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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Boosting the Oxygen Reduction Performance via Tuning the Synergy between Metal Core and Oxide Shell of Metal−Organic Frameworks‐Derived Co@CoO x

Abstract Co core@Co oxide shell (Co@CoO x ) catalysts represent a large family with promising oxygen reduction reaction (ORR) catalytic activity. However, inadequate understanding of Co@CoO x synergy prohibits further pursuit of catalytic performance enhancement. Herein, a Co zeolitic−imidazolate framework was converted into metallic Co, followed by controlled air treatment to form Co@CoO x . The composition and structure evolution as a function of air treatment temperature were studied thoroughly through conventional and synchrotron (both ex‐situ and in‐situ) characterizations, confirming the coexistence of CoO and Co 3 O 4 in the shell. The optimal catalyst showed an ORR half‐wave potential of 0.87 V (vs. RHE) in an alkaline half‐cell and delivered high discharge capacity in an aprotic Li−O 2 battery (7,124 mAh g Cat+C −1 ) and an aqueous Zn−air battery (694 mAh g Zn −1 ) with good performance retention after durability test. Modeling simulation and density functional theory calculation confirmed the charge donation from metal core to oxide shell and shed light on new insights of how metal@metal oxide synergy impacted the ORR via tuning the charge conductivity, oxygen affinity and intermediate transfer pathway. This work opens up a venue to boost ORR catalytic activity from an interfacial synergy perspective.

Wang, Hao↗
DOE OSTI2016

Tuning Mixed‐Valent Eu 2+ /Eu 3+ in Strontium Formate Frameworks for Multichannel Photoluminescence

Cooperative performance of mixed-valent Eu 2+ /Eu 3+ in single-compound phosphors offers significant advantages in color rendering and luminescence efficiency, but their synthesis is challenging because of Eu 2+ oxidation. Using the tunable nature of the metal-ion nodes in metal–organic frameworks (MOFs), we present an in situ reduction and crystallization route for preparing MOFs and doping Eu 2+ /Eu 3+ with a controlled ratio. Furthermore, these materials exhibit rich photoluminescence, including intrinsic- and sensitized-emissions of Eu 2+ and Eu 3+ , and long-lived luminescence from charge transfer. Color rendering can be easily achieved by fine-tuning the valence states of Eu. A linear relation between temperature and the intensity ratio of Eu 2+ /Eu 3+ emissions provides outstanding properties for applications as self-calibrated luminescent thermometers with a wide working temperature range. Further incorporation of Tb 3+ into the MOFs results in white light, utilizing all Eu 2+ ,Tb 3+ , and Eu 3+ emissions in a single crystalline lattice.

Liu, Wei↗
DOE OSTI2026

Data‐Efficient Generation of Synthetic Microstructures of Polymer‐Bonded Energetic Material With Fine‐Tuned Stable Diffusion

Among current deep learning approaches for synthetic image generation, diffusion-based models stand out in terms of algorithmic stability and ability to retain high-fidelity image features with detailed resolution. Here, in this work, we employ Dreambooth, a method for fine-tuning Stable Diffusion, on X-ray CT images of microstructure of the polymer-bonded form (PBX) of a commonly used high explosive, Pentaerythritol tetranitrate (PETN), which yields generative models for creating synthetic PBX images. The models developed here represent five classes (or ‘lots’) of microstructures and demonstrate successful generation of images of each class with high fidelity, as verified by computed classification accuracy of ∼ 94% or higher. Data augmentation afforded by such image synthesis can be used to more reliably decipher underlying statistics, build processing-structure correlations, recognize off-normal structural anomalies, and identify age-related changes. Ideas related to converting image data into appropriate density mapping and performing mesoscale simulation or surrogate modeling of detonation are also discussed.

Dreambooth↗
DOE OSTI2018

Strain Tuning in Complex Oxide Epitaxial Films Using an Ultrathin Strontium Aluminate Buffer Layer

A reliable method to apply biaxial strain over a wide range of values with minimal dislocation generation is critical for the study of strain dependent physical properties in oxide thin films and heterostructures. In this study, we systematically controlled the strain state in a perovskite manganite thin film by as much as 1% using a new ultrathin strain-releasing buffer layer Sr 3 Al 2 O 6 , and observed signatures of accompanying magnetic and metal–insulator transitions. The near-zero strain state is achieved within five nanometers of buffer layer thickness, substantially thinner than any oxide epitaxial buffer layers that can continuously tune the film strain states. Furthermore, the majority of misfit dislocations were confined to the Sr 3 Al 2 O 6 layer, structurally decoupling defects in the film from the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuning Catalyst Activation and Utilization Via Controlled Electrode Patterning for Low-Loading and High-Efficiency Water Electrolyzers

An anode electrode concept of thin catalyst-coated liquid/gas diffusion layers (CCLGDLs), by integrating Ir catalysts with Ti thin tunable LGDLs with facile electroplating in proton exchange membrane electrolyzer cells (PEMECs), is proposed. The CCLGDL design with only 0.08 mg Ir cm -2 can achieve comparative cell performances to the conventional commercial electrode design, saving ~97% Ir catalyst and augmenting a catalyst utilization to ~24 times. CCLGDLs with regulated patterns enable insight into how pattern morphology impacts reaction kinetics and catalyst utilization in PEMECs. A specially designed two-sided transparent reaction-visible cell assists the in situ visualization of the PEM/electrode reaction interface for the first time. Oxygen gas is observed accumulating at the reaction interface, limiting the active area and increasing the cell impedances. In this work, it is demonstrated that mass transport in PEMECs can be modified by tuning CCLGDL patterns, thus improving the catalyst activation and utilization. The CCLGDL concept promises a future electrode design strategy with a simplified fabrication process and enhanced catalyst utilization. Furthermore, the CCLGDL concept also shows great potential in being a powerful tool for in situ reaction interface research in PEMECs and other energy conversion devices with solid polymer electrolytes.

08 HYDROGEN↗
DOE OSTI2026

Heterogeneous Multilayer Nanopores via Chemically Tuned Dielectric Breakdown for Single‐Molecule Sensing

Solid-state nanopores are powerful platforms for single-molecule sensing, yet their performance is often constrained by fabrication complexity, noise, and limited control over surface properties. Here we report a direct method to fabricate heterogeneous multilayer nanopores using chemically tuned controlled dielectric breakdown (CT-CDB). We integrate hBN, MoS 2 , or graphene atop a silicon nitride membrane to form five distinct bilayer and tri-layer architectures, with bare SiN x nanopore as a control. CT-CDB achieves pore formation reproducibly through material-stacks with high efficiency, good pore size control, and strong yield, validated by various characterizations. Transferrin protein translocation experiments, supported by simulations, reveal that multilayer configurations modulate protein conformations, ionic current blockade and dwell time distributions, reflecting combined effects of membrane type, interfacial chemistry, and local electric field gradients. A supervised machine learning framework is implemented to assist identifying multilayer structure effects embedded in signal signatures, with over 96% accuracy. This work presents a modular and scalable framework for functional nanopore engineering with complex structural integration, thereby expanding the potential of 2D materials in single-molecule sensing applications.

2D materials↗
DOE OSTI2014

Accessing (Ba 1-x Sr x )Al 2 Si 2 O 8 :Eu Phosphors for Solid State White Lighting via Microwave-assisted Preparation: Tuning Emission Color by Coordination Environment

The preparation of Eu 2+ -substituted barium aluminum silicates is achieved using a rapid microwave-assisted preparation. The phase evolution of two BaAl 2 Si 2 O 8 :Eu 2+ polymorphs, the higher temperature hexagonal phase (hexacelsian), and the lower temperature monoclinic phase (celsian), is explored by varying the ramp time and soak time. This preparation method significantly reduces the reaction time needed to form these phases compared to conventional solid state routes. The luminescent properties of the two phases are identified under UV excitation with the hexagonal phase emitting in the UV region (λ em = 372 nm) and the monoclinic phase emitting in the blue region (λ em = 438 nm). The differences in optical properties of the two polymorphs are correlated to the coordination number and arrangement of the alkali earth site. The optical properties of the monoclinic phase can be further tuned through the substitution of Sr 2+ , forming the solid solution (Ba 1–x Sr x )Al 2 Si 2 O 8 :Eu 2+ . Changes in the crystal structure due to Sr 2+ substitution produce a surprising blue-shift in the emission spectrum, which is explained by a greater dispersion of bond lengths in the (Ba/Sr)–O polyhedra. The entire monoclinic solid solution exhibits excellent quantum yields of nearly 90 %, owing to the structural rigidity provided by the highly connected tetrahedral network.

Brgoch, Jakoah↗
DOE OSTI2014

Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.

Shan, Hongzhan↗
DOE OSTI2011

Reducing the Time to Tune Parallel Dense Linear Algebra Routines with Partial Execution and Performance Modeling

We present a modeling framework to accurately predict time to run dense linear algebra calculation. We report the framework’s accuracy in a number of varied computational environments such as shared memory multicore systems, clusters, and large supercomputing installations with tens of thousands of cores. We also test the accuracy for various algorithms, each of which having a different scaling properties and tolerance to low-bandwidth/high-latency interconnects. The predictive accuracy is very good and on the order of measurement accuracy which makes the method suitable for both dedicated and non-dedicated environments. We also present a practical application of our model to reduce the time required to tune and optimize large parallel runs whose time is dominated by linear algebra computations. We show practical examples of how to apply the methodology to avoid common pitfalls and reduce the influence of measurement errors and the inherent performance variability.

Linear systems↗
DOE OSTI2020

Tuning crack-inclusion interaction with an applied T -stress

The interaction between cracks and inclusions plays an important role in the fracture behavior of particulate composites. It is commonly recognized that an inclusion stiffer than the matrix tends to deflect an approaching crack away while a softer inclusion attracts the crack. Here, we demonstrate by analytical modeling and numerical simulations that the crack-inclusion interaction can be tuned by an applied T-stress. Under a sufficiently large compressive applied T-stress, cracks can be attracted to stiffer inclusions while repelled by softer ones, therefore reversing the conventional trend. Potential applications of this work include composite electrodes in lithium-ion batteries and hydraulic fracturing.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tuning Luminescent Converters Based on Coumarins and Their Photostability

We have studied the feasibility of using luminophores in the coumarin series in luminescent filters for correcting the spectra of light-emitting diode (LED) light sources. Fine tuning of the emission spectra of luminophores in polymer matrices is achieved by introducing nonionic surfactants into the matrix. We propose a method for estimating the photostability of luminescent filters and we determine the photostability parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Tuning the transition temperature of WSi$_{x}$ alloys for use in cryogenic microcalorimeters

Here, microwave kinetic inductance detectors (MKID) provide a pathway to highly multiplexed, high-resolution, detectors. Over the past several years we have introduced the concept of the Thermal Kinetic Inductance Detector (TKID), which operates as a microcalorimeter. As with other microcalorimeters, the thermal noise of a TKID is reduced when the operating temperature is decreased. However, because the sensitivity of a TKID decreases as the operating temperature drops below 20% of T C , the T C of the resonator material must be tuned to match the desired operating temperature. We have investigated the WSi$_{x}$ alloy system as a material for these detectors. By co-sputtering from a Si andW2Si target, we have deposited WSi$_{x}$ films with a tunable T C that ranges from 5 K down to 500 mK. These films provide a large kinetic inductance fraction and relatively low noise levels. We provide results of these studies showing the T C , resistivity, quality factors, and noise as a function of deposition conditions. These results show that WSi$_{x}$ is a good candidate for TKIDs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tuning the Ground State and Its Relationship to Zero-Field-Cooled Exchange Bias in NiMnSnAl Alloys

The crystal structure, phase transitions, and exchange bias (EB) in Al-doped Ni{sub 50}Mn{sub 36}Sn{sub 14-x}Al{sub x} Heusler alloys were investigated. With the increase of Al content, the cell volume decreases gradually, and the martensitic transformation temperature shifts to a higher temperature. Due to the positive “chemical pressure” by Al substitution, the antiferromagnetic interaction strengthens, leading to the decrease of magnetization and the ground state evolution from “reentrant” spin glass to spin glass. Zero-field-cooled EB is triggered in samples exhibiting spin-glass ground state. These results suggest a viable way to design Ni-Mn-Z-based alloys showing zero-field-cooled EB by tuning the exchange interactions and ground state via lattice modulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

The Effects of Strain-Annealing on Tuning Permeability and Lowering Losses in Fe-Ni-Based Metal Amorphous Nanocomposites

Here, Fe-Ni-based metal amorphous nanocomposites with a range of compositions (Fe 100–x Ni x ) 80 Nb 4 Si 2 B 14 (30 ≤ x ≤ 70) are investigated for motor and transformer applications, where it is beneficial to have tunable permeability. It is shown that strain annealing offers an effective method for tuning permeability in these alloys. For an Fe-rich alloy, permeability increased from 4000 to 16,000 with a positive magnetostriction. In a Ni-rich alloy, permeability decreased from 290 to 40 with a negative magnetostriction. Significant elongations (above 60%) are observed during strain annealing at high stress. Crystallization products have been determined in all alloys heated to 480°C. γ-FeNi is formed in all alloys, while (Fe 30 Ni 70 ) 80 Nb 4 Si 2 B 14 also undergoes secondary crystallization at temperatures of approximately 480°C to form a phase with the Cr 23 C 6 -type structure and a likely composition of Fe 21 Nb 2 B 6 . Toroidal losses have been measured for (Fe 70 Ni 30 ) 80 Nb 4 Si y B 16–y (0 ≤ y ≤ 3) at various annealing temperatures. At an induction of 1 T and frequency of 400 Hz and 1 kHz, the toroidal losses obtained are W 1.0T, 400 Hz = 0.9 W/kg and W 1.0T, 1 kHz = 2.3 W/kg, respectively. These losses are lower than losses recently reported for state of the art 3.0% and 6.5% silicon steels, a Metglas Fe-based amorphous alloy, and some Fe-based nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strain-tuning of transport gaps and semiconductor-to-conductor phase transition in twinned graphene

We show, through the use of the Landauer-Büttiker (LB) formalism and a tight-binding (TB) model, that the transport gap of twinned graphene can be tuned through the application of a uniaxial strain in the direction normal to the twin band. Remarkably, we find that the transport gap E gap bears a square-root dependence on the control parameter ϵ x – ϵ c , where ϵ x is the applied uniaxial strain and ϵ c ~ 19% is a critical strain. We interpret this dependence as evidence of criticality underlying a continuous phase transition, with ϵ x – ϵ c playing the role of control parameter and the transport gap E gap playing the role of order parameter. For ϵ x < ϵ c , the transport gap is non-zero and the material is semiconductor, whereas for ϵ x < ϵ c the transport gap closes to zero and the material becomes conductor, which evinces a semiconductor-to-conductor phase transition. The computed critical exponent of 1/2 places the transition in the meanfield universality class, which enables far-reaching analogies with other systems in the same class.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tuning linear response dynamics near the Dirac points in the bosonic Mott insulator

Optical lattice systems offer the possibility of creating and tuning Dirac points which are present in the tight-binding lattice dispersions. For example, such a behavior can be achieved in the staggered flux lattice or honeycomb type of lattices. Here we focus on the strongly correlated bosonic dynamics in the vicinity of Dirac points. In particular, we investigate bosonic Mott insulator phase in which quasiparticle excitations have a simple particle–hole interpretation. We show that linear response dynamics around Dirac points, can be significantly engineered at least in two ways: by the type of external perturbation or by changing the lattice properties. The key role is played by the interband transitions. Moreover, we explain that the behavior of these transitions is directly connected to different energy scales of the effective hopping amplitudes for particles and holes. Presented in this work theoretical study about tunability of linear response dynamics near the Dirac points can be directly simulated in the optical lattice systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Tuning transition metal nanoparticles on a non-traditional support via experimental design

The ability to control metal nanoparticle size and morphology on supported catalysts is crucial for optimizing catalytic performance in targeted applications. Here, this work presents a systematic approach for tuning Ni particle and crystallite size on an unconventional, low-porosity silica fume support through select thermal treatments. The catalyst was synthesized via the deposition of nickelocene onto silica fume, resulting in well-dispersed Ni nanoparticles. A face-centered central composite design was employed to systematically assess the effects of time, temperature, and sintering gas environment on metal particle growth. The results demonstrate that the sintering gas environment is the primary factor governing particle and crystallite evolution, with temperature as the next most significant influence. Nickel nanoparticles sintered at temperatures of 650 °C and above under inert conditions exhibited substantial growth and polycrystalline structures, whereas samples treated in oxidative environments formed NiO, restricting particle mobility. Minimally oxidative (500 ppm O₂) environments facilitated rapid sintering while effectively removing residual ligands from the one-step nickelocene deposition process. Extensive structural characterization via a combination of scanning transmission electron microscopy, X-ray diffraction, hydrogen temperature programmed reduction, and small-angle X-ray scattering revealed that oxidative treatments enhanced metal-support interactions, as evidenced by increased reduction temperatures and narrower particle size distributions. These findings establish quantitative relationships between sintering parameters and Ni nanoparticle characteristics, providing a framework for rational catalyst design through controlled thermal treatments. This methodology is broadly applicable to other catalytic systems and provides a quantitative foundation for catalyst design.

CVD↗
DOE OSTI2022

Tuning the fluid wetting dynamics on gold microstructures using photoactive compounds

This work demonstrates how photoactive compounds can be used to tune the surface chemistry, surface free energy, and the wetting velocity of fluids on Spiropyran functionalized surfaces with different surface microstructures. Evidence of this photowetting effect is based on data showing: (1) the cyclic changes in the static, advancing, and receding contact angles $\theta$ CA for multiple UV$\rightleftarrows$vis photoswitching cycles with both smooth and microstructured surfaces and (2) the changes in the fluid wicking velocity (via UV$\rightleftarrows$vis photoswitching) on different Spiropyran functionalized hemiwicking surfaces. X-ray photoelectron spectroscopy is used to determine the efficiency of photoswitching caused by the quality of the Spiropyran functionalization. Reversible photoisomerization of Spiropyran generates a gradient in surface free energy, resulting in a similar change in contact angle ($\theta$ CA ) in the photoswitchable surfaces. In conclusion, by incorporating these changes into the Owens-Wendt and Van Oss surface energy models, the energy of smooth Au surfaces can also be predicted for both UV and visible light irradiations, where reversible contact angle variations of $\Delta$$\theta$ CA ≈ 5–10° are achieved with both water and water-ethanol mixtures due to the conversion of SP to merocyanine, which corresponds to a total free energy change of ~13% on the photoswitchable surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗