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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 OSTI2015

Structure, sintering behavior, and microwave dielectric properties of (1 − x) CaWO{sub 4}–xYLiF{sub 4} (0.02 ≤ x ≤ 0.10) ceramics

Highlights: • Structure, sinterability, and dielectric properties of CaWO{sub 4}–YLiF{sub 4} were studied. • CaWO{sub 4} can be densified (TD 97%) at 750 °C/2 h by YLiF{sub 4} doping. • Excellent microwave dielectric properties could be obtained. - Abstract: Structures and sintering behaviors of (1 − x) CaWO{sub 4}–xYLiF{sub 4} (0.02 ≤ x ≤ 0.10) ceramic have been investigated by X-ray powder diffraction (XRD), dilatometry, scanning electron microscopy (SEM) in this work. The microwave dielectric properties were measured with a network analyzer at the frequency of about 8–15 GHz. Limited solid solution could be formed within the compositional range of x < 0.1. The sintering temperature of CaWO{sub 4} could successfully be reduced to ∼750 °C/2 h by doping with small amount of YLiF{sub 4}. An optimized microwave dielectric properties with ϵ{sub r} = 10.5, Q × f = 73 000 GHz and τ{sub f} = −37.7 ppm/°C could be obtained after sintered at the 750 °C for 2 h for x = 0.04 compositions. XRD and back scattering SEM analysis indicated that the (1 − x) CaWO{sub 4}–xYLiF{sub 4} (x = 0.04) ceramic could be chemically compatible with Ag after sintering at 750 °C/2 h.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Universal machine learning framework for defect predictions in zinc blende semiconductors

Our article introduces a universal predictive framework for point defect formation energies and charge transition levels in a wide chemical space of zinc blende semiconductors and possible impurity atoms selected from across the periodic table. This framework was developed by leveraging high-throughput quantum mechanical simulations benchmarked using some experimental data from the literature, as well as machine learning (ML)-based regressions techniques that map unique materials descriptors to computed defect properties and yield optimized and generalizable models. Furthermore, the power and utility of these models is revealed through quick predictions for thousands of new defects and screening of low-energy impurities, which may tune the equilibrium conductivity in the semiconductor. This work presents, to our knowledge, the largest density functional theory (DFT) dataset of defect properties in semiconductors and the largest DFT+ML-based screening of point defects in semiconductors to date.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Transport Studies and Modeling in PEM Fuel Cells

This project’s aim was to develop fuel cell components (i.e. membranes, gas-diffusion media (GDM), bipolar plates and flow fields) that possess specific properties (i.e. water transport and conductivity). A computational fluid dynamics model was developed to elucidate the effect of certain parameters on these specific properties. Ultimately, the model will be used to determine sensitivity of fuel cell performance to component properties to determine limiting components and to guide research. We have successfully reached our objectives and achieved most of the milestones of this project. We have designed and synthesized a variety of hydrocarbon block polymer membranes with lower equivalent weight, structure, chemistry, phase separation and process conditions. These membranes provide a broad selection with optimized water transport properties. We have also designed and constructed a variety of devices that are capable of accurately measuring the water transport properties (water uptake, water diffusivity and electro-osmatic drag) of these membranes. These transport properties are correlated to the membranes’ structures derived from X-ray and microscopy techniques to determine the structure-property relationship. We successfully integrated hydrocarbon membrane MEAs with a current distribution board (CBD) to study the impact of hydrocarbon membrane on water transport in fuel cells. We have designed and fabricated various GDM with varying substrate, diffusivity and micro-porous layers (MPL) and characterized their pore structure, tortuosity and hydrophobicity. We have derived a universal chart (MacMullin number as function of wet proofing and porosity) that can be used to characterize various GDM. The abovementioned GDMs have been evaluated in operating fuel cells; their performance is correlated to various pore structure, tortuosity and hydrophobicity of the GDM. Unfortunately, determining a universal relationship between the MacMullin number and these properties was not achieved. We have simulated fuel cell performance, current distribution and water distribution at various values of the water uptake, membrane diffusivity, and electro-osmotic drag coefficient (EODC) and compared modeling results with segmented-cell data for both serpentine and parallel flow-fields. We have developed iterations of fuel cell flow fields to achieve specific water transport and thermal management targets. This work demonstrated the importance of membrane diffusivity on fuel cell performance, the necessity of a high membrane diffusion coefficient, and the desirability of a low EODC at low levels of relative humidity.

08 HYDROGEN↗
DOE OSTI2016

Electrical and thermal transport properties of layered Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2}

Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} possesses a low thermal conductivity and high electrical conductivity at room temperature, which was considered as a potential thermoelectric material. In this work, we have investigated the electrical and thermal transport properties of Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} system in the temperature range from 300 K to 873 K. We found that the total thermal conductivity decreases from ~1.8 W m{sup −1} K{sup −1} to ~0.9 W m{sup −1} K{sup −1}, and the electrical conductivity decreases from ~850 S/cm to ~163 S/cm in the measured temperature range. To investigate how potential of Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} system, we prepared the heavily Iodine doped samples to counter-dope intrinsically high carrier concentration and improve the electrical transport properties. Interestingly, the Seebeck coefficient could be enhanced to ~+80 μV/K at 873 K, meanwhile, we found that a low thermal conductivity of ~0.7 W m{sup −1} K{sup −1} could be achieved. The intrinsically low thermal conductivity in this system is related to the low elastic properties, such as Young's modulus of 70–72 GPa, and Grüneisen parameters of 1.55–1.71. The low thermal conductivity makes Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} system to be a potential thermoelectric material, the ZT value ~0.06 at 873 K was obtained, a higher performance is expected by optimizing electrical transport properties through selecting suitable dopants, modifying band structures or by further reducing thermal conductivity through nanostructuring etc. - Highlights: • The total thermal conductivity decreases from 1.8 to 0.9 Wm{sup –1}K{sup –1} at 300–873K. • The electrical conductivity decreased from 850 to 163 S/cm at 300–873K. • The Seebeck coefficients were enhanced through heavily Iodine doping. • The ZT ~0.06 at 873K suggests that Bi{sub 2}YO{sub 4}Cu{sub 2}Se{sub 2} systems are potential thermoelectrical materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

ARCUS Vertical-Axis Wind Turbine (Final Scientific/Technical Report)

While land-based wind energy has become economically competitive with traditional energy generation sources in the U.S., offshore wind is not. For floating offshore wind this difference is even more substantial where the levelized cost of energy (LCOE) is projected to be around 3-5 times more expensive than land-based wind. The turbine capital costs represent around 50% of the LCOE for land-based wind sites, but the increased system costs for floating offshore wind reduce this to 20%. The platform and mooring costs are the single largest contributor to the LCOE for floating offshore wind where their mass must counteract the overturning moment caused by the turbine’s thrust force. Despite the high costs of the platform and relatively low cost of the turbine, current offshore wind turbines are designed essentially the same as for land-based sites. Reducing the LCOE is the greatest challenge to realize the benefits of sustained development of floating offshore wind in the U.S. Reducing the complicated system costs of floating offshore wind will enable the industry to continue to grow and outpace current projections if reduced cost curves can be reached. The ideal wind energy system would remove all mass and cost that is not directly capturing energy from the wind. For floating offshore wind energy systems, this objective is even more significant as increased mass above the water level must be supported by larger and more expensive floating platforms. For this reason, vertical-axis wind turbines (VAWTs) are ideal for floating offshore sites and have several advantages over horizontal-axis wind turbines (HAWTs) at this scale. Large VAWTs offer opportunities for improved energy capture over HAWTs as single units and with reduced wind plant aerodynamic losses through enhanced wake recovery. Additionally, the platform-level placement of the VAWT drivetrain greatly reduces the demands placed on the floating platform and its mass and cost. The ARCUS vertical-axis wind turbine concept (U.S. 11,421,650 B2) is an iteration beyond traditional Darrieus-type VAWTs that replaces the rigid tower with blades that are bent into shape and held in place with tensioned center supports, like a bow. The ARCUS design has been shown to further decrease the VAWT rotor mass properties, with a 50% reduction over traditional Darrieus VAWTs quantified in the ATLANTIS program. The ARCUS VAWT’s efficient use of material for the rotor and turbine support structures combined with its lowered center of gravity enables a tension-leg platform (TLP) with simplified installation procedures. TLPs have been an emerging platform architecture in the Oil and Gas industry and demonstrated to have the lowest hull mass requirements while maintaining stability with minimal roll and pitch deflections in operation. A 22 MW ARCUS turbine has been designed with a three-column TLP that enables quayside integration of the turbine while maintaining system stability during tow-out and installation and having optimal mass and cost properties. A comprehensive analysis shows the optimal ARCUS TLP system design minimizes LCOE through efficient material usage and increased energy capture to yield a competitive LCOE estimate of $\$$55/MWh. A comparison with a reference HAWT, having the same swept area, quantifies the advantages that helped to produce this improved LCOE for the ARCUS concept: (1) 30% reduction in total turbine mass, (2) 70% reduction in turbine center of gravity, and (3) 45% increase in energy production over what is optimal for a HAWT. Intellectual property has been generated through the ATLANTIS program providing opportunities to further reduce the LCOE and improve the performance of the ARCUS turbine and TLP system, expanding the list of innovations to support commercial development of the ARCUS concept.

17 WIND ENERGY↗
DOE OSTI2016

A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules

Here, we have introduced a Pareto sorting algorithm into Synopsis, a de novo design program that generates synthesizable molecules with desirable properties. We give a detailed description of the algorithm and illustrate its working in 2 different de novo design settings: the design of putative dual and selective FGFR and VEGFR inhibitors, and the successful design of organic structure determining agents (OSDAs) for the synthesis of zeolites. We show that the introduction of Pareto sorting not only enables the simultaneous optimization of multiple properties but also greatly improves the performance of the algorithm to generate molecules with hard-to-meet constraints. This in turn allows us to suggest approaches to address the problem of false positive hits in de novo structure based drug design by introducing structural and physicochemical constraints in the designed molecules, and by forcing essential interactions between these molecules and their target receptor.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Temperature dependent thermoelectric properties of cuprous delafossite oxides

The use of nanostructured delafossite oxides in thermoelectric (TE) applications has attracted a great interest due to their high performance and long-term stability at elevated temperatures. Cuprous delafossites, CuMO 2 (M=Al, Cr, Fe, Ga, Mn), compared to conventional TE materials, such as Bi 2 Te 3 , PbTe and SiGe, are non-toxic and more earth abundant. In particular, CuAlO 2 compound shows a great potential for high performance thermoelectric materials. In this work, a systematic study of temperature dependent TE properties of cuprous delafossite materials, CuAlO 2 , is reported. The optimization of the TE properties has been realized by controlling nanostructure size around 80 nm CuAlO 2 powder was prepared using a solid-state synthesis method at ~1373 K in nitrogen/air atmosphere. The nanostructure size was controlled by a high energy ball milling process. Reducing the particle size of nanostructured bulk materials decouples interdependent electron and phonon transport and results in a lattice thermal conductivity decrease without deteriorating electrical conductivity. As a result, the high effective mass plays a dominant role in the high Seebeck coefficient and low electrical conductivity. The power factor reached ~0.78×10 -5 W/mK 2 at 780 K. Temperature dependent TE properties, including Seebeck coefficient, electrical conductivity, and thermal conductivity are analyzed. The processing-structure-property correlation of these materials are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High damping capacity of Al alloys produced by friction stir processing

Highlights: • The damping capacity of age/non-age hardened Al alloys can be improved by FSP with low rotation rates. • The damping capacity of the FSP samples decreased with increasing the grain size, and did not depend on the alloy type. • This work suggests the potential of fabricating commercial Al alloys with good damping properties by FSP. - Abstract: Friction stir processing (FSP) was performed on both age-hardened and non-age-hardened Al alloys, with excellent damping properties obtained. The improved room temperature damping capacity of the FSP Al alloys can be mainly attributed to their low amount of solute atoms and the uniform distribution and high density of incoherent phases. The FSP Al alloys also exhibited improved high temperature damping capacity due to their equiaxed grain structure. The grain refinement and grain boundary pinning phase can further optimize the damping property of the FSP Al alloys. This work provides an effective strategy to improve the damping capacity of commercial Al alloys, which are regarded as low damping materials.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Anomalously low thermal conductivity and thermoelectric properties of new cationic clathrates in the Sn-In-As-I system

Single-crystal samples of cationic clathrates in the Sn-In-As-I system with different indium contents have been synthesized. Their crystal structure has been analyzed and their thermoelectric properties have been measured. These compounds are found to be n-type semiconductors with high absolute values of the Seebeck coefficient (S = 400-600 {mu}V/K) and anomalously low thermal conductivity ({kappa} {<=} 0.4 W/(m/K) at 300 K, which is characteristic of amorphous materials. The reasons for the anomalously low thermal conductivity of these semiconductors are discussed and ways for optimizing their thermoelectric properties are shown.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Optimization of vertical and lateral distances between target and substrate in deposition process of CuGaSe 2 thin films using one-step sputtering

Here, copper gallium selenide (CGS) thin films were fabricated using a combinatorial one-step sputtering process without an additional selenization process. The sample libraries as a function of vertical and lateral distance from the sputtering target were synthesized on a single soda-lime glass substrate at the substrate temperature of 500 °C employing a stoichiometric CGS single target. As we increased the vertical distance between the target and substrate, the CGS thin films had more stable and uniform characteristics in structural and chemical properties. Under the optimized conditions of the vertical distance (150 mm), the CGS thin films showed densely packed grains and large grain sizes up to 1 μm in scale with decreasing lateral distances. The composition ratio of Ga/[Cu+Ga] and Se/[Cu+Ga] showed 0.50 and 0.93, respectively, in nearly the same composition as the sputtering target. X-ray diffraction and Raman spectroscopy revealed that the CGS thin films had a pure chalcopyrite phase without any secondary phases such as Cu–Se or ordered vacancy compounds, respectively. In addition, we found that the optical bandgap energies of the CGS thin films are shifted from 1.650 to 1.664 eV with decreasing lateral distance, showing a near-stoichiometric region with chalcopyrite characteristics.

14 SOLAR ENERGY↗
DOE OSTI2014

Magnetization reversal driven by a spin torque oscillator

Magnetization reversal of a magnetic free layer under spin transfer torque (STT) effect from a magnetic hard layer with a fixed magnetization direction and an oscillating layer is investigated. By including STT from the oscillating layer with in-plane anisotropy and orthogonal polarizer, magnetization-time dependence of free layer is determined. The results show that the frequency and amplitude of oscillations can be varied by adjusting the current density and magnetic properties. For an optimal oscillation frequency (f{sub opt}), a reduction of the switching time (t{sub 0}) of the free layer is observed. Both f{sub opt} and t{sub 0} increase with the anisotropy field of the free layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Realizing the Potential of Micro-Phase Separated Block Copolymer Electrolytes: Ion Domain Connectivity Plays a Prominent Role in Ion Conduction

Block copolymer electrolytes (BCEs) offer the prospect of membranes with high ionic conductivity at lower ion-exchange capacities leading to membranes with robust mechanical properties. However, the microphase separated structure of such BCE membranes and its impact on membrane conductivity is poorly understood. Most studies assume that aggregated ionic domains in microphase separated BCEs, or random copolymers, is sufficient to foster facile ion conductivity. However, microphase separation alone cannot spur rapid ion conduction. In this paper, we demonstrate that ion domain connectivity greatly influences ion conductivity in BCEs. The results emphasize the importance of maximizing ion domain connectivity while minimizing terminal defects to realize BCEs with optimal ion transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Apparatus and method for optimizing quantifiable behavior in configurable devices and systems

An apparatus and method are provided to perform constrained optimization of a constrained property of an apparatus, which is complex due to having several components, and these components are configurable in real-time. The optimization is achieved by detecting values of the constrained property and a plurality of other properties of the apparatus when the apparatus is configured in a first subset of the plurality of configurations. A model is learned using the detected values of the constrained property. The model represents the constrained property and can also represent other properties as a function of the configurations. The model can also include estimated uncertainties of the constrained property in the model. Then, using the d model and the estimated uncertainties, the optimal configuration can be selected to minimize an error value (e.g., the difference between a desired value and an observed value of the at least one constrained property).

Hoffmann, Henry↗
DOE OSTI2018

Revealing the Impact of F4‐TCNQ as Additive on Morphology and Performance of High‐Efficiency Nonfullerene Organic Solar Cells

Abstract Fluorinated molecule 2,3,5,6‐tetrafluoro‐7,7,8,8‐tetracyanoquinodimethane (F4‐TCNQ) and its derivatives have been used in polymer:fullerene solar cells primarily as a dopant to optimize the electrical properties and device performance. However, the underlying mechanism and generality of how F4‐TCNQ affects device operation and possibly the morphology is poorly understood, particularly for emerging nonfullerene organic solar cells. In this work, the influence of F4‐TCNQ on the blend film morphology and photovoltaic performance of nonfullerene solar cells processed by a single halogen‐free solvent is systematically investigated using a set of morphological and electrical characterizations. In solar cells with a high‐performance polymer:small molecule blend FTAZ:IT‐M, F4‐TCNQ has a negligibly small effect on the molecular packing and surface characteristics, while it clearly affects the electronic properties and mean‐square composition variation of the bulk. In comparison to the control devices with an average power conversion efficiency (PCE) of 11.8%, inclusion of a trace amount of F4‐TCNQ in the active layer has improved device fill factor and current density, which has resulted into a PCE of 12.4%. Further increase in F4‐TCNQ content degrades device performance. This investigation aims at delineating the precise role of F4‐TCNQ in nonfullerene bulk heterojunction films, and thereby establishing a facile approach to fabricate highly optimized nonfullerene solar cells.

Xiong, Yuan↗
DOE OSTI2014

A new glass-free LTCC microwave ceramic – (1 − x) Li{sub 2.08}TiO{sub 3} + xLiF

Graphical abstract: - Highlights: • Sintering temperature of Li{sub 2}TiO{sub 3} was reduced to 900 °C by doping with LiF and excessive lithium. • A new glass-free LTCC microwave ceramic – (1 − x) Li{sub 2.08}TiO{sub 3} + xLiF was obtained. • The obtained LTCC material exhibited excellent microwave dielectric properties. - Abstract: The structure and microstructure of the (1 − x) Li{sub 2.08}TiO{sub 3} + xLiF (0.11 ≤ x ≤ 0.14) ceramics were studied by X-ray powder diffraction (XRD), thermal dilatometry and scanning electron microscopy (SEM). The microwave dielectric properties of the ceramics were studied with a network analyzer. All samples exhibited single monoclinic phase. The sintering temperature was successfully reduced to about 900 °C/2 h for the LiF-doped Li{sub 2.08}TiO{sub 3} specimens. The dielectric permittivity slightly decreased, whereas the Q × f value changed little, with the increase in LiF dopant. The temperature coefficient of resonant of frequency (τ{sub f}) value changed from positive to negative with increasing x, and a near zero value was obtained at x = 0.13 composition. Optimized microwave dielectric properties with ε{sub r} = ∼22.8, Q × f = ∼63,000 GHz and τ{sub f} = ∼1.0 ppm/°C for x = 0.13 composition sintered at 900 °C/2 h. The XRD and back scattering SEM analysis showed that the ceramic was compatible with Ag powders after sintering at 900 °C/2 h.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Scientific discovery in a model-centric framework: Reproducibility, innovation, and epistemic diversity

Consistent confirmations obtained independently of each other lend credibility to a scientific result. We refer to results satisfying this consistency as reproducible and assume that reproducibility is a desirable property of scientific discovery. Yet seemingly science also progresses despite irreproducible results, indicating that the relationship between reproducibility and other desirable properties of scientific discovery is not well understood. These properties include early discovery of truth, persistence on truth once it is discovered, and time spent on truth in a long-term scientific inquiry. We build a mathematical model of scientific discovery that presents a viable framework to study its desirable properties including reproducibility. In this framework, we assume that scientists adopt a model-centric approach to discover the true model generating data in a stochastic process of scientific discovery. We analyze the properties of this process using Markov chain theory, Monte Carlo methods, and agent-based modeling. We show that the scientific process may not converge to truth even if scientific results are reproducible and that irreproducible results do not necessarily imply untrue results. The proportion of different research strategies represented in the scientific population, scientists’ choice of methodology, the complexity of truth, and the strength of signal contribute to this counter-intuitive finding. Important insights include that innovative research speeds up the discovery of scientific truth by facilitating the exploration of model space and epistemic diversity optimizes across desirable properties of scientific discovery.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Model-based optimization of near-field binary-pixelated beam shapers

The optimization of components that rely on spatially dithered distributions of transparent or opaque pixels and an imaging system with far-field filtering for transmission control is demonstrated. The binary-pixel distribution can be iteratively optimized to lower an error function that takes into account the design transmission and the characteristics of the required far-field filter. Simulations using a design transmission chosen in the context of high-energy lasers show that the beam-fluence modulation at an image plane can be reduced by a factor of 2, leading to performance similar to using a non-optimized spatial-dithering algorithm with pixels of size reduced by a factor of 2 without the additional fabrication complexity or cost. The optimization process preserves the pixel distribution statistical properties. Analysis shows that the optimized pixel distribution starting from a high-noise distribution defined by a random-draw algorithm should be more resilient to fabrication errors than the optimized pixel distributions starting from a low-noise, error-diffusion algorithm, while leading to similar beamshaping performance. Furthermore, this is confirmed by experimental results obtained with various pixel distributions and induced fabrication errors.

43 PARTICLE ACCELERATORS↗