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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Structural manipulation approaches towards enhanced sodium ionic conductivity in Na-rich antiperovskites

High-performance solid electrolytes are critical for realizing all-solid-state batteries with enhance safety and cycling efficiency. However, currently available candidates (sulfides and the NASICON-typ ceramics) still suffer from drawbacks such as inflammability, high-cost and unfavorable machinability Here we present the structural manipulation approaches to improve the sodium ionic conductivity in series of affordable Na-rich antiperovskites. Experimentally, the whole solid solutions of Na 3 OX (X ¼ Cl Br, I) are synthesized via a facile and timesaving route from the cheapest raw materials (Na, NaOH an NaX). The materials are nonflammable, suitable for thermoplastic processing due to low melting temperature (<300° C) without decomposing. Notably, owing to the flexibility of perovskite-type structure it's feasible to control the local structure features by means of size-mismatch substitution an unequivalent-doping for a favorable sodium ionic diffusion pathway. Enhancement of sodium ioni conductivity by 2 magnitudes is demonstrated by these chemical tuning methods. The optimized sodiu ionic conductivity in Na 2.9 Sr 0.05 OBr 0.6 I 0.4 bulk samples reaches 1.9 10 - 3 S/cm at 200° C and even highe at elevated temperature. Here, we believe further chemical tuning efforts on Na-rich antiperovskites wil promote their performance greatly for practical all-solid state battery applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Network-Wide Traffic Signal Control Using Bilinear System Modeling and Adaptive Optimization

This study proposes a new multi-input multi-output optimal bilinear signal control method in which a bilinear dynamic model approximation is used to capture the nonlinear dynamics of the urban traffic networks. With signal green time splits as the control input and traffic delay changes as the output for each intersections in the network, a bilinear system model was developed, which, on the basis of linear system modeling, takes interactions among traffic delays and signal timing splits into consideration. Based on the bilinear system modeling framework, we conducted two steps in each time interval to derive traffic control strategies: (1) we used the normalized least-squared algorithm to estimate system parameters; and (2) we solved an online optimization problem to obtain the updated traffic control inputs for the signal timing that minimizes future traffic delays. We evaluated the proposed method in a microscopic traffic simulation environment (VISSIM) with a 35-intersection network of Bellevue city in Washington. Two different traffic demand patterns: (1) normal traffic demands; and (2) time-varying traffic demands were simulated to compare the performance of different control strategies. Experimental results show that (1) the proposed bilinear system model can better describe traffic system dynamics than linear-model based methods, such as our previously developed linear-quadratic regulator control; and (2) the proposed method outperforms the state-of-the-art signal control strategies, namely the max-pressure and the self-organizing traffic light control methods. We have also shown that the proposed method is applicable to all other possible network layouts and signal controller phasing structures.

42 ENGINEERING↗
DOE OSTI2017

Development and Modeling of a Novel Self-Assembly Process for Polymer and Polymeric Composite Nanoparticles

Extensive computational simulations and experiments have been used to investigate the structure, dynamics and resulting photophysical properties of a number para-phenylenevinylene (PPV) based polymers and oligomers. These studies have shown how the morphology and structure are controlled to a large extent by the nature of the solute-solvent interactions in the initial solution phase preparation. A good solvent such as dichloromethane generates non-compact structures with more of a defect-extended chain like morphology while a bad solvent such as toluene leads to compact organized and folded structures with rod-like morphologies. Secondary structural organization is induced by using the solution phase structures to generate solvent-free single molecule nanoparticles. These nanoparticles are very compact and rod shaped, consisting of near-cofacial ordering of the conjugated PPV chain backbones between folds located at tetrahedral defects (sp3 C-C bonds). The resulting photophysical properties exhibit a significant enhancement in the photoluminescence quantum yield, lifetime, and stability. In addition, the single molecule nanoparticles have Gaussian-like emission spectra with discrete center frequencies that are correlated to a conjugation length, allowing the design of nanoparticles which luminesces at a particular frequency. We followed a similar approach and applied a comparable methodology in our recent work on polythiophenes in order to study the effect of polymer architecture on nanoscale assembly. Unlike linear chains of comparable size, we observed aggregation of the bottlebrush architecture of poly(norbornene)-g-poly(3-hexylthiophene) (PNB-g-P3HT) after the freeze-drying and dissolution processes. The behavior can be attributed to a significant enhancement in the number of π-π interactions between grafted P3HT side chains.

Sumpter, Bobby G.↗
DOE OSTI2015

Microstructure and defects probed by Raman spectroscopy in lithium niobate crystals and devices

Raman microprobe applied on LiNbO{sub 3} (LN) crystals and derived materials or devices is shown to be a tool to detect either local variations or changes of the whole structure. Position, width, or intensity of one Raman line can be used as markers of a structural change. Indeed, each Raman line can be assigned to a peculiar ionic motion and is differently sensitive to application of strain, temperature change, and electric field. Some vibrational modes are especially associated to the site of Li ion, or Nb ion, or still oxygen octahedron, so that they can be affected by the introduction of dopant ion on one or another site. Therefore, Raman Spectroscopy (RS) can be used as a site spectroscopy to describe the mechanism of doping incorporation in the LN lattice, allowing the optimization of some linear and non-linear optical properties according to the dopant concentration and substitution site. The composition or the content of non-stoichiometry related defects could be derived from the width of some lines. Any damage or local disorder can be detected by a line broadening. The quality or preservation of the structure after chemical treatment, or laser pulses, can be thus checked. The structure of ion-implanted or proton-exchanged wave-guides and periodically poled lithium niobate as well can be imaged from frequency shift or intensity change of some lines. RS is thus a useful way to control the structure of LN and/or to optimize the preparation parameters and its properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Generalizable, tunable control of divalent cation solvation structure via mixed anion contact ion pair formation

Multivalent batteries are a promising new technology for energy storage, but they face challenges to developing suitable electrolytes that can support reversible deposition/dissolution at the metal anode and enable compatibility with high voltage oxide cathode materials. Here, in this work, we investigate the solvation behavior of Zn 2+ , Mg 2+ , Ca 2+ and Cu 2+ in mixed anion electrolytes containing TFSI - and Cl - . Raman and nuclear magnetic resonance spectroscopies are utilized to probe the bulk solvation structure of these electrolytes and demonstrate that mixed anion contact ion pairs (CIPs) are formed in all four systems, indicating this behavior is likely general to divalent cations. Furthermore, the relative population of mixed anion CIPs can be tuned by controlling the relative ratio of TFSI : Cl, with significant CIP populations observed even at low relative fractions of Cl - . These findings imply that modifying the anion chemistry can easily adjust the solvation structure of bulk cations, which has important implications for the development of next-generation electrolytes. By understanding the factors that influence the formation of mixed anion CIPs, we can design systems that promote the formation of electrochemically-active solvation structures that can enable multivalent batteries with improved performance and lifetimes.

25 ENERGY STORAGE↗
DOE OSTI2020

Distributed gather/scatter operations across a network of memory nodes

Devices, methods, and systems for distributed gather and scatter operations in a network of memory nodes. A responding memory node includes a memory; a communications interface having circuitry configured to communicate with at least one other memory node; and a controller. The controller includes circuitry configured to receive a request message from a requesting node via the communications interface. The request message indicates a gather or scatter operation, and instructs the responding node to retrieve data elements from a source memory data structure and store the data elements to a destination memory data structure. The controller further includes circuitry configured to transmit a response message to the requesting node via the communications interface. The response message indicates that the data elements have been stored into the destination memory data structure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Phase Behavior of Charged Star Block Copolymers at Fluids Interface

The phase behavior of block copolymers (BCPs) at the water-oil interface is influenced by the segmental interaction parameter (χ) and chain architecture. We synthesized a series of star block copolymers (s-BCPs) having polystyrene (PS) as core and poly(2-vinylpyridine) (P2VP) as corona. The interaction parameters of block-block (χ PS-P2VP ) and block-solvent (χ P2VP-solvent ) were varied by adjusting the pH of the aqueous solution. Lowering pH increased the fraction of quaternized-P2VP (Q-P2VP) with enhanced hydrophilicity. By transferring the equilibrated interfacial assemblies, morphologies ranging from bicontinuous films at pH of 7 and 3.1 to nanoporous and nanotubular structure at pH of 0.65 were observed. The nanoporous films formed hexagonally packed pores in s-BCP matrix, while nanotubes comprised Q-P2VP as corona and PS as core. Control over pore size, d-spacing between pores, and nanotube diameters was achieved by varying polymer concentration, molecular weight, volume fraction and arm number of s-BCPs. Large-scale nanoporous films were obtained by freeze-drying emulsions. Remarkably, the morphologies of linear BCPs were inverted, forming hexagonal-packed rigid spherical micelles with Q-P2VP as core and PS as corona in multilayer. Here, this work provides insights of phase behaviors of BCP at fluids interface and offer a facile approach to prepare nanoporous film with well-controlled pore structure.

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

Abiotic influences on continuous conifer forest structure across a subalpine watershed

Understanding the abiotic drivers of high-elevation forest physiognomy is essential for forecasting how mountain ecosystems will respond to emerging environmental pressures. Most prior studies of these relationships have relied on small samples of the full landscape, resulting in limited power to detect dominant covariates and their interactions. Here we report the first evaluation of abiotic influences on a complement of accurate, wall-to-wall estimates of conifer forest structure and composition at the watershed scale. In a subalpine conifer domain in the Colorado Rocky Mountains (USA), we developed a novel method for deriving stand structure metrics from waveform LiDAR data, which showed high fidelity with field inventory. We quantified the relationships between structural and compositional metrics and climate, topographic, edaphic, and geologic factors. Our results showed that peak snow water equivalent (SWE), snow disappearance rate, and elevation explained most of the variation in forest structure. The highest stand density, basal area, maximum canopy height, and quadratic mean diameter occurred in sites with SWE around one standard deviation below mean, but with long snow residence times. Stand density decreased linearly with elevation, while other metrics peaked between 3000 m and 3200 m. Substrate properties had weaker influence. Continuous mapping of through-canopy forest structure enabled our novel findings of the dominant role of snowpack in explaining structural and compositional variation, and of elevation thresholds. Our reproducible approach facilitates assessment of forest-topoclimate relationships in other conifer-dominated landscapes and improves understanding of the baseline patterns controlling forest structure, which is needed for predicting long-term ecological change.

forest ecology↗
DOE OSTI2025

Pyrolysis in Molten Salts Converts Plastics into a Mesoporous Electrocatalyst with a High Density of Atomic Fe–N–C Active Site

Upcycling plastic waste into value-added products is a promising strategy for both economic and environmental sustainability. However, achieving control over structure–property correlations during the upcycling process remains challenging. Here, in this study, we investigate the modulation of active site formation during pyrolytic conversion of plastics to carbon by composition-controlled molten salts. Using melamine formaldehyde (MF) foams as a precursor, we demonstrate that their pyrolysis in eutectic chloride molten salts with Fe 2+ , Na + , and K + ions directs the carbonization process toward the formation of mesoporous functional carbon enriched with atomically dispersed Fe–N–C sites, which are well-known for their catalytic activity in oxygen reduction reaction (ORR). Compared to pyrolysis in the FeCl 2 -only salt, the incorporation of alkali metal ions (Na + , K + ) in the eutectic mixture facilitates nitrogen retention in the carbon matrix and modulates iron speciation. This synergistic environment promotes a higher density and more uniform dispersion of Fe–N–C moieties within the carbon matrix. Consequently, the resulting catalyst exhibits a high surface area, hierarchical porosity, and improved electrochemical properties. When tested as an ORR catalyst, the Fe–N–C-enriched catalyst delivers a high half-wave potential (E 1/2 = 0.875 V vs RHE) with nearly exclusive 4e – pathway. These properties are comparable to those of commercial Pt/C catalysts, along with improved stability.

Fe−N−C active sites↗
DOE OSTI2014

Reversible nano-structuring of SrCrO3-δ through oxidization and reduction at low temperatures

Oxygen vacancies are often present in complex oxides as point defects and their effect on the electronic properties of the oxides is typically uniform and isotropic. Exploiting oxygen deficiency in order to generate controllably, novel structures and functional properties remains a challenging goal. We show that epitaxial strontium chromite films can be transformed, reversibly and at low temperature, from the cubic metallic perovskite SrCrO3-δ to the rhombohedral semiconducting SrCrO2.8. Oxygen vacancies aggregate and give rise to ordered arrays of {111}-oriented SrO2 planes interleaved between layers of tetrahedrally-coordinated Cr4+ and separated by ~1 nm. First-principle calculations provide insight into the origin of the stability of such nanostructures and, consistent with the experimental data, predict that the barrier for oxide ion diffusion along these quasi-2D nanostructures is ~5 times lower than that in the cubic SrCrO3-δ – a property of considerable importance in, for example, solid oxide fuel cells.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Structural and optical properties of silicon rich oxide films in graded-stoichiometric multilayers for optoelectronic devices

Silicon nanocrystals (Si-ncs) are excellent candidates for the development of optoelectronic devices. Nevertheless, different strategies are still necessary to enhance their photo and electroluminescent properties by controlling their structural and compositional properties. In this work, the effect of the stoichiometry and structure on the optical properties of silicon rich oxide (SRO) films in a multilayered (ML) structure is studied. SRO MLs with silicon excess gradually increased towards the top and bottom and towards the center of the ML produced through the variation of the stoichiometry in each SRO layer were fabricated and confirmed by X-ray photoelectron spectroscopy. Si-ncs with three main sizes were observed by a transmission electron microscope, in agreement with the stoichiometric profile of each SRO layer. The presence of the three sized Si-ncs and some oxygen related defects enhances intense violet/blue and red photoluminescence (PL) bands. The SRO MLs were super-enriched with additional excess silicon by Si{sup +} implantation, which enhanced the PL intensity. Oxygen-related defects and small Si-ncs (<2 nm) are mostly generated during ion implantation enhancing the violet/blue band to become comparable to the red band. The structural, compositional, and luminescent characteristics of the multilayers are the result of the contribution of the individual characteristics of each layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Biological Electron Transfer and Catalysis Energy Frontier Research Center

The overarching objective of the BETCy EFRC project is to investigate the mechanisms and structural basis controlling electron bifurcation, electron-ion coupling, and redox catalysis in model enzymes. This detailed understanding of how biological systems control and exploit electron flow will be used to develop modular biochemical conversions for the production of hydrocarbon and hydrogen biofuels. This project will conduct an in-depth study of metalloenzyme structure-function relationships that enable retuning of catalytic sites, electron-transfer thermodynamics, and the evolution of tailor-designed chemical reactions involving two model enzymes: hydrogenase and nitrogenase. The center is organized into three major thrust areas: Thrust 1. Energy conservation and electron flow; Thrust 2. ATP-coupled electron transfer; and Thrust 3. Atomic level determinants of enzymatic redox properties and their relationship to catalytic bias. We will develop a collective knowledge in metalloenzymes by applying physical science and computational tools to characterize biochemical reactions catalyzed specifically by multi-subunit enzymes harboring iron-sulfur clusters and flavin cofactors, as models for redox reactions throughout biology. Understanding these mechanisms is central to overcoming the key thermodynamic barriers currently limiting production of reduced products and biofuels. The research plan of the BETCy EFRC has been designed to provide the basis to exploit unique biochemical mechanisms that have yet to be explored substantively in the context of bioenergy but have the potential for game-changing advancement. The successful outcome of this research will be a collection of fundamental principles that serve as a blueprint to enable the tailored re-design of biological systems and enzymes to control matter and energy at the level of electrons and molecules to provide the foundations to create new energy technologies.

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

On the applicability of probabilistic analyses to assess the structural reliability of materials and components for solid-oxide fuel cells

The applicability of probabilistic analyses to assess the structural reliability of materials and components for solid-oxide fuel cells (SOFC) is investigated by measuring the failure rate of Ni-YSZ when subjected to a temperature gradient and comparing it with that predicted using the Ceramics Analysis and Reliability Evaluation of Structures (CARES) code. The use of a temperature gradient to induce stresses was chosen because temperature gradients resulting from gas flow patterns generate stresses during SOFC operation that are the likely to control the structural reliability of cell components The magnitude of the predicted failure rate was found to be comparable to that determined experimentally, which suggests that such probabilistic analyses are appropriate for predicting the structural reliability of materials and components for SOFCs. Considerations for performing more comprehensive studies are discussed.

Lara-Curzio, Edgar↗
DOE OSTI2017

Discovery-Synthesis, Design, and Prediction of Chalcogenide Phases

The discovery of new materials and their efficient syntheses is a fundamental goal of chemistry. A related objective is to identify foundational and rational approaches to enhance the art of synthesis by combining the exquisite predictability of organic synthesis with the high yields of solid-state chemistry. In contrast to so-called solid-state methods, inorganic syntheses in liquid fluxes permit bond formation, framework assembly, and crystallization at lower temperatures because of facile diffusion and chemical reactions with and within the flux itself. The fluxes are bona fide solvents similar to conventional organic or aqueous solvents. Such reactions can produce a wide range of materials, often metastable, from oxides to intermetallics, but typically the formation mechanisms are poorly understood. This article discusses how one can design, perform, observe, understand, and engineer the formation of compounds from inorganic melts. The focus is also design concepts such as "dimensional reduction", "phase homologies", and "panoramic synthesis", and their broad applicability. When well-defined building blocks are present and stable in the reaction, prospects for increased structural diversity and product control increase substantially. Common structural motifs within these materials systems may be related to structural precursors in the melt that may be controlled by tuning reaction conditions and composition. Stabilization of a particular building block is often accomplished with tuning of the flux composition, which controls the Lewis basicity and redox potential. In such tunable and dynamic fluxes, the synthesis can be directed toward new materials. Using complementary techniques of in situ X-ray diffraction, we can create time-dependent maps of reaction space and probe the mobile species present in melts. Lastly, certain thoughts toward the ultimate goal of targeted materials synthesis by controlling inorganic melt chemistry are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Topological structure prediction in binary nanoparticle superlattices

Systems of spherical nanoparticles with capping ligands have been shown to self-assemble into beautiful superlattices of fascinating structure and complexity. Here, I show that the spherical geometry of the nanoparticle imposes constraints on the nature of the topological defects associated with the capping ligand and that such topological defects control the structure and stability of the superlattices that can be assembled. Furthermore, all of these considerations form the basis for the orbifold topological model (OTM) described in this paper. Finally, the model quantitatively predicts the structure of super-lattices where capping ligands are hydrocarbon chains in excellent agreement with experimental results, explains the appearance of low packing fraction lattices as equilibrium, why certain similar structures are more stable (bccAB 6 vs. CaB 6 , AuCu vs. CsCl, etc.) and many other experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of non‐framework cation mixing on the structure and crystallization behavior of model high‐level waste glasses

Abstract Spinel crystallization is known to be detrimental to the operation of Joule heated ceramic melters during the vitrification of iron‐rich high‐level nuclear wastes (HLW) into borosilicate glasses. The literature on this subject focuses on tackling the problem by developing empirical constraints to design compositions, which limit the fraction of spinels formed in the melter or by developing empirical models to predict the settling behavior of spinels in the melter as a function of the glass composition. While these empirical models can predict the behavior of most of the compositions, they are not failsafe as there are always some compositions, whose behavior is beyond the predictive ability of these models. This can lead to undesirable situations during the vitrification of the nuclear waste, and therefore an in‐depth investigation of the chemo‐structural descriptors controlling the crystallization behavior in these glasses is warranted. Accordingly, the present study aims to understand the impact of non‐framework cation mixing (i.e., Li + /Na + and Ca 2+ /Na + ) on the structure (through Raman spectroscopy and Mössbauer spectroscopy) and crystallization behavior (through XRD, SEM‐EDS, and vibrating sample magnetometry) of iron‐rich model HLW glasses in the system: (mol.%) x M y O–(25− x ) Na 2 O–9.12 B 2 O 3 –6.4 Al 2 O 3 –51.25 SiO 2 –7.22 Fe 2 O 3 –0.38 MnO–0.08 Cr 2 O 3 –0.55NiO (M y O = Li 2 O or CaO).

Balasubramanya, Nikhila↗
DOE OSTI2019

Shape-controlled synthesis and in situ characterisation of anisotropic Au nanomaterials using liquid cell transmission electron microscopy

Understanding the mechanisms behind crystal nucleation and growth is a fundamental requirement for the design and production of bespoke nanomaterials with controlled sizes and morphologies. In this work, we select gold (Au) nanoparticles as the model system for our study due to their representative applications in biology, electronics and optoelectronics. We investigate the radiation-induced in situ growth of gold (Au) particles using liquid cell transmission electron microscopy (LCTEM) and study the growth kinetics of non-spherical Au structures. Under controlled electron fluence, liquid flow rate and Au 3+ ion supply, we show the favoured diffusion-limited growth of multi-twinned nascent Au seed particles into branched structures when using thin liquid cells (100 nm and 250 nm) in LCTEM, whereas faceted structures (e.g., spheres, rods, and prisms) formed when using a 1 μm thick liquid cell. In addition, we observed that anisotropic Au growth could be modulated by Au-binding amyloid fibrils, which we ascribe to their capability to regulate Au 3+ ion diffusion and mass transfer in solution. We anticipate that this study will provide new perspectives on the shape-controlled synthesis of anisotropic metallic nanomaterials using LCTEM.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Controlling the stability of both the structure and velocity of domain walls in magnetic nanowires

For magnetic nanowire devices, the precise control of both domain wall (DW) motion and pinning behaviour is essential for reliable functional performance. The domain wall velocity and wall structure are typically sensitive to the driving field or spin-polarized current, and the pinning behaviour depends on the walls' structure and chirality, leading to variability in behaviour. Here, a systematic study combining experimental measurements and micromagnetic simulations of planar nanowires with small fixed-angle structural modulations on both edges was undertaken to study the domain wall reversal regime. A phase diagram for the reversal field as a function of modulation amplitude was obtained that shows that three DW reversal regime. A range of field and modulation amplitudes were identified in which stable DW reversal occurs, where the wall velocity is constant as a function of field and the wall structure is stable, which is well suited to applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗