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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Hierarchical Assembly of Plasmonic Nanoparticle Heterodimer Arrays with Tunable Sub-5 nm Nanogaps

Nanoparticle assemblies have generated intense interest because of their novel optical, electronic, and magnetic properties that open up numerous opportunities in fundamental and applied nanophotonics, -electronics, and -magnetics. However, despite the great scientific and technological potential of these structures, it remains an outstanding challenge to reliably fabricate such assemblies with both nanometer-level structural control and precise spatial arrangements on a macroscopic scale. It is the combination of these two features that is key to realizing nanoparticle assemblies potential, particular for device applications. To address this challenge, we propose a hierarchical assembly approach consisting of both template-particle and particle-particle interactions, whereby the former ensures precise addressability of assemblies on a surface and the latter provides nanometer-level structural control. Template-particle interactions are harnessed via chemical-pattern-directed assembly, and the particle-particle interactions are controlled using DNA-directed self-assembly. To demonstrate the potential of this hierarchical assembly approach, we demonstrate the fabrication of a particularly fascinating assembly: the nanoparticle heterodimer, which possesses a surprisingly rich set of plasmonic properties and is a promising candidate to enable a variety of imaging and sensing applications. Each heterodimer is placed on the surface at predetermined locations, and the precise control of the nanogaps is confirmed by far-field scattering measurements of individual dimers. We further demonstrate that the gap size can be effectively tuned by varying the DNA length. By correlating measured spectra with finite-difference time-domain (FDTD) simulations, we determine the gap sizes to be 4.2 and 5.0 nm-with subnm deviation-for the two DNA lengths investigated. This is one of the best gap uniformities ever demonstrated for surface-bound nanoparticle assemblies. The estimated surface-enhanced Raman scattering (SERS) enhancement factor of these heterodimers is on the order of 10 5 -10 6 with high reproducibility and predictable polarization-dependence. This hierarchical fabrication technique-employing both template-particle and particle-particle interactions-constitutes a novel platform for the realization of functional nanoparticle assemblies on surfaces and thereby creates new opportunities to implement these structures in a variety of applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Comparison of algorithms for determination of rotation measure and Faraday structure. I. 1100–1400 MHz

Faraday rotation measures (RMs) and more general Faraday structures are key parameters for studying cosmic magnetism and are also sensitive probes of faint ionized thermal gas. A definition of which derived quantities are required for various scientific studies is needed, as well as addressing the challenges in determining Faraday structures. A wide variety of algorithms has been proposed to reconstruct these structures. In preparation for the Polarization Sky Survey of the Universe's Magnetism (POSSUM) to be conducted with the Australian Square Kilometre Array Pathfinder and the ongoing Galactic Arecibo L-band Feeds Array Continuum Transit Survey (GALFACTS), we run a Faraday structure determination data challenge to benchmark the currently available algorithms, including Faraday synthesis (previously called RM synthesis in the literature), wavelet, compressive sampling, and QU-fitting. The input models include sources with one Faraday thin component, two Faraday thin components, and one Faraday thick component. The frequency set is similar to POSSUM/GALFACTS with a 300 MHz bandwidth from 1.1 to 1.4 GHz. We define three figures of merit motivated by the underlying science: (1) an average RM weighted by polarized intensity, RM{sub wtd}, (2) the separation Δϕ of two Faraday components, and (3) the reduced chi-squared χ{sub r}{sup 2}. Based on the current test data with a signal-to-noise ratio of about 32, we find the following. (1) When only one Faraday thin component is present, most methods perform as expected, with occasional failures where two components are incorrectly found. (2) For two Faraday thin components, QU-fitting routines perform the best, with errors close to the theoretical ones for RM{sub wtd} but with significantly higher errors for Δϕ. All other methods, including standard Faraday synthesis, frequently identify only one component when Δϕ is below or near the width of the Faraday point-spread function. (3) No methods as currently implemented work well for Faraday thick components due to the narrow bandwidth. (4) There exist combinations of two Faraday components that produce a large range of acceptable fits and hence large uncertainties in the derived single RMs; in these cases, different RMs lead to the same Q, U behavior, so no method can recover a unique input model. Further exploration of all these issues is required before upcoming surveys will be able to provide reliable results on Faraday structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Structural Validation at the NWTC Helps Improve Component Design and Increase System Reliability

Since 1990, the National Wind Technology Center (NWTC) at the National Renewable Energy Laboratory (NREL) has validated more than 150 wind turbine blades, as well as blades and components for marine energy devices. Researchers at the NWTC can experimentally validate full-scale and subcomponent articles, conduct data analyses, and provide engineering expertise to optimize design practices. Structural evaluation of turbine blades enables designers, manufacturers, and owner operators t o assess designs and structural performance under specific extreme loading and dynamic conditions. Rigorous structural validation can reveal design and manufacturing problems at an early state of development that lead to improvements in component design and increase system reliability.

17 WIND ENERGY↗
DOE OSTI2019

Ringed seal demography in a changing climate

Abstract Climate change is affecting species’ distributions and abundances worldwide. Baseline population estimates, against which future observations may be compared, are necessary if we are to detect ecological change. Arctic sea ice ecosystems are changing rapidly and we lack baseline population estimates for many ice‐associated species. Provided we can detect them, changes in Arctic marine ecosystems may be signaled by changes in indicator species such as ringed seals ( Pusa hispida ). Ringed seal monitoring has provided estimates of survival and fertility rates, but these have not been used for population‐level inference. Using matrix population models, we synthesized existing demographic parameters to obtain estimates of historical ringed seal population growth and structure in Amundsen Gulf and Prince Albert Sound, Canada. We then formalized existing hypotheses about the effects of emerging environmental stressors (i.e., earlier spring ice breakup and reduced snow depth) on ringed seal pup survival. Coupling the demographic model to ice and snow forecasts available from the Coupled Model Intercomparison Project resulted in projections of ringed seal population size and structure up to the year 2100. These projections showed median declines in population size ranging from 50% to 99%. Corresponding to these projected declines were substantial changes in population structure, with increasing proportions of ringed seal pups and adults and declining proportions of juveniles. We explored if currently collected, harvest‐based data could be used to detect the projected changes in population stage structure. Our model suggests that at a present sample size of 100 seals per year, the projected changes in stage structure would only be reliably detected by mid‐century, even for the most extreme climate models. This modeling process revealed inconsistencies in existing estimates of ringed seal demographic rates. Mathematical population models such as these can contribute both to understanding past population trends as well as predicting future ones, both of which are necessary if we are to detect and interpret future observations.

Reimer, Jody R.↗
DOE OSTI2016

Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces

Room temperature ionic liquids (RTILs) with dispersed carbon pieces exhibit distinctive physiochemical properties. In order to explore the molecular mechanism, RTILs/carbon pieces mixture we investigated it by molecular dynamics (MD) simulation in this work. Rigid and flexible carbon pieces in the form of graphene with different thicknesses and carbon nanotubes in different sizes were dispersed in a representative RTIL 1-butyl-3-methyl-imidazolium dicyanamide ([Bmim][DCA]). Our study demonstrated that the diffusion coefficients of RTILs in the presence of flexible carbons are similar to those of bulk RTILs at varying temperatures, which is in contrast to the decreased diffusion of RTILs in the presence of rigid carbons. In addition, interfacial ion number density at rigid carbon surfaces was higher than that at flexible ones, which is correlated with the accessible external surface area of carbon pieces. The life time of cation-anion pair in the presence of carbon pieces also exhibited a dependence on carbon flexibility. RTILs with dispersed rigid carbon pieces showed longer ion pair life time than those with flexible ones, in consistence with the observation in diffusion coefficients. Furthermore, this work highlights the necessity of including the carbon flexibility when performing MD simulation of RTILs in the presence of dispersed carbon pieces in order to obtain the reliable dynamical and interfacial structural properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Effect of Multi-Axial Loading on Residual Strain Tensor for 12L14 Steel Alloy

Evaluating the state of residual strain or stress is critically important for structural materials and for reliable design of complex shape components that need to function in extreme environment subjected to large thermo-mechanical loading. When residual stress state is superposed to external loads, it can lead to reduction or increase in failure strength. Past diffraction studies for evaluating the residual strain state involved measuring lattice spacings in three orthogonal directions and do not often correspond to principal directions. To completely resolve the state of strain at a given location, a full strain tensor must be determined. This is especially important when characterizing materials or metallic components exposed to biaxial or complex loading. Neutron diffraction at the second Generation Neutron Residual Stress Facility (NRSF2) at Oak Ridge National Laboratory is used in this study to measure strain tensors associated with different modes of stress path. Hollow cylinder steel samples with 2 mm wall thickness are subjected to either pure axial extension or pure torsion to simulate multi-axial loading conditions. A virgin sample that is not subjected to any deformation, but subjected to identical manufacturing conditions and machining steps involved to obtain hollow cylinder geometry is used for obtaining reference d-spacing for given hkl planes at target spatial location(s). The two samples which are subjected to either pure tension or torsion are loaded to a deformation state that corresponded to equal amount of octahedral shear strain which is an invariant. This procedure is used so that a basis for comparison between the two samples can be made to isolate the stress path effects. A 2-circle Huber orienter is used to obtain strain measurements on identical gauge volume at a series of chi and psi values. The residual state of stress tensor corresponding to ex situ (upon unloading) conditions is presented for three lattice planes (211, 110, 200) for a bcc ferritic system exposed to tension and pure torsion.

HB-2B↗
DOE OSTI2026

Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space

Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due to the absence of numerically exact full configuration interaction (CI) references. Recent algorithmic advances in the CI framework, enabled by the small-tensor-product (STP) decomposition approach, have dramatically extended the tractable size of the configuration space, making numerically exact CI calculations feasible in large active spaces previously beyond reach. In this paper, we employ the recently developed STP-CI framework to perform large-scale numerically exact CI calculations and directly benchmark relativistic coupled cluster and density matrix renormalization group methods. Definitive benchmarking of approximate relativistic electronic structure methods is ensured through the application of the gap theorem, which provides rigorous error bounds on the CI reference and establishes a controlled standard for assessing accuracy, variationality, and convergence.

Chemical calculations↗
DOE OSTI2014

QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester AN+DN Associative Mechanism with an O2´ H Internal Proton Transfer

The mechanism of the backbone cleavage transesterification step of the RNase A enzyme remains controversial even after 60 years of study. We report QM/MM free energy calculations for two optimized reaction paths based on an analysis of all structural data and identified by a search for reaction coordinates using a reliable quantum chemistry method (B3LYP), equilibrated structural optimizations, and free energy estimations. Both paths are initiated by nucleophilic attack of the ribose O2? oxygen on the neighboring diester phosphate bond and both reach the same product state (PS) (a O3??O2? cyclic phosphate and a O5? hydroxyl terminated fragment). Path 1, resembles the widely accepted dianionic transition state (TS) general acid (His 119)/base (His 12) classical mechanism. However, this path has a barrier (25 kcal/mol) higher than that of the rate limiting hydrolysis step and a very loose TS. In Path 2, the proton initially coordinating the O2? migrates to the non-bridging O1P in the initial reaction path rather than directly to the general base resulting in a triester (substrate as base) AN+DN mechanism with a monoanionic weakly stable intermediate. The structures in the transition region are associative with low barriers (TS1 10, TS2 7.5 kcal/mol). The Path 2 mechanism is consistent with the many results from enzyme and buffer catalyzed and uncatalyzed analog reactions and leads to a PS consistent with the reactive state for the following hydrolysis step. The differences between the consistently estimated barriers in Path 1 and 2 lead to a 1011 difference in rate strongly supporting the less accepted triester mechanism.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

Terrain-Enhanced Precipitation Processes Above the Melting Layer: Results From OLYMPEX

Here, the enhancement of precipitation processes aloft over complex terrain is documented using reflectivity data from an S–band scanning radar (NPOL) that was deployed on the west coast of Washington State during the Olympic Mountains Experiment (OLYMPEX). From November 2015 through mid–January 2016, NPOL obtained high–resolution data within sectors over the ocean and over the windward slopes of the Olympic Mountains. Contoured Frequency by Altitude Diagrams of radar reflectivity highlight a higher frequency of occurrence of larger reflectivities for all heights between 2 and 8 km over land compared to ocean, with the largest difference in the 4– to 6–km range indicating a robust signature of enhancement aloft over the windward slopes. This enhancement pattern is found to some degree under all environmental conditions considered but is especially pronounced during periods of high vapor transport, high melting level height, southwest low–level winds, and neutral stability. These conditions are generally associated with warm sectors of midlatitude cyclones and atmospheric rivers. Past studies have postulated that a secondary enhancement in reflectivity aloft was an intrinsic part of atmospheric river type systems. However, these results show that further significant enhancement of this signature occurs as deep moist–neutral, high water vapor content flow is lifted when it encounters a mountain range. Reflectivity data from the dual–precipitation radar aboard the Global Precipitation Measurement satellite also documents this reflectivity increase aloft over the Olympic Mountains compared to the adjacent ocean, showing the potential for Global Precipitation Measurement to provide reliable estimates of precipitation structure over remote mountainous regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Non-contact direct measurement of the magnetocaloric effect in thin samples

An experimental setup, based on a non-contact temperature sensor, is proposed to directly measure the magnetocaloric effect of samples few micrometers thick. The measurement of the adiabatic temperature change of foils and ribbons is fundamental to design innovative devices based on magnetocaloric thin materials or micro-structuring bulk samples. The reliability of the proposed setup is demonstrated by comparing the measurements performed on a bulk gadolinium sample with the results obtained by an experimental setup based on a Cernox bare chip thermoresistance and by in-field differential scanning calorimetry. We show that this technique can measure the adiabatic temperature variation on gadolinium sheets as thin as 27 μm. Heat transfer simulations are added to describe the capability of the presented technique.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Preferred orientations of laterally grown silicon films over amorphous substrates using the vapor–liquid–solid technique

A novel method has been optimized so that adhesion layers are no longer needed to reliably deposit patterned gold structures on amorphous substrates. Using this technique allows for the fabrication of amorphous oxide templates known as micro-crucibles, which confine a vapor–liquid–solid (VLS) catalyst of nominally pure gold to a specific geometry. Within these confined templates of amorphous materials, faceted silicon crystals have been grown laterally. The novel deposition technique, which enables the nominally pure gold catalyst, involves the undercutting of an initial chromium adhesion layer. Using electron backscatter diffraction it was found that silicon nucleated in these micro-crucibles were 30% single crystals, 45% potentially twinned crystals and 25% polycrystals for the experimental conditions used. Single, potentially twinned, and polycrystals all had an aversion to growth with the (1 0 0) surface parallel to the amorphous substrate. Closer analysis of grain boundaries of potentially twinned and polycrystalline samples revealed that the overwhelming majority of them were of the 60° Σ3 coherent twin boundary type. The large amount of coherent twin boundaries present in the grown, two-dimensional silicon crystals suggest that lateral VLS growth occurs very close to thermodynamic equilibrium. It is suggested that free energy fluctuations during growth or cooling, and impurities were the causes for this twinning.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Atomic origin of high-temperature electron trapping in metal-oxide-semiconductor devices

MOSFETs based on wide-band-gap semiconductors are suitable for operation at high temperature, at which additional atomic-scale processes that are benign at lower temperatures can get activated, resulting in device degradation. Recently, significant enhancement of electron trapping was observed under positive bias in SiC MOSFETs at temperatures higher than 150 °C. Here, we report first-principles calculations showing that the enhanced electron trapping is associated with thermally activated capturing of a second electron by an oxygen vacancy in SiO{sub 2} by which the vacancy transforms into a structure that comprises one Si dangling bond and a bond between a five-fold and a four-fold Si atoms. The results suggest a key role of oxygen vacancies and their structural reconfigurations in the reliability of high-temperature MOS devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Review on failure prediction techniques of composite single lap joint

Adhesive bonding is the most appropriate joining method in construction of composite structures. The use of reliable design and prediction technique will produce better performance of bonded joints. Several papers from recent papers and journals have been reviewed and synthesized to understand the current state of the art in this area. It is done by studying the most relevant analytical solutions for composite adherends with start of reviewing the most fundamental ones involving beam/plate theory. It is then extended to review single lap joint non linearity and failure prediction and finally on the failure prediction on composite single lap joint. The review also encompasses the finite element modelling part as tool to predict the elastic response of composite single lap joint and failure prediction numerically.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Rietveld refined structural and room temperature vibrational properties of BaTiO{sub 3} doped La{sub 0.67}Ba{sub 0.33}MnO{sub 3} composites

The composites of (1-x) La{sub 0.67}Ba{sub 0.33}MnO{sub 3} (LBMO) + xBaTiO{sub 3} (BTO) (x = 0, 0.25 and 1.0) were synthesized by conventional solid-state reaction method. Rietveld refinement was employed to characterize the structural information of the prepared ceramics. The result of the Rietveld refinement of X-ray powder diffraction of La{sub 0.67}Ba{sub 0.33}MnO{sub 3} and BaTiO{sub 3} shows that these compounds crystallize in rhombohedral (R3c) and tetragonal (P4mm), respectively. The structural parameters and the reliability factors for the LBMO-BTO composite ceramics were successfully determined by the Rietveld refinement. At room temperature, Raman active phonon modes predicted by the group theory were observed only in BaTiO{sub 3} and composite sample. Pure LBMO does not show any Raman active Phonon mode at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Build-to-Replace Strategy to Reduce Operations and Maintenance Costs for Advanced Reactors

This paper targets the reduction of fixed operations and maintenance (O&M) costs for advanced reactor (AR) designs. This goal will be severely constrained if the underlying assumptions of O&M approaches and practices are not questioned and reexamined, especially today when changes can be implemented effectively and efficiently. Achieving a reduction in AR O&M costs requires a completely new way of thinking -a paradigm shift- not through incremental, technology-focused approaches alone. Here, we address this challenge by evaluating the impact of moving to a shorter design life for major structures, systems, and components and shorter, more predictable refurbishment cycles as modeled by the commercial airline industry: the build-to-replace approach. This paper provides a brief overview of this different mindset to O&M applied to ARs and it provided a set of analytical tools based on multi-objective optimization to identify the benefits of such an approach. In conclusion, we provide a direct example analysis of a build-to-replace scenario by identifying and evaluating scenarios for reduced system and component lifetimes and associated replacement and refurbishment schedules to evaluate impacts on O&M costs and other lifecycle elements, such as structure, system, and component reliability.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Single-crystal X-ray diffraction at megabar pressures and temperatures of thousands of degrees

The most reliable information about crystal structures and their response to changes in pressure and temperature is obtained from single-crystal diffraction experiments. We have developed a methodology to perform single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells and demonstrate that structural refinements and accurate measurements of the thermal equation of state of metals, oxides and silicates from single-crystal intensity data are possible in pressures ranging up to megabars and temperatures of thousands of degrees. A new methodology was applied to solve the in situ high pressure, high temperature structure of iron oxide and study structural variations of iron and aluminum bearing silicate perovskite at conditions of the Earth's lower mantle.

36 MATERIALS SCIENCE↗