIP alloys requires neutron irradiation testing to demonstrate performance under relevant conditions. In this experiment, six nuclear structural alloys were irradiated: Ni-based alloys 625 and 690, Grade 91 ferritic steel, SA508 pressure vessel steel, and 304L and 316L austenitic stainless steels. The experiment is assembled into seven capsules in four test trains and irradiated in three ATR inboard A positions. Both the PM-HIP and cast/forged versions of each alloy were irradiated under nearly identical conditions for comparative purposes, to target doses of 1 ± 0.2 and 3 ± 0.2 dpa at temperatures of 300 ± 50 °C and 400 ± 50 °C. A thorough description of the experiment design and thermal, structural and neutronic analyses performed to ensure the targeted irradiation conditions are met is provided. Specimens were configured as small disks, compact tension specimens and tensile bars to facilitate post-irradiation examination (PIE) that will include mechanical testing, microstructure characterization, and fracture toughness testing. Given the considerations for ASTM standardized mechanical testing, comparative fluence and temperature across specimen pairs, and comprehensive PIE planning herein, this work serves as a template for future nuclear materials qualification experiment designs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

One-step production of renewable adipic acid esters from mucic acid over an Ir–ReO x /C catalyst with low Ir loading

The production of adipic acid, a large-volume platform chemical, from biomass represents a petroleum-free route to manufacturing nylon and other polymers more sustainably. In this study, a one-step conversion of bioderived mucic acid to adipates is reported over a heterogeneous, bifunctional Ir–ReO x /C catalyst via deoxydehydration (DODH) and catalytic transfer hydrogenation (CTH) using isopropanol as a green solvent and reductant. With very low Ir content (0.05 wt%), the catalyst provides a low-cost option for the tandem DODH–CTH process, while still enabling reuse and regeneration for at least five cycles. The reported catalytic system generates adipates in good yield (63%) without the need for additives (acids or halogens) or high pressure H 2 . Through model reactions and spectroscopic analyses, a bifunctional DODH–CTH mechanism was supported, with the Re VI/IV redox pair as the active DODH species and Ir0 saturating the dialkene intermediate via CTH. Thermal treatment in catalyst preparation and regeneration was optimized to limit metal leaching while maintaining good activity. Further, the present work outlines a one-step deoxygenation of an aldaric acid substrate from biomass using a bimetallic catalyst of low noble metal content to an important monomer for the polymer industry. This system facilitates use in future syntheses of sustainable chemicals from renewable oxygenates where the catalyst is reusable and affordable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Superconductor to exciton condensate transition in a model copper-oxide material

Abstract Superconductivity and exciton condensation are fundamental phenomena in condensed matter physics, associated with the condensation of electron–electron and electron–hole pairs, respectively, into coherent quantum states. In this study, we present evidence of a superconductor to exciton condensate transition within the context of the three-band Hubbard model of copper-oxide-like materials. As the electron–electron repulsion increases, the superconducting phase is superseded by exciton condensation. In support of theoretical predictions—not yet realized experimentally—we observe the coexistence of the two condensates in the vicinity of the transition where the quantum states become a superposition of electron–electron and electron–hole condensates. Coexistence is rigorously computed from large eigenvalues and their eigenvectors in both the two-electron reduced density matrix (2-RDM) and the particle-hole RDM, which we obtain from a direct variational ground-state energy minimization with respect to the 2-RDM by semidefinite programming. We further discern that adjacent d orbitals and intervening p orbitals facilitate electron–electron pairing between copper orbitals, thereby supporting the superexchange mechanism for superconductivity. These observations suggest the feasibility of witnessing a superconductor to exciton condensate transition in copper-oxide analogs, bearing significant implications for identifying materials conducive to efficient transport processes.

Schouten, Anna O. (ORCID:0000000264255219)↗
DOE OSTI2021

Optical phonon dominated heat transport: A first-principles thermal conductivity study of BaSn 2

Acoustic phonons with long mean free paths have long been believed to control the lattice thermal conductivity κ L in solids dominantly. In this study, however, we demonstrate an optical phonon dominated κ L in BaSnS 2 . By solving the Peierls-Boltzmann transport equation, we predict a low diagonal lattice thermal conductivity κ L (D) of 0.34 W m -1 K -1 at 850 K, which is less than half the κ L (D) of SnS at the same temperature. Further calculations following the Allen-Feldman model suggest the additional off-diagonal lattice thermal conductivity κ L (OD) contributed by wavelike tunneling phonons. The κ L (OD) becomes pronounced at the high temperature ( 0.17 W m -1 K -1 at 850 K) and leads to a deviation of the temperature dependence of κ L from T -1 to T -0.76 , suggesting the potential lattice anharmonicity in BaSnS 2 . Further analyses indicate BaSnS 2 has over 68% of κ L contributed by optical phonons. We show this uncommon optical phonon dominated κ L is due to the relatively high group velocities of optical phonons in BaSnS 2 . The phonon mode visualization suggests these relatively high-velocity optical phonons correspond to the antiphase vibrations in BaSnS 2 monolayers, which is originated from the unique permutation of SnS 3 tetrahedra. Finally, by investigating the mode-resolved group velocity, relaxation time, and Grüneisen parameter, we attribute the intrinsic low κ L of BaSnS 2 to the soft lattice and the relatively high lattice anharmonicity induced by the Ba-S weak bonding and Sn(II) lone-pair electrons. Our study explicitly analyzes the microscopic mechanism of optical phonon dominated heat transport in BaSnS 2 and suggests it worthy of further experimental studies as an intrinsic low-κ L material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

K isomers in atomic nuclei

The properties of K isomers are reviewed. Energies and decay hindrance factors are considered in detail for selected isomers in the A ≈ 160–190 region, focusing on pairing effects and the key K-mixing mechanisms that influence γ-ray decay rates. The β-decay of K isomers is studied, indicating that, far from the valley of β stability, high-K β-decaying isomers will populate high-K states in the daughter nuclei. The challenges of revealing predicted, but as-yet undiscovered, long-lived isomers in the neutron-rich N ≈ 16 prolate–oblate shape transition region are highlighted, and the occurrence of oblate high-K isomers is discussed. The 2015 multi-quasiparticle K-isomer table of Kondev, Dracoulis, and Kibédi is updated.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Layer-by-Layer Nanoarchitectonics of Electrochemically Active Thin Films Comprised of Radical-Containing Polymers

Electroactive coatings based on non-conjugated redox-active polymers have increased in popularity with the development of thin film organic batteries. Here, control over coating deposition, redox-activity, and ion transport are key to improving their energy storage performance. In this work, the synthesis, solution state electrochemical characterization, and layer-by-layer (LbL) assembly of a nitroxide-based polycation and polyanion are presented. Solution state electrochemical characterization indicates that the rate of electron transfer for the nitroxide polyanion is much higher as compared to the nitroxide polycation. LbL thin films of the nitroxide polyanion and nitroxide polycation are assembled, demonstrating linear growth and tunable thickness (28 nm/layer pair). This work confirms that the ion transport mechanism of the LbL films during the redox reaction is influenced depending on the charge of the terminating layer, where the nitroxide polyanion can participate in self-doping, which leads to a contribution from cation transport. The nitroxide polyanion-terminated film also exhibits a higher capacity and a slightly reduced charge transfer resistance. However, it was also observed that a more pronounced capacity fade occurred for the polyanion-terminated film than the polycation-terminated film. Taken together, this highlights how oppositely charged radical-containing polyelectrolytes can form electroactive coatings for possible applications in energy storage or sensing.

25 ENERGY STORAGE↗
DOE OSTI2026

Distortion of a Relativistic Jet Echoing a Magnetic Flux Eruption

Magnetized accretion onto spinning black holes (BHs) can accumulate a large magnetic flux across the event horizon and launch a pair of relativistic jets via the Blandford–Znajek mechanism. In the magnetically saturated (arrested) state, excess magnetic flux is ejected from the BH in episodic magnetic flux eruptions, which result in a significant yet temporary reduction of jet power. We analyze results of a high-resolution 3D general-relativistic magnetohydrodynamic numerical simulation of geometrically thick magnetically saturated accretion onto a high-spin Kerr BH for a single cycle of magnetic flux eruption and accumulation. We show that following an eruption, a weakened jet develops a strong helical distortion with a distinct structure of magnetic fields—the poloidal field along the jet core is unaffected by the eruption; while toroidal field lines, ejected from the BH during the eruption and later readvected onto it, form poloidal “bypasses” along the inner jet sheath. Such a distortion may appear in sources fed by geometrically thick accretion flows as an asymmetric superluminal knot, strongly interacting with the jet sheath along an oblique working surface. The jet section repowered by magnetic flux reaccumulated on the BH is tilted by a few degrees, implying significant variations in radiation boost towards observers of BL Lac blazars. The intrinsic structure of the jet spine is consistent with axisymmetric semi-analytical models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Automatic real-time pair-feeding system for animals

A pair feeding method and apparatus are provided for experimental animals wherein the amount of food consumed is immediately delivered to a normal or control animal so that there is a qualitative, quantitative and chronological correctness in the pair feeding of the two animals. This feeding mechanism delivers precisely measured amounts of food to a feeder. Circuitry is provided between master and slave feeders so that there is virtually no chance of a malfunction of the feeding apparatus, causing erratic results. Recording equipment is also provided so that an hourly record is kept of food delivery.

Leon, H. A.↗