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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Discretization limits of lattice‐Boltzmann methods for studying immiscible two‐phase flow in porous media

Summary Digital images of porous media often include features approaching the image resolution length scale. The behavior of numerical methods at low resolution is therefore important even for well‐resolved systems. We study the behavior of the Shan‐Chen (SC) and Rothman‐Keller (RK) multicomponent lattice‐Boltzmann models in situations where the fluid‐fluid interfacial radius of curvature and/or the feature size of the medium approaches the discrete unit size of the computational grid. Various simple, small‐scale test geometries are considered, and a drainage test is also performed in a Bentheimer sandstone sample. We find that both RK and SC models show very high ultimate limits: in ideal conditions the models can simulate static fluid configuration with acceptable accuracy in tubes as small as three lattice units across for RK model (six lattice units for SC model) and with an interfacial radius of curvature of two lattice units for RK and SC models. However, the stability of the models is affected when operating in these extreme discrete limits: in certain circumstances the models exhibit behaviors ranging from loss of accuracy to numerical instability. We discuss the circumstances where these behaviors occur and the ramifications for larger‐scale fluid displacement simulations in porous media, along with strategies to mitigate the most severe effects. Overall we find that the RK model, with modern enhancements, exhibits fewer instabilities and is more suitable for systems of low fluid‐fluid miscibility. The shortcomings of the SC model seem to arise predominantly from the high, strongly pressure‐dependent miscibility of the two fluid components.

Li, Zhe↗
DOE OSTI2019

Estimation of Errors in Stress Distributions Computed in Finite Element Simulations of Polycrystals

The accuracy of the stresses predicted from crystal plasticity-based finite element formulation depends on estimation and control of the errors associated with the discretization. In the current work, the errors in the stress distribution are estimated in virtual polycrystalline samples of α-phase titanium (hexagonal close-packed phase of Ti–6Al– 4 V). To estimate the error, the stress field, which does not possess inter-element continuity, is smoothed over a grain using an L 2 projection, thereby providing continuous stress distributions with inter-element continuity. The differences between the continuous (smooth) and discontinuous (raw) stress fields are calculated at individual Gauss quadrature points and used to estimate errors for corresponding elements and grains. Error estimations are performed for a Voronoi-tessellated microstructure, an equiaxed microstructure, and two microstructures with varying grain sizes for tensile loading extending into the fully plastic regime (≈ 5% extension). Magnitudes of the errors are found to depend on microstructural characteristics, particularly the shape and size of grains. Samples having variations in grain size or having less spherical grains exhibited higher errors than samples with uniformly sized, equiaxed grains, with the size variations having a more pronounced effect. In conclusion, errors correlate with proximity to grain boundaries at small (elastic) strains and with deformation-induced features (deformation bands) at large strains.

42 ENGINEERING↗
DOE OSTI2020

Assessing the thermal maturity of black shales using vitrinite reflectance: Insights from Devonian black shales in the eastern United States

Thermal maturity of source rocks indicated by vitrinite reflectance (R o ) is an important and reliable parameter to determine the petroleum potential of sedimentary basins. Originally, R o was used to characterize the degree of coalification of coals and thus works well for coal seams, but it has limitations when used to determine the thermal maturity of black shale successions. A suite of six coal-shale pairs from the Upper Devonian black shale formations in the eastern United States (New Albany Shale, Ohio Shale, Dunkirk Shale, and Rhinestreet Shale) was selected to study the applicability of R o in assessing the thermal maturity of black shale successions. The results show that vitrinite in the studied coal samples is dominated by collotelinite, whereas vitrinite in black shales occurs as small dispersed particles (~5 μm) in the mineral matrix. When comparing the size and morphology of dispersed vitrinite particles in shales and collotelinite fragments in coals, vitrinite in shales and adjacent coals should have the same origin. The measured mean random R o of vitrinite in coals ranges from 0.51–0.68%, and is 0.04–0.11% (average 0.07%) lower than that of dispersed vitrinite particles in enclosing shales. This observation contrasts with previously reported R o suppression in liptinite-rich black shales. A high standard deviation of R o measurements indicates a highly heterogeneous nature of vitrinite in black shales. Three mechanisms can be envisioned to contribute to the higher R o of dispersed vitrinite particles in black shales relative to enclosed coals. First, small vitrinite particles may become more oxidized because small particles are more frequently suspended during transport to the site of deposition and reworking of bottom sediments after deposition than large pieces of driftwood that will turn into enclosed coal lenses during burial diagenesis. Second, misidentification of zooclast (e.g., chitinozoan) fragments as vitrinite due to loss of diagnostic morphology. Third, various macerals in the vitrinite group (e.g., corpogelinite and collotelinite) may have had different original reflectance values. Based on the petrographic characteristics of vitrinite and vitrinite-like particles, caution should be applied when using the R o values of dispersed vitrinite and vitrinite-like particles in black shales as indicators of thermal maturity.

58 GEOSCIENCES↗
NASA NTRS1984

Wall pressure measurements for three-dimensional transonic tests

An experiment is described that provides input data for wind-tunnel wall interference assessment methods that are based on test-section wall pressure distributions. Wall pressures have been measured along orifice rows on the test-section walls during longitudinal force tests on two model sizes of the same configuration. These data were acquired at Mach numbers between 0.60 and 0.90 in a small, atmospheric transonic wind tunnel. A sample of the data and a discussion of results are presented.

Sewall, W. G.↗
DOE OSTI2015

Characteristic Performance Evaluation of a new SAGe Well Detector for Small and Large Sample Geometries

Environmental scientific research requires a detector that has sensitivity low enough to reveal the presence of any contaminant in the sample at a reasonable counting time. Canberra developed the germanium detector geometry called Small Anode Germanium (SAGe) Well detector, which is now available commercially. The SAGe Well detector is a new type of low capacitance germanium well detector manufactured using small anode technology capable of advancing many environmental scientific research applications. The performance of this detector has been evaluated for a range of sample sizes and geometries counted inside the well, and on the end cap of the detector. The detector has energy resolution performance similar to semi-planar detectors, and offers significant improvement over the existing coaxial and Well detectors. Energy resolution performance of 750 eV Full Width at Half Maximum (FWHM) at 122 keV γ-ray energy and resolution of 2.0 - 2.3 keV FWHM at 1332 keV γ-ray energy are guaranteed for detector volumes up to 425 cm{sup 3}. The SAGe Well detector offers an optional 28 mm well diameter with the same energy resolution as the standard 16 mm well. Such outstanding resolution performance will benefit environmental applications in revealing the detailed radionuclide content of samples, particularly at low energy, and will enhance the detection sensitivity resulting in reduced counting time. The detector is compatible with electric coolers without any sacrifice in performance and supports the Canberra Mathematical efficiency calibration method (In situ Object Calibration Software or ISOCS, and Laboratory Source-less Calibration Software or LABSOCS). In addition, the SAGe Well detector supports true coincidence summing available in the ISOCS/LABSOCS framework. The improved resolution performance greatly enhances detection sensitivity of this new detector for a range of sample sizes and geometries counted inside the well. This results in lower minimum detectable concentrations compared to Traditional Well detectors. The SAGe Well detectors are compatible with Marinelli beakers and compete very well with semi-planar and coaxial detectors for large samples in many applications. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

How to avoid multiple scattering in strongly scattering SANS and USANS samples

Small Angle Neutron Scattering (SANS) and Ultra Small Angle Neutron Scattering (USANS) are the only available experimental techniques to provide seamless non-destructive measurements of the geometry of the accessible and inaccessible pore structure of rocks from sub-nanopore size to the scale of macropores. They have therefore become the measurement of choice for tight reservoir rocks such as organic rich shales. A simplifying assumption in the analysis is, however, that during the path of neutrons through the sample each neutron is only scattered once. Shales are samples with a high scattering power and Multiple Scattering (MS) may occur which requires special modelling for deconvolution of the results. The approach to avoid MS is to simply reduce the sample thickness to <0.15–0.5 mm. Here, in this work, we present a systematic method on wavelength selection and preparation of samples to optimise extraction of microstructural data and minimise parasitic errors. Experimentally measured SAS transmission (TSAS) values are used as a practical criterion for estimation of the extent of MS. Generous beamtime allocations allowed robust testing revealing that sample thicknesses can be twice as thick as predicted using the standard protocol. Analysing thicker samples is particularly beneficial for statistically relevant characterisation of heterogeneous samples making the new protocol the method of choice for such samples.

(U)SANS↗
DOE OSTI2016

ON THE COMMONALITY OF 10–30 AU SIZED AXISYMMETRIC DUST STRUCTURES IN PROTOPLANETARY DISKS

An unsolved problem in step-wise core-accretion planet formation is that rapid radial drift in gas-rich protoplanetary disks should drive millimeter-/meter-sized particles inward to the central star before large bodies can form. One promising solution is to confine solids within small-scale structures. Here, we investigate dust structures in the (sub)millimeter continuum emission of four disks (TW Hya, HL Tau, HD 163296, and DM Tau), a sample of disks with the highest spatial resolution Atacama Large Millimeter/submillimeter Array observations to date. We retrieve the surface brightness distributions using synthesized images and fitting visibilities with analytical functions. We find that the continuum emission of the four disks is ∼axisymmetric but rich in 10–30 AU-sized radial structures, possibly due to physical gaps, surface density enhancements, or localized dust opacity variations within the disks. These results suggest that small-scale axisymmetric dust structures are likely to be common, as a result of ubiquitous processes in disk evolution and planet formation. Compared with recent spatially resolved observations of CO snow lines in these same disks, all four systems show enhanced continuum emission from regions just beyond the CO condensation fronts, potentially suggesting a causal relationship between dust growth/trapping and snow lines.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A sample holder with integrated laser optics for an ELMITEC photoemission electron microscope

We present a new sample holder compatible with ELMITEC Photoemission Electron Microscopes (PEEMs) containing an optical lens and a mirror. With the integrated optical elements, a laser beam is focused from the back side of the sample at normal incidence, yielding a minimum spot size of about 1 μm. This opens up new possibilities for local laser excitations in PEEM experiments such as imaging all-optical magnetization switching at a small length scale.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Estimating uncertainties in statistics computed from direct numerical simulation

Rigorous assessment of uncertainty is crucial to the utility of direct numerical simulation (DNS) results. Uncertainties in the computed statistics arise from two sources: finite statistical sampling and the discretization of the Navier–Stokes equations. Due to the presence of non-trivial sampling error, standard techniques for estimating discretization error (such as Richardson extrapolation) fail or are unreliable. This work provides a systematic and unified approach for estimating these errors. First, a sampling error estimator that accounts for correlation in the input data is developed. Then, this sampling error estimate is used as part of a Bayesian extension of Richardson extrapolation in order to characterize the discretization error. These methods are tested using the Lorenz equations and are shown to perform well. These techniques are then used to investigate the sampling and discretization errors in the DNS of a wall-bounded turbulent flow at Reτ ≈ 180. Both small (Lx/δ × Lz/δ = 4π × 2π) and large (Lx/δ × Lz/δ = 12π × 4π) domain sizes are investigated. For each case, a sequence of meshes was generated by first designing a “nominal” mesh using standard heuristics for wall-bounded simulations. These nominal meshes were then coarsened to generate a sequence of grid resolutions appropriate for the Bayesian Richardson extrapolation method. In addition, the small box case is computationally inexpensive enough to allow simulation on a finer mesh, enabling the results of the extrapolation to be validated in a weak sense. For both cases, it is found that while the sampling uncertainty is large enough to make the order of accuracy difficult to determine, the estimated discretization errors are quite small. This indicates that the commonly used heuristics provide adequate resolution for this class of problems. However, it is also found that, for some quantities, the discretization error is not small relative to sampling error, indicating that the conventional wisdom that sampling error dominates discretization error for this class of simulations needs to be reevaluated.

Oliver, Todd A.↗
DOE OSTI2021

Impacts of Initial Ca/P on Amorphous Calcium Phosphate

Amorphous calcium phosphate (ACP) is a metastable phase in the crystallization pathway of calcium phosphates. Understanding its chemical and structural properties could provide critical insights into biomineralization mechanisms. Of particular interest is the impact of the initial Ca/P on the structure of ACP. Further, the influence of Ca/P on the size, precipitate chemistry, and transformation of ACP is crucial to understanding the metastability of amorphous phosphates. In situ pair distribution function (PDF) analysis results 5 min after mixing show that the Ca-P bonding geometry varies from predominantly monodentate, to mixed monodentate and bidentate, to predominantly bidentate as Ca/P increases from 0.2 to 5.0. This relationship is consistent across a pH range of 6-11. Samples with only monodentate Ca-P geometries transform directly to hydroxylapatite, while samples some or all bidentate geometries form brushite. Regardless of the initial ratio, the Ca/P of precipitates is close to 1.0. In situ small-angle X-ray scattering shows particle size increases with increasing Ca/P. This is the first evidence of structural variations in ACP and is directly linked to system chemistry. Finally, synthesis of ACP with monodentate Ca-P geometries is a promising method to control the crystallization pathway to form hydroxylapatite at circumneutral pH without stabilizing ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Ordered structures based on self-organized Au and CdSe nanoparticles

Methods for obtaining cadmium selenide and gold nanoparticles have been developed. The sizes of the nanoparticles are determined and the morphology, structure, and chemical composition of these nanoparticles and their ensembles are studied by a complex of structural methods: electron diffraction, X-ray diffraction, energy-dispersive X-ray analysis, high-resolution transmission electron microscopy, and small-angle X-ray scattering. Gold nanoparticles are mainly spherical and have an average size of 10 nm. They are single-phase and have an fcc crystal structure. Samples of synthesized CdSe nanoparticles contain monodisperse spherical particles 12 nm in size with a wurtzite structure. The deposition of nanoparticles on a carbon substrate is accompanied by their self-organization into a closely packed two-dimensional structure with a pronounced texture in which all nanoparticles are oriented in the [001] direction perpendicularly to the carbon substrate plane.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1985

Improved silicon nitride for advanced heat engines

The AiResearch Casting Company baseline silicon nitride (92 percent GTE SN-502 Si sub 3 N sub 4 plus 6 percent Y sub 2 O sub 3 plus 2 percent Al sub 2 O sub 3) was characterized with methods that included chemical analysis, oxygen content determination, electrophoresis, particle size distribution analysis, surface area determination, and analysis of the degree of agglomeration and maximum particle size of elutriated powder. Test bars were injection molded and processed through sintering at 0.68 MPa (100 psi) of nitrogen. The as-sintered test bars were evaluated by X-ray phase analysis, room and elevated temperature modulus of rupture strength, Weibull modulus, stress rupture, strength after oxidation, fracture origins, microstructure, and density from quantities of samples sufficiently large to generate statistically valid results. A series of small test matrices were conducted to study the effects and interactions of processing parameters which included raw materials, binder systems, binder removal cycles, injection molding temperatures, particle size distribution, sintering additives, and sintering cycle parameters.

Yeh, H. C.↗
DOE OSTI2014

Self-assembled ultra small ZnO nanocrystals for dye-sensitized solar cell application

We demonstrate a facile chemical approach to produce self-assembled ultra-small mesoporous zinc oxide nanocrystals using sodium salicylate (SS) as a template under hydrothermal conditions. These ZnO nanomaterials have been successfully fabricated as a photoanode for the dye-sensitized solar cell (DSSC) in the presence of N719 dye and iodine–triiodide electrolyte. The structural features, crystallinity, purity, mesophase and morphology of the nanostructure ZnO are investigated by several characterization tools. N{sub 2} sorption analysis revealed high surface areas (203 m{sup 2} g{sup −1}) and narrow pore size distributions (5.1–5.4 nm) for different samples. The mesoporous structure and strong photoluminescence facilitates the high dye loading at the mesoscopic void spaces and light harvesting in DSSC. By utilizing this ultra-small ZnO photoelectrode with film thickness of about 7 μm in the DSSC with an open-circuit voltage (V{sub OC}) of 0.74 V, short-circuit current density (J{sub SC}) of 3.83 mA cm{sup −2} and an overall power conversion efficiency of 1.12% has been achieved. - Graphical abstract: Ultra-small ZnO nanocrystals have been synthesized with sodium salicylate as a template and using it as a photoanode in a dye-sensitized solar cell 1.12% power conversion efficiency has been observed. - Highlights: • Synthesis of self-assembled ultra-small mesoporous ZnO nanocrystals by using sodium salicylate as a template. • Mesoporous ZnO materials have high BET surface areas and void space. • ZnO nanoparticles serve as a photoanode for the dye-sensitized solar cell (DSSC). • Using ZnO nanocrystals as photoelectrode power conversion efficiency of 1.12% has been achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Effects of redox cycling of iron in nontronite on reduction of technetium

In situ technetium-99 ( 99 Tc) immobilization by Fe(II) associated with clay minerals is a potential cost-effective method for Tc remediation at contaminated sites. The oxidation state of Fe is constantly cycled in sedimentary environments, however the effect of this cycle on Tc reduction and immobilization has not yet been investigated. The objective of this project was therefore to study how multiple cycles of reduction-reoxidation of Fe-rich clay mineral, nontronite, affected its reactivity toward Tc (VII) reduction. Iron-rich nontronite NAu-2 was used as a model clay mineral. NAu-2 suspension was first bioreduced by Shewanella putrefaciens CN32, which was subsequently re-oxidized by air. Three cycles of reduction-oxidation were conducted and bioreduced NAu-2 samples from all three cycles were collected and used for Tc(VII) reduction experiments. Each redox cycle resulted in a small fraction of dissolution of small size and/or poorly crystalline NAu-2. The released Fe(II) from the dissolution was likely adsorbed onto NAu-2 surface/edge sites with a high reactivity. Upon exposure to O2, this reactive Fe(II) fraction was oxidized more rapidly than structural Fe(II) and may have accounted for a two-step reoxidation kinetics of NAu-2 associated Fe(II): rapid oxidation over first few hours followed by slow oxidation. Progressive increase of this reactive fraction of Fe(II), from increased dissolution, accounted for the successively higher rate of bioreduction and reoxidation with increased redox cycles. The same Fe redistribution accounted for two-step Tc(VII) reduction kinetics as well. Rapid Tc(VII) reduction in the first few hours may be attributed to a small fraction of highly reactive Fe(II) at the NAu-2 surface/edge sites, and more steady Tc(VII) reduction over longer time may be carried out by structural Fe(II). Similar to the increased rates of Fe(III) reduction and Fe(II) oxidation, the Tc(VII) reduction rate also increased with redox cycles and could be explained by progressive increase of the reactive Fe(II) on NAu-2 surface/edges. Iron-rich clay minerals undergo important changes after redox cycles, but eventually reach a steady state with continued reactivity toward heavy metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coupling Microdroplet-Based Sample Preparation, Multiplexed Isobaric Labeling, and Nanoflow Peptide Fractionation for Deep Proteome Profiling of the Tissue Microenvironment

There is increasing interest in developing in-depth proteomic approaches for mapping tissue heterogeneity in a cell-type-specific manner to better understand and predict the function of complex biological systems such as human organs. Existing spatially resolved proteomics technologies cannot provide deep proteome coverage due to limited sensitivity and poor sample recovery. Herein, we seamlessly combined laser capture microdissection with a low-volume sample processing technology that includes a microfluidic device named microPOTS (microdroplet processing in one pot for trace samples), multiplexed isobaric labeling, and a nanoflow peptide fractionation approach. The integrated workflow allowed us to maximize proteome coverage of laser-isolated tissue samples containing nanogram levels of proteins. We demonstrated that the deep spatial proteomics platform can quantify more than 5000 unique proteins from a small-sized human pancreatic tissue pixel (∼60,000 μm2) and differentiate unique protein abundance patterns in pancreas. Furthermore, the use of the microPOTS chip eliminated the requirement for advanced microfabrication capabilities and specialized nanoliter liquid handling equipment, making it more accessible to proteomic laboratories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

Monte Carlo phase space integration (MCPSI) is used to compute full dimensional and fully anharmonic, but classical, rovibrational partition functions for 22 small- and medium-sized molecules and radicals. Several of the species considered here feature multiple minima and low-frequency nonlocal motions, and efficiently sampling these systems is facilitated using curvilinear (stretch, bend, and torsion) coordinates. The curvilinear coordinate MCPSI method is demonstrated to be applicable to the treatment of fluxional species with complex rovibrational structures and as many as 21 fully coupled rovibrational degrees of freedom. Trends in the computed anharmonicity corrections are discussed. For many systems, rovibrational anharmonicities at elevated temperatures are shown to vary consistently with the number of degrees of freedom and with temperature once rovibrational coupling and torsional anharmonicity are accounted for. In conclusion, larger corrections are found for systems with complex vibrational structures, such as systems with multiple large-amplitude modes and/or multiple minima.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The z<1.2 optical luminosity function from a sample of ∼410,000 galaxies in BOÖtes

Using a sample of ∼410,000 galaxies to a depth of I{sub AB}=24 over 8.26 deg{sup 2} in the Boötes field (∼10 times larger than the z∼1 luminosity function (LF) studies in the prior literature), we have accurately measured the evolving B-band LF of red galaxies at z<1.2 and blue galaxies at z<1.0. In addition to the large sample size, we utilize photometry that accounts for the varying angular sizes of galaxies, photometric redshifts verified with spectroscopy, and absolute magnitudes that should have very small random and systematic errors. Our results are consistent with the migration of galaxies from the blue cloud to the red sequence as they cease to form stars and with downsizing in which more massive and luminous blue galaxies cease star formation earlier than fainter less massive ones. Comparing the observed fading of red galaxies with that expected from passive evolution alone, we find that the stellar mass contained within the red galaxy population has increased by a factor of ∼3.6 from z∼1.1 to z∼0.1. The bright end of the red galaxy LF fades with decreasing redshift, with the rate of fading increasing from ∼0.2 mag per unit redshift at z = 1.0 to ∼0.8 at z = 0.2. The overall decrease in luminosity implies that the stellar mass in individual highly luminous red galaxies increased by a factor of ∼2.2 from z = 1.1 to z = 0.1.

79 ASTRONOMY AND ASTROPHYSICS↗