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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

High Resolution Ocean Surface Wave Hindcast (US Wave) Data

The development of this dataset was funded by the U.S. Department of Energy, Office of Energy Efficiency & Renewable Energy, Water Power Technologies Office to improve our understanding of the U.S. wave energy resource and to provide critical information for wave energy project development and wave energy converter design. This high resolution publicly available long-term wave hindcast dataset will - when complete - cover the entire U.S. Exclusive Economic Zone (EEZ). Available data includes the Hawaiian Islands, West and Atlantic Coasts, with future additions including the Alaskan coasts, Gulf of Mexico and the Freely associated States. The data can be used to investigate the historical record of wave statistics at any U.S. site. As such, the dataset could also be of value to any entity with marine operations inside the U.S. EEZ. These data are available for download without login credentials through the free and publicly accessible Open Energy Data Initiative (OEDI) data viewer which allows users to browse and download individual or groups of files.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Do Dominant Ants Affect Secondary Productivity, Behavior and Diversity in a Guild of Woodland Ants?

The degree to which competition by dominant species shapes ecological communities remains a largely unresolved debate. In ants, unimodal dominance–richness relationships are common and suggest that dominant species, when very abundant, competitively exclude non-dominant species. However, few studies have investigated the underlying mechanisms by which dominant ants might affect coexistence and the maintenance of species richness. In this study, we first examined the relationship between the richness of non-dominant ant species and the abundance of a dominant ant species, Formica subsericea, among forest ant assemblages in the eastern US. This relationship was hump-shaped or not significant depending on the inclusion or exclusion of an influential observation. Moreover, we found only limited evidence that F. subsericea negatively affects the productivity or behavior of non-dominant ant species. For example, at the colony-level, the size and productivity of colonies of non-dominant ant species were not different when they were in close proximity to dominant ant nests than when they were away and, in fact, was associated with increased productivity in one species. Additionally, the number of foraging workers of only one non-dominant ant species was lower at food sources near than far from dominant F. subsericea nests, while the number of foragers of other species was not negatively affected. However, foraging activity of the non-dominant ant species was greater at night when F. subsericea was inactive, suggesting a potential mechanism by which some non-dominant species avoid interactions with competitively superior species. Gaining a mechanistic understanding of how patterns of community structure arise requires linking processes from colonies to communities. Our study suggests the negative effects of dominant ant species on non-dominant species may be offset by mechanisms promoting coexistence.

Formicidae↗
NASA NTRS1966

Four-fermion interaction Lagrangians

Pauli exclusion principle and Fierz rearrangement theorem shown to limit arbitrariness of Lorentz invariant interaction Lagrangian for self-coupled Dirac field

LAGRANGE EQUATION↗
DOE OSTI2023

Semiconductor Thermal and Electrical Properties Decoupled by Localized Phonon Resonances

Abstract Thermoelectric materials convert heat into electricity through thermally driven charge transport in solids or vice versa for cooling. To compete with conventional energy‐conversion technologies, a thermoelectric material must possess the properties of both an electrical conductor and a thermal insulator. However, these properties are normally mutually exclusive because of the interconnection between scattering mechanisms for charge carriers and phonons. Recent theoretical investigations on sub‐device scales have revealed that nanopillars attached to a membrane exhibit a multitude of local phonon resonances, spanning the full spectrum, that couple with the heat‐carrying phonons in the membrane and cause a reduction in the in‐plane thermal conductivity, with no expected change in the electrical properties because the nanopillars are outside the pathway of voltage generation and charge transport. Here this effect is demonstrated experimentally for the first time by investigating device‐scale suspended silicon membranes with GaN nanopillars grown on the surface. The nanopillars cause up to 21% reduction in the thermal conductivity while the power factor remains unaffected, thus demonstrating an unprecedented decoupling in the semiconductor's thermoelectric properties. The measured thermal conductivity behavior for coalesced nanopillars and corresponding lattice‐dynamics calculations provide evidence that the reductions are mechanistically tied to the phonon resonances. This finding paves the way for high‐efficiency solid‐state energy recovery and cooling.

Spann, Bryan T.↗
DOE OSTI2023

Overcoming Barriers Associated with Oral Delivery of Differently Sized Fluorescent Core‐Shell Silica Nanoparticles

Oral delivery, while a highly desirable form of nanoparticle-drug administration, is limited by challenges associated with overcoming several biological barriers. Here, in this study, the authors study how fluorescent and poly(ethylene glycol)-coated (PEGylated) core-shell silica nanoparticles sized 5 to 50 nm interact with major barriers including intestinal mucus, intestinal epithelium, and stomach acid. From imaging fluorescence correlation spectroscopy studies using quasi-total internal reflection fluorescence microscopy, diffusion of nanoparticles through highly scattering mucus is progressively hindered above a critical hydrodynamic size around 20 nm. By studying Caco-2 cell monolayers mimicking the intestinal epithelia, it is observed that ultrasmall nanoparticles below 10 nm diameter (Cornell prime dots, [C’ dots]) show permeabilities correlated with high absorption in humans from primarily enhanced passive passage through tight junctions. Particles above 20 nm diameter exclusively show active transport through cells. After establishing C’ dot stability in artificial gastric juice, in vivo oral gavage experiments in mice demonstrate successful passage through the body followed by renal clearance without protein corona formation. Results suggest C’ dots as viable candidates for oral administration to patients with a proven pathway towards clinical translation and may generate renewed interest in examining silica as a food additive and its effects on nutrition and health.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reconfigurable Cascaded Thermal Neuristors for Neuromorphic Computing

While the complementary metal-oxide semiconductor (CMOS) technology is the mainstream for the hardware implementation of neural networks, an alternative route is explored based on a new class of spiking oscillators called “thermal neuristors”, which operate and interact solely via thermal processes. Utilizing the insulator-to-metal transition (IMT) in vanadium dioxide, a wide variety of reconfigurable electrical dynamics mirroring biological neurons is demonstrated. Notably, inhibitory functionality is achieved just in a single oxide device, and cascaded information flow is realized exclusively through thermal interactions. To elucidate the underlying mechanisms of the neuristors, a detailed theoretical model is developed, which accurately reflects the experimental results. In conclusion, this study establishes the foundation for scalable and energy-efficient thermal neural networks, fostering progress in brain-inspired computing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Armor for Steel: Facile Synthesis of Hexagonal Boron Nitride Films on Various Substrates

Abstract While hexagonal boron nitride (hBN) has been widely used as a buffer or encapsulation layer for emerging electronic devices, interest in utilizing it for large‐area chemical barrier coating has somewhat faded. A chemical vapor deposition process is reported here for the conformal growth of hBN on large surfaces of various alloys and steels, regardless of their complex shapes. In contrast to the previously reported very limited protection by hBN against corrosion and oxidation, protection of steels against 10% HCl and oxidation resistance at 850 °C in air is demonstrated. Furthermore, an order of magnitude reduction in the friction coefficient of the hBN coated steels is shown. The growth mechanism is revealed in experiments on thin metal films, where the tunable growth of single‐crystal hBN with a selected number of layers is demonstrated. The key distinction of the process is the use of N 2 gas, which gets activated exclusively on the catalyst's surface and eliminates adverse gas‐phase reactions. This rate‐limiting step allowed independent control of activated nitrogen along with boron coming from a solid source (like elemental boron). Using abundant and benign precursors, this approach can be readily adopted for large‐scale hBN synthesis in applications where cost, production volume, and process safety are essential.

2D materials↗
DOE OSTI2025

Molecular Simulation of Functionalized Covalent Organic Framework Membranes for Inorganic Salt Separation

Covalent organic frameworks (COFs) enable molecular-level design of nanochannels for selective separation in pressure-driven membrane processes. Through variation of building blocks and, subsequently, the pore structure and chemistry, membrane performance can be tailored. This study employs nonequilibrium molecular dynamics simulations to theoretically demonstrate the tunable selectivity of COF membranes through a bottom-up functionalization approach. Water and salt transport are evaluated for six β-ketoenamine-linked COFs with varying multilayer thicknesses. For the thinnest multilayer (0.64–0.72 nm), all COFs exhibit low sodium sulfate (Na 2 SO 4 ) rejection (55–66%). However, 20 stacked sheets (6.4–7.2 nm) provide 67–98% rejection, with the sulfonated COF providing the highest Na 2 SO 4 rejection. Analysis of time-resolved ion density profiles reveals that solute rejection is primarily governed by interfacial exclusion arising from pore size and functional group chemistry. Although increasing salt rejection compromises water permeance, the permeance of all COF membranes is at least two orders of magnitude greater than that of a commercially available nanofiltration membrane. Overall, this work guides the rational design of COF membranes for aqueous salt separation.

Nanofiltration↗
DOE OSTI2020

An In Situ Formed Surface Coating Layer Enabling LiCoO 2 with Stable 4.6 V High‐Voltage Cycle Performances

Abstract The development of high‐voltage LiCoO 2 is essential for achieving lithium‐ion batteries with high volumetric energy density, however, it faces a great deal of challenges owing to the materials, structure and interfacial instability issues. In this work, a strategy is developed, through heat annealing a precoated surface layer to in situ form a high‐voltage‐stable surface coating layer, which is demonstrated to be highly effective to improve the high‐voltage performance of LiCoO 2 . It is discovered that LiCoO 2 reacts with Li 1.5 Al 0.5 Ti 1.5 (PO 4 ) 3 (LATP) at 700 °C to form exclusively spinel phases in addition to Li 3 PO 4 , which are structurally coherent to the layered lattice of LiCoO 2 . The heat annealing of the precoated thin layer of LATP enables the formation of a high‐quality surface layer. Spinel phases possess high‐voltage‐stable structures with much weaker oxidizing ability of lattice oxygen than layered structure. In addition, the Li 3 PO 4 is a good lithium‐ion conductor with excellent chemical stability at high voltages. All these benefits contribute to the construction of a uniform and conformal high‐voltage‐stable surface layer with favorable lithium conducting kinetics at the LiCoO 2 surface. The modified LiCoO 2 shows excellent 4.6 V high‐voltage cycle performance at both room temperature and 45 °C. The thermal stability is greatly enhanced as well.

Wang, Yi↗
DOE OSTI2024

Strategically Modified Ligand Incorporating Mixed Phosphonate and Carboxylate Groups to Enhance Performance in All-Iron Redox Flow Batteries

Iron redox flow batteries (Fe-RFBs) hold significant promise for achieving cost-effectiveness and utilizing abundant materials for stationary energy storage applications. Here, a design of a novel Fe complex utilizing a nitrogenous phosphonate/carboxylate mixed ligand, N,N-Bis(phosphonomethyl)glycine (BMPG), is presented to achieve high performance Fe anolyte. Compared to its all-phosphonate form, nitrilotri(methylphosphonic acid) (NTMPA), the new complex Fe(BPMG) 2 demonstrates a negatively shifted redox potential, resulting in ≈0.07 V (≈10%) increase in battery output voltage. Full battery testing paired with ferrocyanide catholyte demonstrates stable cycling (capacity degradation <0.0001%/cycle) over 730 consecutive charge/discharge cycles with Coulombic Efficiency of 100% at a current density of 20 mA cm -2 under near neutral pH (≈8). Of particular interest, density functional theory (DFT) studies and operando Raman measurements provide strong evidence supporting a molecular structure in BPMG, which reveals the mixed phosphonate/carboxylate groups in BPMG maintain the octahedral coordination of the Fe ion center with phosphonates exclusively, while leaving the carboxylate unbound for both Fe(II) and Fe(III) complexes. This structural similarity between BPMG-based Fe(II) and Fe(III) complexes effectively mitigates the slow redox reaction kinetics observed in Fe(NTMPA) 2 anolyte, where significant ligand reorientation occurs between Fe(II) and Fe(III) complexes.

25 ENERGY STORAGE↗
DOE OSTI2024

Unveiling the nanoscale architectures and dynamics of protein assembly with in situ atomic force microscopy

Proteins play a vital role in different biological processes by forming complexes through precise folding with exclusive inter- and intra-molecular interactions. Understanding the structural and regulatory mechanisms underlying protein complex formation provides insights into biophysical processes. Furthermore, the principle of protein assembly gives guidelines for new biomimetic materials with potential applications in medicine, energy, and nanotechnology. Atomic force microscopy (AFM) is a powerful tool for investigating protein assembly and interactions across spatial scales (single molecules to cells) and temporal scales (milliseconds to days). It has significantly contributed to understanding nanoscale architectures, inter- and intra-molecular interactions, and regulatory elements that determine protein structures, assemblies, and functions. This review describes recent advancements in elucidating protein assemblies with in situ AFM. We discuss the structures, diffusions, interactions, and assembly dynamics of proteins captured by conventional and high-speed AFM in near-native environments and recent AFM developments in the multimodal high-resolution imaging, bimodal imaging, live cell imaging, and machine-learning-enhanced data analysis. These approaches show the significance of broadening the horizons of AFM and enable unprecedented explorations of protein assembly for biomaterial design and biomedical research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical Vapor Deposition for Atomically Dispersed and Nitrogen Coordinated Single Metal Site Catalysts

Abstract Atomically dispersed and nitrogen coordinated single metal sites (M‐N‐C, M=Fe, Co, Ni, Mn) are the popular platinum group‐metal (PGM)‐free catalysts for many electrochemical reactions. Traditional wet‐chemistry catalyst synthesis often requires complex procedures with unsatisfied reproducibility and scalability. Here, we report a facile chemical vapor deposition (CVD) strategy to synthesize the promising M‐N‐C catalysts. The deposition of gaseous 2‐methylimidazole onto M‐doped ZnO substrates, followed by an in situ thermal activation, effectively generated single metal sites well dispersed into porous carbon. In particular, an optimal CVD‐derived Fe‐N‐C catalyst exclusively contains atomically dispersed FeN 4 sites with increased Fe loading relative to other catalysts from wet‐chemistry synthesis. The catalyst exhibited outstanding oxygen‐reduction activity in acidic electrolytes, which was further studied in proton‐exchange membrane fuel cells with encouraging performance.

Liu, Shengwen↗
DOE OSTI2020

Directional Bonding in Decaniobate Inorganic Frameworks

Abstract Metal–oxo clusters offer an opportunity to assemble inorganic and metal–organic frameworks (MOFs) by a controlled building‐block approach, which led to the revolutionary discoveries of zeolites and MOFs. Polyoxometalate clusters are soluble in water, but more challenging to link into frameworks; the inert oxo‐caps that provide solubility are resistant to replacement or further connectivity. We demonstrate how the unique directional bonding and varying basicity of the decaniobate ([Nb 10 ]) oxo‐caps can be exploited to build 1D, 2D, and 3D inorganic frameworks. In nine structures, A + (A=Li, Na, K, Rb and Cs), AE 2+ (AE=Ca, Sr, Ba) and Mn 2+ demonstrate that the dimensionality of the obtained material is controlled by cation charge and size. Increased cation charge decreases selectivity for oxo‐site bonding, leading to higher dimensional linking. Larger cation radii also decreases bonding selectivity, yielding higher dimensional materials. Ion‐exchange studies of the A + ‐Nb 10 family shows exclusive selectivity for Cs + over other alkalis, which is important for radioactive Cs removal and sequestration.

Martin, Nicolas P.↗
DOE OSTI2021

Synthesis, Electronic Structure, and Reactivity of a Planar Four‐Coordinate, Cobalt–Imido Complex

Abstract A four‐coordinate cobalt–imido complex, ( t Bu mPNP)Co=NMes ( t Bu mPNP=modified PNP pincer ligand) has been synthesized from addition of 2,4,6‐trimethylphenylazide (Mes–N 3 ) to the corresponding dinitrogen complex. The solid‐state structure determined by X‐ray diffraction established a rare, idealized planar geometry with a Co=N bond distance of 1.716(2) Å. Magnetic measurements revealed an S =1 ground state with CAS‐SCF calculations supporting radical character on the imide nitrogen. Thermolysis of the cobalt–imido compound induced selective insertion of the imido group into a Co−P bond and yielded a three‐coordinate cobalt complex with a distorted T‐shaped geometry. Transition state analysis conducted with DFT calculations established the thermodynamic stability of the P–N coupled product and provided insight into the exclusive selectivity.

Park, Yoonsu↗
DOE OSTI2021

Dual‐Ion Intercalation and High Volumetric Capacitance in a Two‐Dimensional Non‐Porous Coordination Polymer

Abstract Intercalation is a promising ion‐sorption mechanism for enhancing the energy density of electrochemical capacitors (ECs) because it offers enhanced access to the electrochemical surface area. It requires a rapid transport of ions in and out of a host material, and it must occur without phase transformations. Materials that fulfil these requirements are rare; those that do intercalate almost exclusively cations. Herein, we show that Ni 3 (benzenehexathiol) (Ni 3 BHT), a non‐porous two‐dimensional (2D) layered coordination polymer (CP), intercalates both cations and anions with a variety of charges. Whereas cation intercalation is pseudocapacitive, anions intercalate in a purely capacitive fashion. The excellent EC performance of Ni 3 BHT provides a general basis for investigating similar dual‐ion intercalation mechanisms in the large family of non‐porous 2D CPs.

Banda, Harish↗
DOE OSTI2022

Maximum Impact of Ionic Strength on Acid‐Catalyzed Reaction Rates Induced by a Zeolite Microporous Environment

Abstract The intracrystalline ionic environment in microporous zeolite can remarkably modify the excess chemical potential of adsorbed reactants and transition states, thereby influencing the catalytic turnover rates. However, a limit of the rate enhancement for aqueous‐phase dehydration of alcohols appears to exist for zeolites with high ionic strength. The origin of such limitation has been hypothesized to be caused by the spatial constraints in the pores via, e.g., size exclusion effects. It is demonstrated here that the increase in turnover rate as well as the formation of a maximum and the rate drop are intrinsic consequences of the increasingly dense ionic environment in zeolite. The molecularly sized confines of zeolite create a unique ionic environment that monotonically favors the formation of alcohol‐hydronium ion complexes in the micropores. The zeolite microporous environment determines the kinetics of catalytic steps and tailors the impact of ionic strength on catalytic rates.

Liu, Qiang↗
DOE OSTI2022

Temperature‐Programmed Separation of Hexane Isomers by a Porous Calcium Chloranilate Metal‐Organic Framework

Abstract The full separation of alkane isomers as a function of different degrees of branching remains a daunting challenge due to its stringent requirement with respect to pore dimensions of the adsorbents. In this work, we report a novel microporous coordination network built on calcium (II) and chloranilate. The compound has a flexible framework and exhibits temperature‐dependent adsorption behavior toward hexane isomers. At 30 °C, it accommodates substantial amounts of linear and monobranched hexanes but fully excludes their dibranched isomer, and at elevated temperatures such as 150 °C, it acts as a splitter for linear and branched alkanes. Its capability of efficient discrimination of hexane isomers as a function of branching is verified by experimental breakthrough measurements. Ab initio calculations have uncovered the underlying selective size‐exclusion separation mechanism.

Lin, Yuhan↗
DOE OSTI2023

Kinetic Control via Binding Sites within the Confined Space of Metal Metalloporphyrin‐Frameworks for Enhanced Shape‐Selectivity Catalysis

Abstract One striking feature of enzyme is its controllable ability to trap substrates via synergistic or cooperative binding in the enzymatic pocket, which renders the shape‐selectivity of product by the confined spatial environment. The success of shape‐selective catalysis relies on the ability of enzyme to tune the thermodynamics and kinetics for chemical reactions. In emulation of enzyme's ability, we showcase herein a targeting strategy with the substrate being anchored on the internal pore wall of metal‐organic frameworks (MOFs), taking full advantage of the sterically kinetic control to achieve shape‐selectivity for the reactions. For this purpose, a series of binding site‐accessible metal metalloporphyrin‐frameworks (MMPFs) have been investigated to shed light on the nature of enzyme‐mimic catalysis. They exhibit a different density of binding sites that are well arranged into the nanospace with corresponding distances of opposite binding sites. Such a structural specificity results in a facile switch in selectivity from an exclusive formation of the thermodynamically stable product to the kinetic product. Thus, the proposed targeting strategy, based on the combination of porous materials and binding events, paves a new way to develop highly efficient heterogeneous catalysts for shifting selectivity.

Zhang, Weijie↗