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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Insights into the Thermal Expansion of Amorphous Polymers

Here, we investigated the thermal expansion of amorphous polystyrene (PS) and poly(methyl methacrylate) (PMMA) homopolymers using the temperature dependence of spatial electron-density correlations. The strong and broad X-ray interference maxima arising from inter- and intramolecular correlation distances were distinct, maintaining their shape during the heating of the samples to 250 °C. Three maxima characteristic of electron density correlations between the backbones, substituents along the chain, and repeat-units were observed. A remarkable temperature dependence was identified in the largest correlation distances arising from the intermolecular interactions. Based on the temperature dependence of the correlation distances, the coefficients of molecular expansion were very close to the coefficients of thermal expansion. This study provides a simple yet accurate way to correlate macroscopic volume expansions with the molecular expansion obtained from wide-angle X-ray scattering (WAXS) data.

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

Developing a Chemical and Structural Understanding of the Surface Oxide in a Niobium Superconducting Qubit

We report superconducting thin films of niobium have been extensively employed in transmon qubit architectures. Although these architectures have demonstrated remarkable improvements in recent years, further improvements in performance through materials engineering will aid in large-scale deployment. Here, we use information retrieved from secondary ion mass spectrometry and electron microscopy to conduct a detailed assessment of the surface oxide that forms in ambient conditions for transmon test qubit devices patterned from a niobium film. We observe that this oxide exhibits a varying stoichiometry with NbO and NbO 2 found closer to the niobium film and Nb 2 O 5 found closer to the surface. In terms of structural analysis, we find that the Nb 2 O 5 region is semicrystalline in nature and exhibits randomly oriented grains on the order of 1-2 nm corresponding to monoclinic N-Nb 2 O 5 that are dispersed throughout an amorphous matrix. Using fluctuation electron microscopy, we are able to map the relative crystallinity in the Nb 2 O 5 region with nanometer spatial resolution. Through this correlative method, we observe that amorphous regions are more likely to contain oxygen vacancies and exhibit weaker bonds between the niobium and oxygen atoms. Based on these findings, we expect that oxygen vacancies likely serve as a decoherence mechanism in quantum systems.

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

Direct Evidence of Photoinduced Charge Transport Mechanism in 2D Conductive Metal Organic Frameworks

Conductive metal organic frameworks (MOFs) represent a promising class of porous crystalline materials that have demon-strated potential in photo-electronics and photocatalytic applications. However, the lack of fundamental understanding on charge transport (CT) mechanism as well as the correlation of CT mechanism with their structure hampered their further development. Herein, we report the direct evidence of CT mechanism in 2D Cu-THQ MOFs and the correlation of temporal and spatial behaviors of charge carriers with their photoconductivity by combining three advanced spectroscopic methods including time resolved optical and X-ray absorption spectroscopy and terahertz spectroscopy. In addition to Cu-THQ, the CT in Cu/Zn-THQ after incorporating Zn2+ guest metal was also examined to uncover the contribution of through space pathway as the presence of the redox inactive 3d10 Zn2+ is expected to perturb the long range in-plane CT. We show that the hot carriers in Cu-THQ generated after photoexcitation are highly mobile and undergo fast localization to a lower energy state (cool carriers) with electrons occupying Cu center and holes in ligands. The cool carriers, which have super long lifetime (> 17 ns) are responsible for the long-term photoconductivity in Cu-THQ and transport through O-Cu-O motif with negligible contribution from interlayer ligand π-π stacking as incorporation of Zn2+ in Cu-THQ significantly reduced photoconductivi-ty. These unprecedent results not only demonstrate the capability to experimentally probe CT mechanism but also provide important insight in the rational design of 2D MOFs for photoelectronic and photocatalytic applications.

14 SOLAR ENERGY↗
DOE OSTI2023

Future Atmospheric Rivers and Impacts on Precipitation: Overview of the ARTMIP Tier 2 High–Resolution Global Warming Experiment

Atmospheric rivers (ARs) are long, narrow synoptic scale weather features important for Earth’s hydrological cycle typically transporting water vapor poleward, delivering precipitation important for local climates. Understanding ARs in a warming climate is problematic because the AR response to climate change is tied to how the feature is defined. The Atmospheric River Tracking Method Intercomparison Project (ARTMIP) provides insights into this problem by comparing 16 atmospheric river detection tools (ARDTs) to a common data set consisting of high resolution climate change simulations from a global atmospheric general circulation model. ARDTs mostly show increases in frequency and intensity, but the scale of the response is largely dependent on algorithmic criteria. Across ARDTs, bulk characteristics suggest intensity and spatial footprint are inversely correlated, and most focus regions experience increases in precipitation volume coming from extreme ARs. The spread of the AR precipitation response under climate change is large and dependent on ARDT selection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The June 2012 North American Derecho: A Testbed for Evaluating Regional and Global Climate Modeling Systems at Cloud‐Resolving Scales

Abstract In this paper, we introduce a testbed for evaluating and comparing climate modeling systems at cloud resolving scales using hindcasts of the June 2012 North American derecho. To demonstrate its utility for model intercomparison, the testbed is applied to two models: the regionally‐refined Simple Cloud‐Resolving E3SM Atmosphere Model (SCREAM) at 6.5, 3.25 and 1.625 km grid spacing and the Weather Research and Forecasting (WRF) model with 3.2 and 1.6 km grid spacing. We find the simulation results to be highly sensitive to the initial conditions (ICs), initialization time, and model configurations, with ICs from the Rapid Refresh producing the best simulation. Significant improvement is identified in both models as horizontal grid spacing is refined. While a propagation delay of approximately 2 hr is found in both models, SCREAM at 1.625 km simulates the observed bow echo structure of the derecho well and predicts strong surface gusts that exceed 30 m/s. In comparison, WRF has difficulty producing surface wind over 25 m/s, with wind gusts in WRF 42%–46% lower than in SCREAM. However, WRF has a lower bias in simulating cloud top temperature and extent, but overestimates precipitation intensity. Both models reproduce the observed outgoing longwave radiation spatial patterns well (Pearson correlation >0.88), but, compared with NEXRAD observations, simulate generally larger areas of composite radar reflectivity >40 dBZ and underestimate the precipitating area by ∼47%.

2012 North American derecho↗
DOE OSTI2015

X-ray photonic microsystems for the manipulation of synchrotron light

In this study, photonic microsystems played an essential role in the development of integrated photonic devices, thanks to their unique spatiotemporal control and spectral shaping capabilities. Similar capabilities to markedly control and manipulate X-ray radiation are highly desirable but practically impossible due to the massive size of the silicon single-crystal optics currently used. Here we show that micromechanical systems can be used as X-ray optics to create and preserve the spatial, temporal and spectral correlation of the X-rays. We demonstrate that, as X-ray reflective optics they can maintain the wavefront properties with nearly 100% reflectivity, and as a dynamic diffractive optics they can generate nanosecond time windows with over 100-kHz repetition rates. Since X-ray photonic microsystems can be easily incorporated into lab-based and next-generation synchrotron X-ray sources, they bring unprecedented design flexibility for future dynamic and miniature X-ray optics for focusing, wavefront manipulation, multicolour dispersion, and pulse slicing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The physical nature of the phenomenon of positive column plasma constriction in low-pressure noble gas direct current discharges

The essence of the positive-column plasma constriction for static (the diffusion mode) and dynamic ionization equilibrium (the stratificated and constricted modes) is analyzed. Two physical parameters, namely, the effective ionization rate of gas atoms and the ambipolar diffusion coefficient of electrons and ions, determine the transverse distribution of discharge species and affect the current states of plasma. Transverse constriction of the positive column takes place as the gas ionization level (discharge current) and pressure increase. The stratified mode (including the constricted one) is observed between the two adjacent types of self-sustained discharge phases when they coexist together at the same time or in the same place as a coherent binary mixture. In the case, a occurrence of the discharge phase with more high electron density presently involve a great decrease in the cross-section of the current channel for d.c. discharges. Additional physical factors, such as cataphoresis and electrophoresis phenomena and spatial gas density inhomogeneity correlated with a circulatory flow in d.c. discharges, are mainly responsible for the current hysteresis and partially constricted discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

An investigation of the liquid to glass transition using integral equations for the pair structure of coupled replicae

Extensive numerical solutions of the hypernetted-chain (HNC) and Rogers-Young (RY) integral equations are presented for the pair structure of a system of two coupled replicae (1 and 2) of a “soft-sphere” fluid of atoms interacting via an inverse-12 pair potential. In the limit of vanishing inter-replica coupling ε{sub 12}, both integral equations predict the existence of three branches of solutions: (1) A high temperature liquid branch (L), which extends to a supercooled regime upon cooling when the two replicae are kept at ε{sub 12} = 0 throughout; upon separating the configurational and vibrational contributions to the free energy and entropy of the L branch, the Kauzmann temperature is located where the configurational entropy vanishes. (2) Starting with an initial finite coupling ε{sub 12}, two “glass” branches G{sub 1} and G{sub 2} are found below some critical temperature, which are characterized by a strong remnant spatial inter-replica correlation upon taking the limit ε{sub 12} → 0. Branch G{sub 2} is characterized by an increasing overlap order parameter upon cooling, and may hence be identified with the hypothetical “ideal glass” phase. Branch G{sub 1} exhibits the opposite trend of increasing order parameter upon heating; its free energy lies consistently below that of the L branch and above that of the G{sub 2} branch. The free energies of the L and G{sub 2} branches are found to intersect at an alleged “random first-order transition” (RFOT) characterized by weak discontinuities of the volume and entropy. The Kauzmann and RFOT temperatures predicted by RY differ significantly from their HNC counterparts.

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

Discrete quantum dot like emitters in monolayer MoSe{sub 2}: Spatial mapping, magneto-optics, and charge tuning

Transition metal dichalcogenide monolayers such as MoSe{sub 2}, MoS{sub 2}, and WSe{sub 2} are direct bandgap semiconductors with original optoelectronic and spin-valley properties. Here we report on spectrally sharp, spatially localized emission in monolayer MoSe{sub 2}. We find this quantum dot-like emission in samples exfoliated onto gold substrates and also suspended flakes. Spatial mapping shows a correlation between the location of emitters and the existence of wrinkles (strained regions) in the flake. We tune the emission properties in magnetic and electric fields applied perpendicular to the monolayer plane. We extract an exciton g-factor of the discrete emitters close to −4, as for 2D excitons in this material. In a charge tunable sample, we record discrete jumps on the meV scale as charges are added to the emitter when changing the applied voltage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Aberration-corrected STEM imaging of 2D materials: Artifacts and practical applications of threefold astigmatism

High-resolution scanning transmission electron microscopy (HR-STEM) with spherical aberration correction enables researchers to peer into two-dimensional (2D) materials and correlate the material properties with those of single atoms. The maximum intensity of corrected electron beam is confined in the area having sub-angstrom size. Meanwhile, the residual threefold astigmatism of the electron probe implies a triangular shape distribution of the intensity, whereas its tails overlap and thus interact with several atomic species simultaneously. The result is the resonant modulation of contrast that interferes the determination of phase transition of 2D materials. Here, we theoretically reveal and experimentally determine the origin of resonant modulation of contrast and its unintended impact on violating the power-law dependence of contrast on coordination modes between transition metal and chalcogenide atoms. The finding illuminates the correlation between atomic contrast, spatially inequivalent chalcogenide orientation, and residual threefold astigmatism on determining the atomic structure of emerging 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Visualizing Microbial Community Dynamics via a Controllable Soil Environment

Visualizing microbial community dynamics within soil environments remains challenging. Here, we developed a custom-built SoilBox system that facilitates probing various changes occurring in microbial community development and molecular processes when exposed to environmental perturbations (e.g., temperature changes, drought, nutrient availability). Using confocal microscopy along with mass spectrometry imaging, we demonstrate the power of this system by correlating microbial growth and spatial metabolic information from soil communities under different moisture regimes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Scaling Effects of Cr(VI) Reduction Kinetics. The Role of Geochemical Heterogeneity

The natural subsurface is highly heterogeneous with minerals distributed in different spatial patterns. Fundamental understanding of how mineral spatial distribution patterns regulate sorption process is important for predicting the transport and fate of chemicals. Existing studies about the sorption was carried out in well-mixed batch reactors or uniformly packed columns, with few data available on the effects of spatial heterogeneities. As a result, there is a lack of data and understanding on how spatial heterogeneities control sorption processes. In this project, we aim to understand and develop modeling capabilities to predict the sorption of Cr(VI), an omnipresent contaminant in natural systems due to its natural occurrence and industrial utilization. We systematically examine the role of spatial patterns of illite, a common clay, in determining the extent of transport limitation and scaling effects associated with Cr(VI) sorption capacity and kinetics using column experiments and reactive transport modeling. Our results showed that the sorbed mass and rates can differ by an order of magnitude due to of the illite spatial heterogeneities and transport limitation. With constraints from data, we also developed the capabilities of modeling Cr(VI) in heterogeneous media. The developed model is then utilized to understand the general principles that govern the relationship between sorption and connectivity, a key measure of the spatial pattern characteristics. This correlation can be used to estimate Cr(VI) sorption characteristics in heterogeneous porous media. Insights gained here bridge gaps between laboratory and field application in hydrogeology and geochemical field, and advance predictive understanding of reactive transport processes in the natural heterogeneous subsurface. We believe that these findings will be of interest to a large number of environmental geochemists and engineers, hydrogeologists, and those interested in contaminant fate and transport, water quality and water composition, and natural attenuation processes in natural systems.

58 GEOSCIENCES↗
DOE OSTI2023

Operando X-ray Nanocharacterization of Polycrystalline Thin Film Modules

Non-destructive measurement techniques, with high spatial resolution, capable of correlating composition and structure with device properties, are few and far between. For the case of polycrystalline and inhomogeneous materials, the added challenge is that large sampling areas are necessary in order to have a statistical representation of the specimen under study. For the study of grain cores and grain boundaries in polycrystalline solar absorbers this is of particular importance since their dissimilar behavior and variability throughout the samples makes it difficult to draw conclusions and ultimately optimize the materials and devices. Our approach to use state-of-the-art x-ray microscopy to study full module stacks under operating conditions is unique. Understanding the effects of elemental and charge migration under full encapsulation and operating conditions will allow CIGS and CdTe manufactures and in particular our partners in this proposal to modify materials, stacks, architectures, and processing steps to minimize the performance losses through time.

14 SOLAR ENERGY↗
DOE OSTI2023

New perspectives on QFT and gravity from quantum entanglement

The work accomplished by the PI as part of this award included studying the fundamental as- pects of quantum field theory (QFT) and the nature of space-time and gravity via the patterns of quantum entanglement present in these theories. By following these patterns the PI attacked basic questions on the nature of quantum gravity and found new constraints on the dynamical content of QFT. These topics find a natural home within the holographic dualiy, a deep mathemat- ical correspondence discovered in string theory where a gravitational system can be described by a quantum system without gravity. By studying the spatial distribution of quantum correlation, or entanglement, in various quantum systems the PI managed to directly observe the holographic emergence of quantum gravity within this mathematical framework. The PI also characterized the space-time structure that emerges via the duality. In achieving these aims the project shed light on the thermodynamic nature of gravity and had considerable impact on understanding of the uni- fication of gravity with quantum mechanics. Additionally, this work shed light on the structure of quantum entanglement in QFT and in so doing used powerful constraints satisfied by entanglement and it’s generalizations to place bounds on the basic data of the QFT. The project also related these bounds to causality constraints and quantum energy conditions in field theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Assessment of Wind Parameter Sensitivity on Extreme and Fatigue Wind Turbine Loads

Wind turbines are designed using a set of simulations to ascertain the structural loads that the turbine could encounter. While mean hub-height wind speed is considered to vary, other wind parameters such as turbulence spectra, sheer, veer, spatial coherence, and component correlation are fixed or conditional values that, in reality, could have different characteristics at different sites and have a significant effect on the resulting loads. This paper therefore seeks to assess the sensitivity of different wind parameters on the resulting ultimate and fatigue loads on the turbine during normal operational conditions. Eighteen different wind parameters are screened using an Elementary Effects approach with radial points. As expected, the results show a high sensitivity of the loads to the turbulence standard deviation in the primary wind direction, but the sensitivity to wind shear is often much greater. To a lesser extent, other wind parameters that drive loads include the coherence in the primary wind direction and veer.

17 WIND ENERGY↗
DOE OSTI2016

The ubiquity of coeval starbursts in massive galaxy cluster progenitors

The universe’s largest galaxy clusters likely built the majority of their massive >10{sup 11} M {sub ⊙} galaxies in simultaneous, short-lived bursts of activity well before virialization. This conclusion is reached based on emerging data sets for z>2 proto-clusters and the characteristics of their member galaxies, in particular, rare starbursts and ultraluminous active galactic nuclei (AGN). The most challenging observational hurdle in identifying such structures is their very large volumes, ∼10{sup 4} comoving Mpc{sup 3} at z>2, subtending areas of approximately half a degree on the sky. Thus, the contrast afforded by an overabundance of very rare galaxies in comparison to the background can more easily distinguish overdense structures from the surrounding, normal density field. Five 2≲z≲3 proto-clusters from the literature are discussed in detail and are found to contain up to 12 dusty starbursts or luminous AGN galaxies each, a phenomenon that is unlikely to occur by chance even in overdense environments. These are contrasted with three higher-redshift (4≲z≲5.5) dusty star-forming galaxy (DSFG) groups, whose evolutionary fate is less clear. Measurements of DSFGs’ gas depletion times suggest that they are indeed short-lived on ∼100 Myr timescales, and accordingly the probability of finding a structure containing more than 8 such systems is ∼0.2%, unless their “triggering” is correlated on very large spatial scales, ∼10 Mpc across. The volume density of DSFG-rich proto-clusters is found to be comparable to all of the >10{sup 15} M {sub ⊙} galaxy clusters in the nearby universe, which is a factor of five larger than expected in some simulations. Some tension still exists between measurements of the volume density of DSFG-rich proto-clusters and the expectation that they are generated via short-lived episodes, as the latter suggests that only a fraction (<(1/2)) of all proto-clusters should be rich with DSFGs. However, improved observations of proto-clusters over large regions of sky will certainly shed more light on the assembly of galaxy clusters, and whether or not they build their galaxies through episodic bursts as suggested here.

79 ASTRONOMY AND ASTROPHYSICS↗