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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Molecular-level insights into structure and dynamics in ionic liquids and polymer gel electrolytes

We report designing new electrolytes requires a better understanding of the correlation between their transport properties and their molecular structure. In this work, we present a detailed study of ionic liquids and polymer gel electrolytes probing their structure and dynamics by nuclear magnetic resonance (NMR) spectroscopy. In particular, ammonium- and phosphonium-based ionic liquids (ILs) are combined with different LiTFSI concentrations, and then with different ratios of poly(methylmethacrylate) polymer. The temperature dependence of self-diffusion coefficients of mobile species, D Li+ , D TFSI- and D P4441+ or D N4441+ , measured by pulsed field gradient (PFG) NMR spectroscopy obeys the Arrhenius equation. Diffusivity of [P4441][TFSI] ILs is found to be greater than those of the [N4441][TFSI] ILs in both liquid and gel electrolytes. Solid state NMR experiments including 13 C and 19 F MAS, 13 C{ 19 F}, 13 C{ 1 H} CPMAS probe the local structure and molecular-level interactions between ions and polymer in gel electrolytes, particularly for samples with higher PMMA content (≥25 wt%). Finally, the fast field cycling relaxometry has been used to unveil the rotational and translational dynamics of P4441 + or N4441 + and TFSI - by measuring 1 H and 19 F R 1 relaxation rate profiles at different temperatures. A comprehensive NMR analysis including relaxation studies at low magnetic field provides decisive new insights regarding the formation of ionic clusters and the interaction of ions with the polymer chain in the case of the gel electrolytes.

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

Structure optimization with stochastic density functional theory

Linear-scaling techniques for Kohn–Sham density functional theory are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the localization of the density matrix or accurate embedding approaches, limiting their applicability. In contrast, stochastic density functional theory (sDFT) achieves linear- and sub-linear scaling by statistically sampling the ground state density without relying on embedding or imposing localization. In return, ground state observables, such as the forces on the nuclei, fluctuate in sDFT, making optimizing the nuclear structure a highly non-trivial problem. In this work, we combine the most recent noise-reduction schemes for sDFT with stochastic optimization algorithms to perform structure optimization within sDFT. We compare the performance of the stochastic gradient descent approach and its variations (stochastic gradient descent with momentum) with stochastic optimization techniques that rely on the Hessian, such as the stochastic Broyden–Fletcher–Goldfarb–Shanno algorithm. In conclusion, we further provide a detailed assessment of the computational efficiency and its dependence on the optimization parameters of each method for determining the ground state structure of bulk silicon with varying supercell dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Search for Time-Dependent C P Violation in D 0 → π + π − π 0 Decays

A measurement of time-dependent C P violation in D 0 → π + π − π 0 decays using a p p collision data sample collected by the LHCb experiment in 2012 and from 2015 to 2018, corresponding to an integrated luminosity of 7.7 fb − 1 , is presented. The initial flavor of each D 0 candidate is determined from the charge of the pion produced in the D * ( 2010 ) + → D 0 π + decay. The decay D 0 → K − π + π 0 is used as a control channel to validate the measurement procedure. The gradient of the time-dependent C P asymmetry Δ Y in D 0 → π + π − π 0 decays is measured to be Δ Y = ( − 1.3 ± 6.3 ± 2.4 ) × 10 − 4 , where the first uncertainty is statistical and the second is systematic, which is compatible with C P conservation. © 2024 CERN, for the LHCb Collaboration 2024 CERN

Aaij, R. (ORCID:0000000305331952)↗
NASA NTRS1999

Single-shot diffusion measurement in laser-polarized Gas

A single-shot pulsed gradient stimulated echo sequence is introduced to address the challenges of diffusion measurements of laser polarized 3He and 129Xe gas. Laser polarization enhances the NMR sensitivity of these noble gases by >10(3), but creates an unstable, nonthermal polarization that is not readily renewable. A new method is presented which permits parallel acquisition of the several measurements required to determine a diffusive attenuation curve. The NMR characterization of a sample's diffusion behavior can be accomplished in a single measurement, using only a single polarization step. As a demonstration, the diffusion coefficient of a sample of laser-polarized 129Xe gas is measured via this method. Copyright 1999 Academic Press.

Non-NASA Center↗
NASA NTRS2021

Application of Non-Uniform Beam Filling (NUBF) Doppler Velocity Error Correction on Airborne Radar Measurements

Non-uniform beam filling (NUBF) within an atmospheric radar sampling volume can cause significant Doppler velocity errors when the radar is located on a fast-moving platform. A case of strong NUBF errors was identified in ER-2 X-band Radar (EXRAD) data from the Investigation of Microphysics and Precipitation for Atlantic Coast-Threatening Snowstorms (IMPACTS) 2020 field campaign. A basic NUBF correction was employed using an estimate of the along-track radar reflectivity gradient. The relationship is verified empirically using co-located Doppler velocity measurements from the higher resolution Cloud Radar System (CRS).

Matthew L. Walker McLinden↗
NASA NTRS2024

Accelerating Continuous Variable Coherent Ising Machines Via Momentum

The Coherent Ising Machine (CIM) is a non-conventional architecture that takes inspiration from physical annealing processes to solve Ising problems heuristically. Its dynamics are naturally continuous and described by a set of ordinary differential equations that have been proven to be useful for the optimization of continuous variables nonconvex quadratic optimization problems. The dynamics of such Continuous Variable CIMs (CV-CIM) encourage optimization via optical pulses whose amplitudes are determined by the negative gradient of the objective; however, standard gradient descent is known to be trapped by local minima and hampered by poor problem conditioning. In this work, we propose to modify the CV-CIM dynamics using more sophisticated pulse injections based on tried-and-true optimization techniques such as momentum and Adam. Through numerical experiments, we show that the momentum and Adam updates can significantly speed up the CV-CIM’s convergence and improve sample diversity over the original CV-CIM dynamics. We also find that the Adam-CV-CIM’s performance is more stable as a function of feedback strength, especially on poorly conditioned instances, resulting in an algorithm that is more robust, reliable, and easily tunable. More broadly, we identify the CIM dynamical framework as a fertile opportunity for exploring the intersection of classical optimization and modern analog computing.

Ising Model↗
DOE OSTI2021

Trends in Spitzer Secondary Eclipses

It is well established that the magnitude of the incident stellar flux is the single most important factor in determining the day–night temperature gradients and atmospheric chemistries of short-period gas giant planets. However, it is likely that other factors, such as planet-to-planet variations in atmospheric metallicity, C/O ratio, and cloud properties, also contribute to the observed diversity of infrared spectra for this population of planets. In this study, we present new 3.6 and 4.5 μm secondary eclipse measurements for five transiting gas giant planets: HAT-P-5b, HAT-P-38b, WASP-7b, WASP-72b, and WASP-127b. We detect eclipses in at least one bandpass for all five planets and confirm circular orbits for all planets except WASP-7b, which shows evidence for a nonzero eccentricity. Building on the work of Garhart et al., we place these new planets into a broader context by comparing them with the sample of all planets with measured Spitzer secondary eclipses. We find that incident flux is the single most important factor for determining the atmospheric chemistry and circulation patterns of short-period gas giant planets. Although we might also expect surface gravity and host star metallicity to play a secondary role, we find no evidence for correlations with either of these two variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Nitrous oxide flux and nitrogen transformations across a landscape gradient in Amazonia

Nitrous oxide flux and nitrogen turnover were measured in three types of Amazonian forest ecosystems within Reserva Florestal Ducke near Manaus, Brazil. Nitrogen mineralization and nitrate production measured during 10-day laboratory incubations were 3-4 times higher in clay soils associated with 'terra firme' forests on ridge-top and slope positions than in 'campinarana' forests on bottomland sand soils. In contrast, nitrous oxide fluxes did not differ significantly among sites, but were highly variable in space and time. The observed frequency distribution of flux was positively skewed, with a mean overall sites and all sampling times of 1.3 ng N2O-N/sq cm per hr. Overall, the flux estimates were comparable to or greater than those of temperature forests, but less than others reported for Amazoonia. Results from a field fertilization experiment suggest that most nitrous oxide flux was associated with denitrification of soil nitrate.

Livingston, Gerald P.↗
DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unraveling Strain Gradient Induced Electromechanical Coupling in Twisted Double Bilayer Graphene Moiré Superlattices

Moiré superlattices of 2D materials with a small twist angle are thought to exhibit appreciable flexoelectric effect, though unambiguous confirmation of their flexoelectricity is challenging due to artifacts associated with commonly used piezoresponse force microscopy (PFM). For example, unexpectedly small phase contrast (≈8°) between opposite flexoelectric polarizations is reported in twisted bilayer graphene (tBG), though theoretically predicted value is 180°. We report a methodology is developed to extract intrinsic moiré flexoelectricity using twisted double bilayer graphene (tDBG) as a model system, probed by lateral PFM. For small twist angle samples, it is found that a vectorial decomposition is essential to recover the small intrinsic flexoelectric response at domain walls from a large background signal. The obtained threefold symmetry of commensurate domains with significant flexoelectric response at domain walls is fully consistent with the theoretical calculations. Incommensurate domains in tDBG with relatively large twist angles can also be observed by this technique. A general strategy is provided here for unraveling intrinsic flexoelectricity in van der Waals moiré superlattices while providing insights into engineered symmetry breaking in centrosymmetric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Vertical Gradient of Size-Resolved Aerosol Compositions over the Arctic Reveals Cloud Processed Aerosol in-Cloud and above Cloud

Arctic aerosols play a significant role in the aerosol-radiation and aerosol-cloud interactions, but ground-based measurements are insufficient to explain the interaction of aerosols and clouds in a vertically stratified Arctic atmosphere. This study shows the vertical variability of aerosol particle composition via tethered balloon system at Oliktok Point, Alaska, in August 2019, at different cloud layers for two case studies (background aerosol condition and polluted condition). Multi-modal micro-spectroscopy analysis of samples during the background case reveals a broadening of chemically specific size distribution above cloud top with a high abundance of sulfate and core-shell morphology, suggesting possible cloud processing of aerosols. The pollution case also indicates a broadening of size distribution at the upper cloud layer with the dominance of carbonaceous aerosol, which suggests the potential of carbonaceous aerosols for Arctic cloud formation. Here this study provides insights into the vertical profile of Arctic aerosols on cloud formation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Surface Hydroxyls of Imogolite Nanotubes Drive Distinct Structures and Mobility Differentiation of Nanoconfined Water

Abstract Nanoconfined fluids, particularly water, govern subsurface geochemistry, yet the molecular-level mechanisms by which mineral surfaces dictate confined water structure and mobility remain poorly resolved. Here, we combine solution- and solid-state proton (1H) NMR spectroscopy, NMR relaxometry, modulated-gradient spin–echo (MGSE) NMR diffusometry, infrared spectroscopy, and molecular dynamics simulations to demonstrate that surface hydroxyls drive the structural and dynamic differentiation of water in imogolite nanotubes. In saturated suspensions, we observe the coexistence of distinct water 1H environments, each exhibiting significantly reduced mobility, which we attribute to strong interactions with the imogolite surfaces. As more mobile water is removed, long-range water diffusivity in the fibrous solid samples slows to 1.6 × 10–10 m2·s–1 while local fluctuations increase to 3.4 × 10–8 m2·s–1, indicating a significant increase in molecular restriction through surface interactions. Together, our experiments reveal three coexisting populations with varied structures and mobilities, all distinct from liquid bulk water. We resolve a persistent solid-like interfacial layer strongly bound to surface hydroxyls, characterized by an unusually short T2 (<1 ms), and a very close effective 1H–1H distance of ∼1.55 Å between water and the inner-surface silanol group. An inner-core population occupying the inner cavity exhibits an intermediate dynamic regime with restricted axial diffusion, while outer-surface water associated with aluminum hydroxyls retains relatively higher mobility. These results experimentally substantiate a hierarchy of water populations in imogolite and show how surface chemistry dictates the structures and dynamics of confined water.

Fleming, Xander B. [Earth and Environmental Scienc↗
DOE OSTI2022

Photometric redshifts from SDSS images with an interpretable deep capsule network

ABSTRACT Studies of cosmology, galaxy evolution, and astronomical transients with current and next-generation wide-field imaging surveys like the Rubin Observatory Legacy Survey of Space and Time are all critically dependent on estimates of photometric redshifts. Capsule networks are a new type of neural network architecture that is better suited for identifying morphological features of the input images than traditional convolutional neural networks. We use a deep capsule network trained on ugriz images, spectroscopic redshifts, and Galaxy Zoo spiral/elliptical classifications of ∼400 000 Sloan Digital Sky Survey galaxies to do photometric redshift estimation. We achieve a photometric redshift prediction accuracy and a fraction of catastrophic outliers that are comparable to or better than current methods for SDSS main galaxy sample-like data sets (r ≤ 17.8 and zspec ≤ 0.4) while requiring less data and fewer trainable parameters. Furthermore, the decision-making of our capsule network is much more easily interpretable as capsules act as a low-dimensional encoding of the image. When the capsules are projected on a two-dimensional manifold, they form a single redshift sequence with the fraction of spirals in a region exhibiting a gradient roughly perpendicular to the redshift sequence. We perturb encodings of real galaxy images in this low-dimensional space to create synthetic galaxy images that demonstrate the image properties (e.g. size, orientation, and surface brightness) encoded by each dimension. We also measure correlations between galaxy properties (e.g. magnitudes, colours, and stellar mass) and each capsule dimension. We publicly release our code, estimated redshifts, and additional catalogues at https://biprateep.github.io/encapZulate-1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Studying the Recrystallization of Cu(InGa)Se 2 Semiconductor Thin Films by Silver Bromide In-situ Treatment

Cu(In,Ga)Se 2 samples were fabricated using a 3-stage thermal co-evaporation process on molybdenum back contact at low temperature. The process of recrystallization was carried out in between the 2 nd and 3 rd stages by flashing 25 mg of AgBr for 2 minutes. A change in morphological structure was observed as small grains transformed into large grains, as confirmed by XRD and SEM measurements. The decrease of the Ga gradient, seen in the SIMS depth profile, suggests Ga interdiffusion due to AgBr treatment. Altogether, the AgBr treatment contributes to a general improvement in device performance as compared to the as-deposited devices.

14 SOLAR ENERGY↗
DOE OSTI2022

Microbial colonization and persistence in deep fractured shales is guided by metabolic exchanges and viral predation

Background: Microbial colonization of subsurface shales following hydraulic fracturing offers the opportunity to study coupled biotic and abiotic factors that impact microbial persistence in engineered deep subsurface ecosystems. Shale formations underly much of the continental USA and display geographically distinct gradients in temperature and salinity. Complementing studies performed in eastern USA shales that contain brine-like fluids, here we coupled metagenomic and metabolomic approaches to develop the first genome-level insights into ecosystem colonization and microbial community interactions in a lower-salinity, but high-temperature western USA shale formation. Results: We collected materials used during the hydraulic fracturing process (i.e., chemicals, drill muds) paired with temporal sampling of water produced from three different hydraulically fractured wells in the STACK (Sooner Trend Anadarko Basin, Canadian and Kingfisher) shale play in OK, USA. Relative to other shale formations, our metagenomic and metabolomic analyses revealed an expanded taxonomic and metabolic diversity of microorganisms that colonize and persist in fractured shales. Importantly, temporal sampling across all three hydraulic fracturing wells traced the degradation of complex polymers from the hydraulic fracturing process to the production and consumption of organic acids that support sulfate- and thiosulfate-reducing bacteria. Furthermore, we identified 5587 viral genomes and linked many of these to the dominant, colonizing microorganisms, demonstrating the key role that viral predation plays in community dynamics within this closed, engineered system. Lastly, top-side audit sampling of different source materials enabled genome-resolved source tracking, revealing the likely sources of many key colonizing and persisting taxa in these ecosystems. Conclusions: These findings highlight the importance of resource utilization and resistance to viral predation as key traits that enable specific microbial taxa to persist across fractured shale ecosystems. We also demonstrate the importance of materials used in the hydraulic fracturing process as both a source of persisting shale microorganisms and organic substrates that likely aid in sustaining the microbial community. Moreover, we showed that different physicochemical conditions (i.e., salinity, temperature) can influence the composition and functional potential of persisting microbial communities in shale ecosystems. Together, these results expand our knowledge of microbial life in deep subsurface shales and have important ramifications for management and treatment of microbial biomass in hydraulically fractured wells.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1983

Influence of wall permeability on turbulent boundary-layer properties

Experimental boundary-layer studies of a series of low pressure drop, permeable surfaces have been conducted to characterize their surface interaction with a turbulent boundary layer. The models were flat and tested at nominally zero pressure gradient in low speed air. The surfaces were thin metal sheets with discrete perforations. Direct drag balance measurements of skin friction indicate that the general effect of surface permeability is to increase drag above that of a smooth plate reference level. Heuristic arguments are presented to show that this type of behavior is to be expected. Other boundary-layer data are also presented including mean velocity profiles and conditionally sampled streamwise velocity fluctuations (hot wire) for selected models.

Wilkinson, S. P.↗
NASA NTRS1992

Oregon transect: Comparison of leaf-level reflectance with canopy-level and modelled reflectance

The Oregon Transect Ecosystem Research (OTTER) project involves the collection of a variety of remotely-sensed and in situ measurements for characterization of forest biophysical and biochemical parameters. The project includes nine study plots located along an environmental gradient in west-central Oregon, extending from the Pacific coast inland approximately 300km. These plots represent a broad range in ecosystem structure and function. Within the OTTER project, the sensitivity of the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) signal to absorption by foliar biochemicals is being examined. AVIRIS data were acquired over all plots in conjunction with the four OTTER Multi-sensor Aircraft Campaigns spanning the growing season. Foilage samples were gathered during each campaign for biochemical determination (at Ames Research Center), to estimate stand-level constituency at each plot. Directional-hemispheric leaf reflectance throughout the 400-2400nm region was measured in the laboratory as an aid to interpreting concurrent AVIRIS data. Obtaining leaf spectra in this manner reduces or eliminates the confounding influences of atmosphere, canopy architecture, and reflectance by woody components, understory, and exposed soils which are present in airborne observations. These laboratory spectra were compared to simulated spectra derived by inverting the PROSPECT leaf-level canopy reflectance derived from AVIRIS data by use of the LOWTRAN-7 atmospheric radiative-transfer model.

Johnson, Lee F.↗