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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Intersubband Transitions in Lead Halide Perovskite-Based Quantum Wells for Mid-Infrared Detectors

Due to their excellent optical and electrical properties as well as versatile growth and fabrication processes, lead halide perovskites have been widely considered as promising candidates for green energy and applications related to optoelectronics. Here, we investigate their potential applications at infrared wavelengths by modeling the intersubband transitions in perovskite-based quantum well systems. Both single-well and double-well structures are studied, and their energy levels as well as the corresponding wave functions and intersubband transition energies are calculated by solving the one-dimensional Schrödinger equations. Via adjustment of the quantum well and barrier thicknesses, the intersubband transition energies can be tuned to cover a broad infrared wavelength range. We also find that the lead halide perovskite-based quantum wells possess high absorption coefficients. In conclusion, the widely tunable transition energies and high absorption coefficients of the perovskite-based quantum well systems, combined with their unique material and electrical properties, may enable an alternative material system for infrared photodetector applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Understanding Time Dependence on Zinc Metal-Organic Framework Growth Using In Situ Liquid Secondary Ion Mass Spectrometry

The abundance of novel metal-organic framework (MOF) materials continues to increase as more applications are discovered for these highly porous, well-ordered crystalline adsorbents. The simplicity of its constituents allows for the design of new MOFs with virtue of functionality and pore topology towards target adsorbates. However, the fundamental understanding of how these frameworks age during nucleation and growth is mostly limited to speculation from simulation studies. In this effort, we utilize the microfluidic interface of liquid and vacuum in a unique SALVI device to analyze the formation and aging of the benchmark MOF-74 framework using time-of-flight secondary ion mass spectrometry (ToF-SIMS). Principal component analysis (PCA) of the SIMS mass spectra together with ex situ microscopy and porosimetry, provide new insights into the growth and aging process.

Sabale, Sandip R.↗
DOE OSTI2025

Plasma-Assisted Surface Nitridation of Proton Intercalatable WO 3 for Efficient Electrocatalytic Ammonia Synthesis

Electrocatalytic nitrogen reduction (eNRR) offers a green pathway for the production of NH 3 from N 2 and H 2 O under ambient conditions. Transition metal oxynitrides (TMO x N y ) are among the most promising catalysts but face challenges in achieving a high yield and faradaic efficiency (FE). This work develops a hybrid WO x N y /WO 3 catalyst with a unique heterogeneous interfacial complexion (HIC) structure. This design enables in situ generation and delivery of highly active hydrogen atoms (H*) in acidic electrolytes, promoting nitrogen hydrogenation and the formation of nitrogen vacancies (Nv) on the WO x N y surface. This significantly enhances the selectivity of eNRR for NH 3 synthesis while suppressing the hydrogen evolution reaction (HER). A simple two-step fabrication process─microwave hydrothermal growth followed by plasma-assisted surface nitridation─was developed to fabricate the designed catalyst electrode, achieving an NH 3 yield of 3.2 × 10 –10 mol·cm –2 ·s –1 with 40.1% FE, outperforming most TMN/TMO x N y electrocatalysts. Multiple control experiments confirm that the eNRR follows an HIC-enhanced Mars–van Krevelen (MvK) mechanism.

Catalysts↗
DOE OSTI2024

Unveiling the Stability of Encapsulated Pt Catalysts Using Nanocrystals and Atomic Layer Deposition

Platinum exhibits desirable catalytic properties, but it is scarce and expensive. Optimizing its use in key applications such as emission control catalysis is important to reduce our reliance on such a rare element. Supported Pt nanoparticles (NPs) used in emission control systems deactivate over time because of particle growth in sintering processes. Here, in this work, we shed light on the stability against sintering of Pt NPs supported on and encapsulated in Al 2 O 3 using a combination of nanocrystal catalysts and atomic layer deposition (ALD) techniques. We find that small amounts of alumina overlayers created by ALD on preformed Pt NPs can stabilize supported Pt catalysts, significantly reducing deactivation caused by sintering, as previously observed by others. Combining theoretical and experimental insights, we correlate this behavior to the decreased propensity of oxidized Pt species to undergo Ostwald ripening phenomena because of the physical barrier imposed by the alumina overlayers. Furthermore, we find that highly stable catalysts can present an abundance of under-coordinated Pt sites after restructuring of both Pt particles and alumina overlayers at a high temperature (800 °C) in C 3 H 6 oxidation conditions. The enhanced stability significantly improves the Pt utilization efficiency after accelerated aging treatments, with encapsulated Pt catalysts reaching reaction rates more than two times greater than those of a control supported Pt catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Mass Spectrometric Determination of Site-Specific O -Acetylation in Rhamnogalacturonan I Oligomers

O-acetylation, a common modification in rhamnogalacturonan I (RG-I), is critical for various biological processes, including plant growth, stress responses, and pathogen defense. Precise determination of the degree and specific positions of acetylation is therefore essential. To date, nuclear magnetic resonance (NMR) and tandem mass spectrometry have been employed to identify O-acetyl positions in pectin oligosaccharides. Although NMR is effective, it requires pure, high-concentration samples. Tandem mass spectrometry (MS), which uses smaller sample amounts, faces challenges due to O-acetyl migration between monosaccharide positions. The multiple steps in pectin sample analysis can further promote O-acetyl migration, especially near free hydroxyl groups. Moreover, during tandem MS, O-acetyl groups may detach, complicating the accurate tracking. This study presents an approach to lock O-acetyl groups by introducing trideuteroacetyl and propionyl substituents onto free hydroxyls of RG-I or partially acetylated RG-I. By combining matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) MS and electrospray ionization (ESI) MS with MS/MS or tandem mass spectrometry (MSn), we devised a way to determine the monosaccharide sequence in the oligomer and the precise positions of O-acetyl groups in partially acetylated RG-I. This method enables the study of the regiospecificity of recombinant pectin O-acetyltransferases and can be applied to other oligosaccharides to determine acyl positions.

O-acetylation↗
DOE OSTI2020

A One‐Dimensional Model for Turbulent Mixing in the Benthic Biolayer of Stream and Coastal Sediments

Abstract In this paper, we develop and validate a rigorous modeling framework, based on Duhamel's Theorem, for the unsteady one‐dimensional vertical transport of a solute across a flat sediment‐water interface (SWI) and through the benthic biolayer of a turbulent stream. The modeling framework is novel in capturing the two‐way coupling between evolving solute concentrations above and below the SWI and in allowing for a depth‐varying diffusivity. Three diffusivity profiles within the sediment (constant, exponentially decaying, and a hybrid model) are evaluated against an extensive set of previously published laboratory measurements of turbulent mass transfer across the SWI. The exponential diffusivity profile best represents experimental observations and its reference diffusivity scales with the permeability Reynolds number, a dimensionless measure of turbulence at the SWI. The depth over which turbulence‐enhanced diffusivity decays is of the order of centimeters and comparable to the thickness of the benthic biolayer. Thus, turbulent mixing across the SWI may serve as a universal transport mechanism, supplying the nutrient and energy fluxes needed to sustain microbial growth, and nutrient processing, in the benthic biolayer of stream and coastal sediments.

Grant, Stanley B.↗
DOE OSTI2024

Large Divergence of Projected High Latitude Vegetation Composition and Productivity Due To Functional Trait Uncertainty

Abstract Vegetation distribution and composition are expected to change in northern high latitudes under rapid warming, which regulates ecosystem functions but remains challenging to predict. Vegetation change arises from the interplay of chronic climate trends such as warming and transient demographic processes of recruitment, growth, competition, and mortality. Most predictive models overlooked the role of demographic dynamics controlled by plant traits. Here, we simulate vegetation dynamics at the Kougarok Hillslope site in Alaska under historical and future climates using the E3SM Land Model coupled to the Functionally Assembled Terrestrial Simulator (ELM‐FATES). To evaluate the roles of plant traits, we parameterize the model with 5,265 trait configurations representing diverse physiological and demographic strategies. Results show current modeled biomass, composition, and productivity are most sensitive to traits controlling photosynthetic capacity, carbon allocation, allometry, and phenology. Among all trait configurations, ∼5% reproduce in situ biomass and plant functional type (PFT) composition measured in 2016, that are indistinguishable from these two observed ecosystem states. Notably, these same trait configurations produce diverging biomass, composition, and productivity under future climate, where the uncertainty attributable to traits is twice the change attributable to climate change. The variation of projected productivity arises from emerging PFT composition under novel climate regimes, primarily explained by traits controlling cold‐induced mortality, recruitment, and allometry. Our findings highlight the importance and uncertainty of demographic dynamics and its interaction with climate change in shaping Arctic vegetation change. Improved model predictions will likely benefit from explicit consideration of vegetation demography and better constraints of critical traits.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Advances and perspectives in discovery and functional analysis of small secreted proteins in plants

Small secreted proteins (SSPs) are less than 250 amino acids in length and are actively transported out of cells through conventional protein secretion pathways or unconventional protein secretion pathways. In plants, SSPs have been found to play important roles in various processes, including plant growth and development, plant response to abiotic and biotic stresses, and beneficial plant–microbe interactions. Over the past 10 years, substantial progress has been made in the identification and functional characterization of SSPs in several plant species relevant to agriculture, bioenergy, and horticulture. Yet, there are potentially a lot of SSPs that have not been discovered in plant genomes, which is largely due to limitations of existing computational algorithms. Recent advances in genomics, transcriptomics, and proteomics research, as well as the development of new computational algorithms based on machine learning, provide unprecedented capabilities for genome-wide discovery of novel SSPs in plants. In this review, we summarize known SSPs and their functions in various plant species. Then we provide an update on the computational and experimental approaches that can be used to discover new SSPs. Finally, we discuss strategies for elucidating the biological functions of SSPs in plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Pressure-tailored lithium deposition and dissolution in lithium metal batteries

Unregulated lithium (Li) growth is the major cause of low Coulombic efficiency, short cycle life and safety hazards for rechargeable Li metal batteries. Strategies that aim to achieve large granular Li deposits have been extensively explored, and yet it remains a challenge to achieve the ideal Li deposits, which consist of large Li particles that are seamlessly packed on the electrode and can be reversibly deposited and stripped. In this work, we report a dense Li deposition (99.49% electrode density) with an ideal columnar structure that is achieved by controlling the uniaxial stack pressure during battery operation. Using multiscale characterization and simulation, we elucidate the critical role of stack pressure on Li nucleation, growth and dissolution processes and propose a Li-reservoir-testing protocol to maintain the ideal Li morphology during extended cycling. The precise manipulation of Li deposition and dissolution is a critical step to enable fast charging and a low-temperature operation for Li metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

An interphase pool of KIF11 localizes at the basal bodies of primary cilia and a reduction in KIF11 expression alters cilia dynamics

KIF11 is a homotetrameric kinesin that peaks in protein expression during mitosis. It is a known mitotic regulator, and it is well-described that KIF11 is necessary for the formation and maintenance of the bipolar spindle. However, there has been a growing appreciation for non-mitotic roles for KIF11. KIF11 has been shown to function in such processes as axon growth and microtubule polymerization. We previously demonstrated that there is an interphase pool of KIF11 present in glioblastoma cancer stem cells that drives tumor cell invasion. Here, we identified a previously unknown association between KIF11 and primary cilia. We confirmed that KIF11 localized to the basal bodies of primary cilia in multiple cell types, including neoplastic and non-neoplastic cells. Further, we determined that KIF11 has a role in regulating cilia dynamics. Upon the reduction of KIF11 expression, the number of ciliated cells in asynchronously growing populations was significantly increased. We rescued this effect by the addition of exogenous KIF11. Lastly, we found that depleting KIF11 resulted in an increase in cilium length and an attenuation in the kinetics of cilia disassembly. These findings establish a previously unknown link between KIF11 and the dynamics of primary cilia and further support non-mitotic functions for this kinesin.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Structural insights into photoactivation of plant Cryptochrome-2

Cryptochromes (CRYs) are evolutionarily conserved photoreceptors that mediate various light-induced responses in bacteria, plants, and animals. Plant cryptochromes govern a variety of critical growth and developmental processes including seed germination, flowering time and entrainment of the circadian clock. CRY’s photocycle involves reduction of their flavin adenine dinucleotide (FAD)-bound chromophore, which is completely oxidized in the dark and semi to fully reduced in the light signaling-active state. Despite the progress in characterizing cryptochromes, important aspects of their photochemistry, regulation, and light-induced structural changes remain to be addressed. In this study, we determine the crystal structure of the photosensory domain of Arabidopsis CRY2 in a tetrameric active state. Systematic structure-based analyses of photo-activated and inactive plant CRYs elucidate distinct structural elements and critical residues that dynamically partake in photo-induced oligomerization. Our study offers an updated model of CRYs photoactivation mechanism as well as the mode of its regulation by interacting proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Experimental investigation of turbulent wake flows in a helically wrapped rod bundle in presence of localized blockages

In nuclear sodium fast reactors, bundles of rods are tightly packed into a triangular lattice, enclosed in a hexagonal duct, and each pin is spirally wrapped with a thin wire. Flow blockages can potentially impact the local flow characteristics and heat transfer mechanisms in the bundle due to its small subchannel size. The effects of the blockage on the flow structures and heat transfer mechanisms are important aspects that require an accurate investigation. In this study, the flow-field characteristics in the vicinity of a blockage located in the exterior subchannel of rod bundles with helically wrapped wires were experimentally investigated. The velocity fields in the exterior subchannel were acquired by applying matched-index-of-refraction and time-resolved particle image velocimetry (TR-PIV) techniques for Reynolds numbers of Re 1 = 4000 and Re 2 = 17 000, i.e., equivalent to Rew 1 = 19 600 and Rew 2 = 83 200, respectively, based on the blockage width. The results from the TR-PIV measurements revealed an arch-shaped vortex with a large flow recirculation and a pair of counter-rotating vortices in the wake region downstream of the blockage, which is commonly observed in the wake flow of bluff bodies. The relative lateral distance and angle between the two vortices decreased when the Reynolds numbers increased. Profiles of maximum turbulence intensity along the shear layers illustrated the transition process including the growth, peak, and decay along the flow direction. From the spectral analysis of the turbulent velocities extracted at points along the shear layer, the Strouhal numbers ( St ) representing the vortex shedding frequency were found to be St = 0.25 and St = 0.56 for the left and right shear layers, respectively. Characteristics of shear layers generated by the blockage in the exterior subchannel were investigated via the two-point cross correlation of fluctuating velocities. The patiotemporal cross correlations of turbulent velocities, computed at points in the region where the left shear layer exhibited rolling effects and vortex breakdowns, were considerably wider and longer. The convection velocity U c was estimated to be ~0.82 U m to 0.93 U m . Proper orthogonal decomposition (POD) analysis was applied to the instantaneous velocity fields to extract the statistically dominant flow structures. It was found that POD modes 2–3 and 4–5 formed the pair modes when the corresponding POD temporal coefficients depicted sinusoidal shapes and exhibited nearly circular orbits in the phase space. Spectral analysis of the POD temporal coefficients confirmed the vortex shedding frequencies detected in the analysis of turbulent velocities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Twinned nanostructure of VO 2 thin films grown on r-cut sapphire

Due to strong electron-phonon interactions, strain engineering is a powerful tool to control quantum critical phenomena in strongly correlated oxides. Exploring this possibility requires understanding the nanoscale structure of quantum materials and the role it plays in forming the strain landscape. In this work, we used a combination of x-ray nanoimaging and reciprocal space mapping to study the nanostructure of the archetypal Mott insulator VO 2 featuring an insulator-to-metal and structural phase transitions. We found that VO 2 thin films grown on r-cut sapphire consist of two intertwined crystal lattices, permanently inclined with respect to each other. This persistent pattern of twin domains stands out from the symmetry breaking induced by the structural phase transition and conceivably originates from the post-growth strain relaxation process. We propose a model explaining the formation of twin domains and the emergence of anisotropy in the film nanostructure. Our work suggests using miscut substrates to suppress either one or the other twin that can serve as a new tool to control strain in VO 2 films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

1.2-kV Vertical GaN PIN Rectifier With Ion-Implanted Floating Guard Rings

Here, this work reports on the fabrication and properties of a homojunction gallium nitride (GaN) p-i-n (PIN) rectifier fabricated on a free-standing GaN substrate. Uniform device performance is achieved with breakdown voltage (BV) >1.2 kV and low ON-resistance × area ( R ON A ). The statistics of the BV measurements show 58.5% of devices achieve BV >1.3 kV, and 71.1% of devices achieve BV >1.2 kV, as attributed to high quality and control in both epitaxial growth and device process. At room temperature, R ON A is 0.23 mΩ∙ cm 2 at a current density ( J ) of 6.9 kA/cm2. The corresponding Baliga’s figure of merit is >5.97 GW/cm 2 . Temperature-dependent reverse I – V measurements were performed and show a positive temperature coefficient of 0.42 V/K, indicating the avalanche capability of reverse breakdown. Further analysis with the Poole-Frenkel model on the temperature-dependent measurement suggested that a trap-assisted tunneling process contributed to the reverse leakage current. Floating guard rings (FGRs) formed by nitrogen implantation serve as an effective edge termination technique in these GaN PIN rectifiers, resulting in uniform performance in both forward and reverse bias.

42 ENGINEERING↗
DOE OSTI2022

SIRT1 targeted by miR ‐211‐5p regulated proliferation and apoptosis of Dex‐treated growth plate chondrocytes via mediating SOX2

Abstract Dexamethasone (Dex) is reported to cause bone growth retardation in children, which is associated with the increased apoptosis and decreased proliferation of growth plate chondrocytes. Sirtuin 1 (SIRT1) plays an important role in chondrocyte function and homeostasis. Thus, we further explored the regulatory mechanism of SIRT1 in Dex‐induced growth plate chondrocyte dysfunction. SIRT1 expression was detected in Dex‐treated growth plate chondrocytes using RT‐qPCR and western blot assay. The modulation of SIRT1 on SOX2 expression was evaluated. Besides, we identified that SIRT1 was targeted by miR‐211‐5p using TargetScan and RNA pull‐down assay. A loss‐of‐function assay was performed to evaluate the effects of miR‐211‐5p on Dex‐induced growth plate chondrocyte dysfunction in vitro and in vivo. We found that SIRT1 was downregulated in Dex‐treated growth plate chondrocytes. The expression of SOX2 was upregulated by overexpression SIRT1. Meanwhile, downregulation of SOX2 weakened the positive function of SIRT1 overexpression on Dex‐induced growth plate chondrocytes dysfunction. Subsequently, we confirmed that SIRT1 was targeted by miR‐211‐5p. MiR‐211‐5p inhibitor increased the expression levels of SIRT1 and SOX2, and restored the Dex‐treated growth plate chondrocyte function. Animal assays further demonstrated that the effects of miR‐211‐5p on the growth plate chondrogenesis. In conclusion, our data suggest that SIRT1 exerts a protective effect on growth plate chondrocyte under Dex stimulation. MiR‐211‐5p/SIRT1/SOX2 axis regulates the process of Dex‐inhibited growth plate chondrogenesis.

Cheng, Deliang↗
DOE OSTI2022

Illuminating otoliths: New insights for life history of Balistes triggerfishes

Our understanding of fish life-history strategies is informed by key biological processes, such as growth, survival/mortality, recruitment and sexual maturation, used to characterize fish stocks (populations). Characterizing the life-history traits of fish populations requires the application of accurate age estimation for managed species. Grey triggerfish Balistes capriscus and queen triggerfish Balistes vetula are important reef-associated species for commercial and recreational fisheries in the Atlantic Ocean. Both species exhibit a unique reproductive strategy for large-bodied fisheries-targeted reef fishes in that they are nesting benthic spawners and invest substantial energy in defence and care of their benthic nests and fertilized eggs. Until recently, our understanding of the life-history strategies of triggerfishes assumed the main method used to obtain age estimates, increments counted from thin sections of the first dorsal spine, provided an accurate characterization of population age-based parameters. However, results from bomb radiocarbon validation studies on the two Balistes species demonstrated that spines do not provide accurate ages, but sagittal otoliths do. The main goal of the current study was to provide an updated understanding for triggerfish life-history strategies by using otolith-based age estimates to characterize population age structure and growth for grey triggerfish and queen triggerfish from waters of the south-eastern U.S. Atlantic. The current study is the first to report on sex-specific age and growth information for grey triggerfish using the Δ 14 C-validated otolith-based age estimation method and the results indicate that the previous characterization of Balistes species as exhibiting moderately rapid growth and as relatively short-lived, based on spine-derived age estimates, are flawed. Otolith-based ages indicated that grey triggerfish and queen triggerfish are moderately slow-growing and long-lived species, attaining maximum ages of 21 and 40 years, respectively. Management efforts for triggerfishes should evaluate these new insights and incorporate the results of otolith-based age estimation into future population monitoring efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Formation of wide-blocky calcite veins by extreme growth competition

Liassic limestones on the coast of Somerset in the UK contain dense arrays of calcite microveins with a common, but poorly understood microstructure, characterized by laterally wide crystals that form bridges across the vein. We investigated the mechanisms of formation and evolution of these ‘wide-blocky’ vein microstructures using a combination of high-resolution analytical methods, including virtual petrography, optical cathodoluminescence and scanning electron microscopy techniques (e.g. energy-dispersive X-ray spectrometry, back-scattered electron imaging, cathodoluminescence and electron back-scattered diffraction), laboratory experiments and multiphase field modelling. Our results indicate that the studied veins formed in open, fluid-filled fractures, each in a single opening and sealing episode. As shown by the optical and electron back-scattered diffraction images, the vein crystals grew epitaxially on grains of the wall rock and we hypothesize that their growth rates differed depending on whether the crystals were on a wall rock grain substrate that fractured intergranularly (slow growth rates) or transgranularly (rapid growth rates). Our multiphase field models support this hypothesis, showing that wide, blocky crystals only form where there are significant differences in the growth rate and are dependent on the type of seed grain. These results provide strong evidence for extreme growth competition, a process that we propose controls vein-filling in many micritic carbonate reservoirs, as well as demonstrate that the characteristics of the fracture wall can affect the filling processes in syntaxial veins. Supplementary material: The description and images of the studied thin sections are available at https://doi.org/10.6084/m9.figshare.c.5172371 . High-resolution optical microscopy mosaics (under plane-polarized- and crossed polarized light) of the thin section collection in PetroScan file format are available on request from the authors.

Geology↗
DOE OSTI2025

Ab Initio Insights to Metal Passivation: Diffusion and Defect Formation in Amorphous Zirconia and Alumina

Metal passivation refers to the formation of protective oxide films on metals, which shield them from further corrosion and oxidation, playing a crucial role in maintaining their stability. The mesoscopic Point Defect Model has successfully predicted passivity as a steady state process where oxide growth from oxygen vacancies at the metal/film interface competes with oxide dissolution at the film/environment interface. In this work, informed by the Point Defect Model parameters, we use first-principles calculations to calculate defect formation and atomic diffusion in amorphous materials and correlate these descriptors with the behavior and growth of the oxide film. Focusing on amorphous zirconia and alumina, we demonstrate that defect formation energies exhibit significant variability in amorphous systems. In alumina, vacancies dominate, with cation and anion vacancies occurring at comparable concentrations. Diffusion calculations for stoichiometric amorphous alumina and zirconia, as well as oxygen-deficient zirconia, reveal faster diffusion in the oxygen-deficient case, highlighting the impact of defects on transport. Comparison of calculated self-diffusion coefficients for the dominant defect species with experimentally measured oxide thicknesses shows a clear correlation, suggesting that first-principles-derived diffusivity information can serve as a key descriptor for surface passivation film growth.

Farnell, Mackinzie S. [University of California, B↗