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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Solvent-Dependent Dynamics of Cellulose Nanocrystals in Process-Relevant Flow Fields

Flow-assisted alignment of anisotropic nanoparticles is a promising route for the bottom-up assembly of advanced materials with tunable properties. While aligning processes could be optimized by controlling factors such as solvent viscosity, flow deformation, and the structure of the particles themselves, it is necessary to understand the relationship between these factors and their effect on the final orientation. In this study, we investigated the flow of surface-charged cellulose nanocrystals (CNCs) with the shape of a rigid rod dispersed in water and propylene glycol (PG) in an isotropic tactoid state. In situ scanning small-angle X-ray scattering (SAXS) and rheo-optical flow-stop experiments were used to quantify the dynamics, orientation, and structure of the assigned system at the nanometer scale. The effects of both shear and extensional flow fields were revealed in a single experiment by using a flow-focusing channel geometry, which was used as a model flow for nanomaterial assembly. Due to the higher solvent viscosity, CNCs in PG showed much slower Brownian dynamics than CNCs in water and thus could be aligned at lower deformation rates. Moreover, CNCs in PG also formed a characteristic tactoid structure but with less ordering than CNCs in water owing to weaker electrostatic interactions. The results indicate that CNCs in water stay assembled in the mesoscale structure at moderate deformation rates but are broken up at higher flow rates, enhancing rotary diffusion and leading to lower overall alignment. Albeit being a study of cellulose nanoparticles, the fundamental interplay between imposed flow fields, Brownian motion, and electrostatic interactions likely apply to many other anisotropic colloidal systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of Al on the formation and structure of alkali-silica reaction products

The use of Al-rich supplementary cementitious materials can effectively reduce the expansion of concrete caused by alkali-silica reaction (ASR). However, the role of Al in mitigating the formation and structure of ASR products is only poorly understood, since direct investigation of the reaction in the micro-scale veins of aggregates is difficult. Recent successful synthesis of ASR products provides a unique opportunity to directly assess the role of Al in ASR. In this study, the effect of Al on the formation and structure of ASR products synthesized at 40 and 80 °C is investigated. It is found that the presence of Al in concentration lower than 0.1 mM neither prevents ASR nor alters the structure of the crystalline ASR products formed at 40 °C. However, formation of the crystalline ASR product at 80 °C is lowered at higher Al content due to the formation of a zeolitic precursor.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rich methane oxidation on Pt/Pd/Al 2 O 3 : Steady state performance, multiplicity features, and spatial patterns

Performance features are reported for the catalytic sub-stoichiometric (rich) oxidation of methane on a Pt + Pd/ Al 2 O 3 washcoated monolith over a range of feed temperatures and O 2 /CH 4 for both dry and wet feeds. Near isothermal steady state multiplicity and co-existing states with different methane conversions are presented. The methane conversion vs. O 2 feed concentration consists of a higher conversion regime at lower concentrations and a lower conversion, inhibited regime at higher concentration. Here, the conversion maximum is accompanied by an overlap of the two regimes in the form of a clockwise hysteresis loop. Spatial concentration profiles for the dry feed reveal an upstream oxidation zone and downstream stream reforming zone. Measurements extending beyond the catalyst imply the co-existence of active and inhibited states. Addition of water promotes oxidation and steam reforming while the multiplicity and nonuniform states persist. Underlying mechanistic aspects responsible for the inhibition, rate multiplicity and co-existing states are discussed.

03 NATURAL GAS↗
DOE OSTI2022

The response of accident tolerant fuel cladding to LOCA burst testing: A comparative study of leading concepts

Accident tolerant fuel claddings seek to improve safety margins during loss-of-coolant accident (LOCA) scenarios by reducing cladding steam oxidation rates, hydrogen production, delaying or mitigating cladding burst, and reducing cladding deformation. After rapid and extensive progress in recent years, Cr coated Zr-based alloys, ferritic FeCrAl, and SiC/SiC ceramic matrix composites (CMCs) have emerged as the most promising cladding concepts, but there are few studies comparing the accident tolerance of all three concepts simultaneously. Here, in this study, LOCA burst testing has been conducted on Cr high impulse power magnetron sputtered Zry-4 (Cr/Zry-4), C26M (FeCrAl), and SiC/SiC SiGA (CMC). Experimental observations indicate Cr/Zry-4 burst at higher temperatures than Zry-4 however the effectiveness of the coating on mitigating ZrO 2 formation via Cr 2 O 3 formation depended on physical proximity to the burst opening. No dramatic improvement in diametrical strain nor opening geometry was observed. C26M burst at higher temperatures than Zry-4 at lower pressures, exhibiting small amounts of strain and smaller openings, and formed slow-growing Al 2 O 3 regardless of location. The CMCs did not burst or show any macroscopic signs of deformation, all the way up to an internal cladding pressure of 15.2 MPa. High temperature expanding Nb plug testing indicated that CMC room temperature strength may persist up to 1650°C, with an approximately 40% loss of strength at 1900°C. CMC steam oxidation was also compared to reference chemically vapor deposited SiC up to 1700°C, and CMCs were found to oxidize at slightly accelerated rates that were still orders of magnitude lower than bare Zry-4. Projected H 2 generation during LOCA burst testing showed that when accounting for cladding burst exposing inner diameters to steam, Cr coated Zry-4 reduced H 2 generation by a factor of two compared with bare Zry-4, while both C26M and SiC/SiC reduced H 2 generation by orders of magnitude relative to bare Zry-4.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Seasonal and long-term variations in leaf area of Congolese rainforest

It is important to understand temporal and spatial variations in the structure and photosynthetic capacity of tropical rainforests in a world of changing climate, increased disturbances and human appropriation. The equatorial rainforests of Central Africa are the second largest and least disturbed of the biodiversly-rich and highly productive rainforests on Earth. Currently, there is a dearth of knowledge about the phenological behavior and long-term changes that these forests are experiencing. Here, this study reports on leaf area seasonality and its time trend over the past two decades as assessed from multiple remotely sensed datasets. Seasonal variations of leaf area in Congolese forests derived from MODIS data co-vary with the bimodal precipitation pattern in this region, with higher values during the wet season. Independent observational evidence derived from MISR and EPIC sensors in the form of angular reflectance signatures further corroborate this seasonal behavior of leaf area. The bimodal patterns vary latitudinally within this large region. Two sub-seasonal cycles, each consisting of a dry and wet season, could be discerned clearly. These exhibit different sensitivities to changes in precipitation. Contrary to a previous published report, no widespread decline in leaf area was detected across the entire extent of the Congolese rainforests over the past two decades with the latest MODIS Collection 6 dataset. Long-term precipitation decline did occur in some localized areas, but these had minimal impacts on leaf area, as inferred from MODIS and MISR multi-angle observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Critical Role of Anion–Solvent Interactions for Dynamics of Solvent-in-Salt Solutions

Most polar solvent molecules are unstable toward electrode materials used in Li-based batteries. Solid electrolytes and ionic liquids are far more stable; however, they have relatively low conductivity, and therefore electrical energy storage devices based on them would suffer from low power. Solvent-in-salt (SIS) systems combine chemical stability with relatively high conductivity. Here, we show how the nature of the employed anion affects the structure and dynamics of SIS systems. The transport of ions in lithium bis(fluorosulfonyl)imide (Li-FSI) systems was determined to be always faster than that in lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) systems. Moreover, we found that viscosity does not solely control conductivity and that the lower conductivity of TFSI – solutions is related to their stronger interaction with the solvent. This restricts solvent dynamics and slows down ion motions compared to that of FSI – . Interestingly, the TFSI–solvent interaction also leads to better charge separation (weaker ion–ion correlations) and a higher transference number for Li. Finally, our results suggest that the ability to tune the solvent network formed around the anions may further improve electrolyte conductivity and Li transference number for safer and more efficient energy storage devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Topological Hall Effect in a Topological Insulator Interfaced with a Magnetic Insulator

A topological insulator (TI) interfaced with a magnetic insulator (MI) may host an anomalous Hall effect (AHE), a quantum AHE, and a topological Hall effect (THE). Recent studies, however, suggest that coexisting magnetic phases in TI/MI heterostructures may result in an AHE-associated response that resembles a THE but in fact is not. Here, we report a genuine THE in a TI/MI structure that has only one magnetic phase. The structure shows a THE in the temperature range of T = 2–3 K and an AHE at T = 80–300 K. Over T = 3–80 K, the two effects coexist but show opposite temperature dependencies. Control measurements, calculations, and simulations together suggest that the observed THE originates from skyrmions, rather than the coexistence of two AHE responses. The skyrmions are formed due to a Dzyaloshinskii–Moriya interaction (DMI) at the interface; the DMI strength estimated is substantially higher than that in heavy metal-based systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Blade-Type Reaction Front in Micrometer-Sized Germanium Particles during Lithiation

To investigate the lithium transport mechanism in micrometer-sized germanium (Ge) particles, in situ focused ion beam-scanning electron microscopy was used to monitor the structural evolution of individual Ge particles during lithiation. Our results show that there are two types of reaction fronts during lithiation, representing the differences of reactions on the surface and in bulk. Further, the cross-sectional SEM images and transmission electron microscopy characterizations show that the interface between amorphous Li x Ge and Ge has a wedge shape because of the higher Li transport rate on the surface of the particle. The blade-type reaction front is formed at the interface of the amorphous Li x Ge and crystalline Ge and is attributed to the large strain at the interface.

25 ENERGY STORAGE↗
DOE OSTI2026

Facet Preferencing by Chemical Substitution Controls Semi-Hydrogenation Selectivity in Ternary Pyrite-Type Intermetallic Compounds

Intermetallic compounds serve as model catalysts for selective hydrogenation reactions, offering precise control over the active site composition(s), geometric and electronic structure. The addition of a third element to form a ternary intermetallic alters the exposed crystal facet(s), demonstrating a strategy to impart improved catalytic behavior in intermetallic catalysts. The site-specific substitution of a small fraction of Pd atoms with Au in pyrite-type PdSb 2 results in the preferential exposure of the (100) facet over the (111) facet. Electron back scattered diffraction and density functional theory calculations confirm the facet change upon the substitution of Pd with Au to form the ternary Pd 1−x Au x Sb 2 (0.075 ≤ x ≤ 0.25). The (100) facet demonstrates higher net alkene selectivity due to significantly weaker alkene binding compared to the (111) facet. Distinct from our prior work on chemical substitution to directly alter the active site composition, this work demonstrates the indirect modification of active sites via preferential facet exposure.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Coordination and activation of nitrous oxide by iron zeolites

Iron-containing zeolites are heterogeneous catalysts that exhibit remarkable activity in the selective oxidation of inert hydrocarbons and catalytic decomposition of nitrous oxide (N 2 O). The reduction of N 2 O is critical to both these functions, but experimental data tracking the iron active sites during N 2 O binding and activation are limited. Here, the N 2 O-ligated Fe(ii) active site in iron-exchanged zeolite beta is isolated and characterized by variable-temperature Mössbauer, diffuse reflectance UV-vis-NIR and Fourier transform infrared spectroscopy. N 2 O binds through the terminal nitrogen atom with substantial backbonding from the Fe(ii) centre at low temperature. At higher temperatures, the Fe–N 2 O interaction is weakened, facilitating isomerization to the O-bound form, which is competent in O-atom transfer. Density functional theory calculations show the geometric and electronic structure requirements for N 2 O binding and activation. A geometric distortion imposed by the zeolite lattice plays an important role in activating N 2 O. As a result, this highlights a mechanism for structural control over function in Fe-zeolite catalysts.

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

High speed ultraviolet digital image correlation (UV-DIC) for dynamic strains at extreme temperatures

Digital Image Correlation (DIC) is a camera-based method of measuring full-field displacements and strains from the surface of a deforming object. It can be applied at any length scale (determined by the lenses) and any time scale (determined by the camera), and because it is non-contacting, it can also be used at temperatures much higher than can be withstood by bonded strain gauges. At extreme temperatures, materials emit light in the form of blackbody radiation, which can saturate the camera sensor. It has previously been shown that the emitted light can be effectively screened by using ultraviolet (UV) cameras, lenses, and filters; however, commercially available UV cameras are relatively slow, which limits the speed of combined UV-DIC measurements. In this study, a UV intensifier was paired with a high-speed camera, and its ability to perform UV-DIC at high temperature and high speed was investigated. The system was compared over three different experiments: (A) a quasi-static thermal expansion test at high temperature, (B) a vibration test at room temperature, and (C) the same vibration test repeated at high temperature. The system successfully performed DIC up to at least 1600 °C at frame rates of 5000 fps, which is more than 100 times faster than other examples of UV-DIC in the literature. In all cases, measurements made using the UV intensifier were much noisier than those made without the intensifier, but the intensifier enabled measurements at temperatures well above those which an unfiltered high-speed camera otherwise saturates.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Transitions in the morphology and critical stresses of gliding dislocations in multiprincipal element alloys

Refractory multiprincipal element alloys (MPEAs) are promising material candidates for high-temperature, high-strength applications. However, their deformation mechanisms, particularly at the dislocation scale, are unusual compared to those of conventional alloys, making it challenging to understand the origin of their high strength. Here, using an atomistically informed phase-field dislocation dynamics model, we study transitions in the morphology and critical stresses of long gliding screw dislocations over extended distances in a refractory MPEA. The model MPEA crystal accounts for the atomic-scale fluctuations in chemical composition across the glide planes via spatially correlated lattice energies and for the differences in glide resistances between screw and edge dislocations of unit length. Here, we show that the dislocation moves in a stop-start motion, alternating between wavy morphology in free flight and nearly recovered straight screw orientation in full arrest. The periods of wavy glide are due to variable kink-pair formation and migration rates along the length, where portions with higher rates glide more quickly. The critical stress to initiate motion corresponds to the stress required to form and migrate a kink pair at the weakest region along the length of the dislocation. Heterogeneity in lattice energy leads to variability in the local stress-strain response and to a strain hardening-like response, in which the critical stress to reactivate glide increases with glide distance. Statistical assessment of hundreds of realizations of dislocations indicates that the amount of hardening directly scales with the dispersion in underlying lattice energy.

3-dimensional systems↗
DOE OSTI2023

Phase evolution during conventional and reactive flash sintering of (Mg,Ni,Co,Cu,Zn)O via in situ X-ray diffraction

Reactive flash sintering (RFS) enables the simultaneous synthesis and sintering of ceramics and has been shown to affect the reaction pathway of different materials. Herein, in situ synchrotron X-ray diffraction (XRD) is used to investigate the (Mg,Ni,Co,Cu,Zn)O entropy-stabilized oxide formation during: (i) conventional heating and (ii) RFS under current rate-controlled mode. The same reaction pathway is verified in both instances: the starting rock-salt (RS), spinel (Co 3 O 4 ), tenorite (CuO), and wurtzite (ZnO) phases transform into a single RS phase with a (1 1 1) to (2 0 0) intensity ratio of 0.67, consistent with a random distribution of the cations into the structure. Pt lattice peak shift from the XRD patterns is used as standard to monitor the sample surface temperature, revealing a strong endothermic reaction during the RS single-phase formation (Pt peaks shift toward higher angles while increasing sample temperature/current density). Furthermore, in RFS, the single-phase RS structure is formed in just 60 s at a furnace temperature of 600°C and a current rate of 220 mA mm -2 /min. Therefore, RFS greatly accelerates the synthesis of (Mg,Ni,Co,Cu,Zn)O, however, it does not play a role in the reaction pathway for this material formation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of CELF Pretreatment Severity on Lignin Structure and the Lignin-Based Polyurethane Properties

Conversion of technical lignin into performance biopolymers such as polyurethane offers environmental and economic advantages when combined with production of biofuels from biomass sugars, presenting significant interest toward studying the role of pretreatment on lignin structure and functionality. Co-solvent enhanced lignocellulosic fractionation (CELF) pretreatment, employing acidic aqueous tetrahydrofuran (THF) mixtures, was developed to effectively break down the lignin-carbohydrate matrix and promote extraction of lignin from lignocellulosic biomass with desirable purity and yield. In this study, we report the effects of CELF pretreatment reaction severity on the molecular structure of CELF-extracted lignin and its impact toward the mechanical properties of the resulting lignin-based polyurethanes. Reaction temperature was found to play the most significant role, compared to reaction time and acidity, in manipulating structural features such as molecular weight, functionality and intra-polymer structure. At the severe reaction conditions at 180°C, the order of reactivity for primary lignin interlinkages characterized by semiquantitative HSQC NMR analysis were found to be β-ether > phenylcoumaran (β−5′) > resinol (β−β′) facilitating a high degree of depolymerization and yielding a high frequency of free phenolics and reduced aliphatic hydroxyl groups. All side-chain interlinkages were depleted converting guaiacyl subunits into condensed forms, while still retaining uncondensed syringyl subunits. Under the mild 150°C temperature reaction, CELF lignin had higher molecular weight and retained more β-ether interlinkages. The results from CELF lignin-based polyurethane synthesis indicated that the tensile properties depended on the miscibility of CELF lignin with other components and low molecular weight cuts improved the dispersion of lignin in the polyurethane network. Pre-mixing of CELF with poly(ethylene glycol) (PEG) reduced the brittleness and improved the ductility of the CELF lignin-PEG polyurethanes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Inkless, dry printing nanographene via in-Situ Coordinated laser ablation and sintering processes

Printing carbon, such as graphene and other carbon structures, for flexible and printed electronics currently relies on either ink-based printing, laser-induced forward transfer (LIFT), or laser-induced graphitization (LIG) to convert carbon-rich precursor materials, such as polymers, to graphene-like carbon structures. Liquid inks contain toxic solvents, surfactants, and stabilizing additives that degrade electrical conductivity and require high-temperature post-processing. On the other hand, LIG is limited by the substrate. Here, this study introduces an additive manufacturing method for dry-printing carbon nanomaterials, ranging from amorphous carbon to crystalline graphene-like structures, on various substrates. The system utilizes laser ablation of a solid graphite target to create pure carbon nanoparticles in situ and on demand. An inert gas carries the nanoparticles onto the substrate, where they can be deposited either as amorphous structures or laser-sintered in real time to form various graphitic structures. The study of laser processing parameters, specifically fluence and pulse repetition frequency, revealed three unique regimes of nanostructure evolution that influence the morphological and electrical properties of these printed structures. Raman spectroscopy confirmed graphitization with a resistivity slightly higher than that of the bulk graphite target. The conductivity/resistivity could be tuned as a function of sintering laser power. Scanning transmission electron microscopy (STEM) revealed that turbostratic nanographene formed with an interlayer spacing of 0.40 nm. Despite ink-based printing methods, such as screen printing, inkjet printing (IJP), and aerosol jet printing (AJP), this eco-friendly and green manufacturing technique could eliminate toxic chemicals, reduce environmental impact, and enable single-step fabrication of carbon-based devices for applications in wearable sensors, energy storage, flexible electronics, and Internet of Things (IoT) devices.

Additive nanomanufacturing↗
DOE OSTI2023

Unraveling Joint Evolution of Bars, Star Formation, and Active Galactic Nuclei of Disk Galaxies

We aim to unravel the interplay between bars, star formation (SF), and active galactic nuclei (AGNs) in barred galaxies. To this end, we utilize the SDSS DR12 to select a sample of nearby (0.02 < z < 0.06) disk galaxies that are suitable for bar examination (M r < –20.12 and inclination ≲53°). We identify 3662 barred galaxies and measure the length and axis ratio of each bar. We invent new bar parameters that mitigate the stellar and bulge mass biases and show, for the first time, that the evolution of non-AGN and AGN-hosting barred galaxies should be tracked using different bar parameters: the bar length for non-AGN galaxies and the bar axis ratio for AGN-hosting galaxies. Our analysis confirms that barred galaxies have a higher specific SF rate than unbarred control galaxies. Moreover, we find a positive correlation of bar length with both the SF enhancement and the centrally star-forming galaxy fraction, indicating the interconnectivity of bars and SF through the bar-driven gas inflow. We also find that, while the AGN fraction of barred galaxies is the same as that of the unbarred control sample, galaxies hosting more massive black holes (BHs) have rounder (i.e., higher axis ratio) bars, implying that the bar is not a cause of AGN activity; rather, AGNs appear to regulate bars. Our findings corroborate theoretical predictions that bars in non-AGN galaxies grow in length, and bars in AGN-hosting galaxies become rounder as BHs grow and eventually get destroyed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Cascades between Light and Heavy Fermions in the Normal State of Magic-Angle Twisted Bilayer Graphene

We present a framework for understanding the cascade transitions and the Landau level degeneracies of twisted bilayer graphene. The Coulomb interaction projected onto narrow bands causes the charged excitations at an integer filling to disperse, forming new bands. If the excitation moves the filling away from the charge neutrality point, then it has a band minimum at the moiré Brillouin zone center with a small mass that compares well with the experiment; if towards the charge neutrality point, then it has a much larger mass and a higher degeneracy. At a nonzero density away from an integer filling the excitations interact. The system on the small mass side has a large bandwidth and forms a Fermi liquid. On the large mass side the bandwidth is narrow, the compressibility is negative and the Fermi liquid is likely unstable. This explains the observed sawtooth features in compressibility, the Landau fans pointing away from charge neutrality and their degeneracies. The framework sets the stage for superconductivity at lower temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Solution Chemistry to Control Boron-Containing Monolayers on Silicon: Reactions of Boric Acid and 4-Fluorophenylboronic Acid with H- and Cl-terminated Si(100)

In this work, the reactions of boric acid and 4-fluorophenylboronic acid with H- and Cl-terminated Si(100) surfaces in solution were investigated. X-ray photoelectron spectroscopy (XPS) studies reveal that both molecules react preferentially with Cl–Si(100) and not with H–Si(100) at identical conditions. On Cl–Si(100), the reactions introduce boron onto the surface, forming a Si–O–B structure. The quantification of boron surface coverage demonstrates that the 4-fluorophenylboronic acid leads to ~2.8 times higher boron coverage compared to that of boric acid on Cl–Si(100). Consistent with these observations, density functional theory studies show that the reaction of boric acid and 4-fluorophenylboronic acid is more favorable with the Cl- versus H-terminated surface and that on Cl–Si(100) the reaction with 4-fluorophenylboronic acid is ~55.3 kJ/mol more thermodynamically favorable than the reaction with boric acid. The computational studies were also used to demonstrate the propensity of the overall approach to form high-coverage monolayers on these surfaces, with implications for selective-area boron-based monolayer doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗