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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Quantitative Mapping of Nanoscale Chemical Dynamics in Sub-sampled Operando (S)TEM Images Using Spatio-Temporal Analytics

One of the main limitations in the use of operando scanning transmission electron microscopes to study dynamic chemical processes is the effect of the electron beam on the kinetics of the reaction being observed. Here we demonstrate that a flexible Gaussian mixture model can be used to extract quantitative information directly from sub-sampled images, i.e.~images where not all the pixels in the image are illuminated with the beam. The use of this method is demonstrated for the charge/discharge cycle of a Li-battery, where the deposition and dissolution of Li at the anode can be accurately quantified for sub-sampling levels down to 1%. Performing operando imaging using a small fraction of the pixels means that the observations can significantly reduce the effect of the beam, automatically increase the imaging speed and decrease the total data transfer rate required. Such new software capabilities offer the potential to significantly widen the application of operando hardware approaches to study nanoscale dynamics in materials.

Stanfill, Bryan A.↗
DOE OSTI2014

Measurement of dijet cross-sections in pp collisions at 7 TeV centre-of-mass energy using the ATLAS detector

Double-differential dijet cross-sections measured in pp collisions at the LHC with a 7 TeV centre-of-mass energy are presented as functions of dijet mass and half the rapidity separation of the two highest-p T jets. These measurements are obtained using data corresponding to an integrated luminosity of 4.5 fb -1 , recorded by the ATLAS detector in 2011. The data are corrected for detector effects so that cross-sections are presented at the particle level. Cross-sections are measured up to 5TeV dijet mass using jets reconstructed with the anti- k t algorithm for values of the jet radius parameter of 0.4 and 0.6. The cross-sections are compared with next-to-leading-order perturbative QCD calculations by NLOJet++ corrected to account for non-perturbative effects. Comparisons with POWHEG predictions, using a next-to-leading-order matrix element calculation interfaced to a partonshower Monte Carlo simulation, are also shown. Electroweak effects are accounted for in both cases. The quantitative comparison of data and theoretical predictions obtained using various parameterizations of the parton distribution functions is performed using a frequentist method. In general, good agreement with data is observed for the NLOJet++ theoretical predictions when using the CT10, NNPDF2.1 and MSTW 2008 PDF sets. Disagreement is observed when using the ABM11 and HERAPDF1.5 PDF sets for some ranges of dijet mass and half the rapidity separation. An example setting a lower limit on the compositeness scale for a model of contact interactions is presented, showing that the unfolded results can be used to constrain contributions to dijet production beyond that predicted by the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A combined experimental and computational study of the mechanism of fructose dehydration to 5-hydroxymethylfurfural in dimethylsulfoxide using Amberlyst 70, PO 4 3- /niobic acid, or sulfuric acid catalysts

We report on a combined experimental and theoretical study of the acid catalyzed dehydration of d-fructose in dimethylsulfoxide (DMSO) using; Amberlyst 70, PO 4 3- /niobic acid, and sulfuric acid as catalysts. The reaction has been studied and intermediates characterized using; 13C, 1H, and 17O NMR, and high resolution electrospray ionization mass spectrometry (HR ESI–MS). High level G4MP2 theory calculations are used to understand the thermodynamic landscape for the reaction mechanism in DMSO. We have experimentally identified two key intermediates in the dehydration of fructose to form HMF that were also identified, using theory, as local minima on the potential surface for reaction. A third intermediate, a species capable of undergoing keto–enol tautomerism, was also experimentally detected. However, it was not possible to experimentally distinguish between the keto and the enol forms. These data with different catalysts are consistent with common intermediates along the reaction pathway from fructose to HMF in DMSO. The role of oxygen in producing acidic species in reactions carried out in DMSO in presence of air is also discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Modeling and simulation of CO 2 capture using semipermeable elastic microcapsules

Very high rates of CO2 absorption have been demonstrated using semipermeable microcapsules filled with environmentally benign sodium carbonate solutions (Vericella et al., Nature communications 6, 2015). However, such capsules have also exhibited several traits, including water loss/uptake, elastic swelling and buckling, and precipitation of solids, which make them more complicated to engineer as a carbon capture material. To address this, a mechanistic model for mass transfer and chemical reaction has been developed, which accounts for these behaviors, and can be used as a predictive tool to explore capsule performance under different CO2 capture scenarios. The model uses a modified film theory to describe CO2 and H2O mass transfer rates, a concentration based description of vapor-liquid-solid equilibrium inside the capsule, and an elastic description of the capsule shell. Model predictions compare favorably to literature data for precipitating carbonates, as well as recent data for microcapsule CO2 absorption. The model was used to assess practical issues of capsule water transfer during a temperature swing CO2 absorption/desorption cycle. Model predictions indicate that capsules filled with high weight percent, precipitating sodium carbonate solution could be significantly or completely dehydrated during CO2 absorption. Subsequent rehydration of lean capsules at elevated temperature showed strong sensitivity to both gas humidity, and capsule shell elasticity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Efficacy of a Solution-Based Approach for Making Sodalite Waste Forms for an Oxide Reduction Salt Utilized in the Reprocessing of Used Uranium Oxide Fuel

This paper describes various approaches for making sodalite with a LiCl-Li2O oxide reduction salt used to recover uranium from used oxide fuel. The approaches include sol-gel and solution-based synthesis processes. As-made products were mixed with 5 and 10 mass% of a Na2O-B2O3-SiO2 glass binder and these, along with product without a binder, were heated using either a cold-press-and-sinter method or hot uniaxial pressing. The results demonstrate the limitation of sodalite yield due to the fast intermediate reactions between Na+ and Cl- to form halite in solution and Li2O and SiO2 to form lithium silicates (e.g., Li2SiO3 or Li2Si2O5) in the calcined and sintered pellets. The results show that pellets can be made with high sodalite fractions (~92 mass%) and low porosities using a solution-based approach and this LiCl-Li2O salt.

electrochemical↗
DOE OSTI2018

Evaluation of microstructure stability at the interfaces of Al-6061 welds fabricated using ultrasonic additive manufacturing

Ultrasonic additive manufacturing (UAM) is a solid-state additive manufacturing process that uses fundamental principles of ultrasonic welding and sequential layering of tapes to fabricate complex three-dimensional (3-D) components. One of the factors limiting the use of this technology is the poor tensile strength along the z-axis. Recent work has demonstrated the improvement of the z-axis properties after post-processing treatments. The abnormally high stability of the grains at the interface during post-weld heat treatments is, however, not yet well understood. In this work we use multiscale characterization to understand the stability of the grains during post-weld heat treatments. Aluminum alloy (6061) builds, fabricated using ultrasonic additive manufacturing, were post-weld heat treated at 180, 330 and 580 °C. The grains close to the tape interfaces are stable during post-weld heat treatments at high temperatures (i.e., 580 °C). This is in contrast to rapid grain growth that takes place in the bulk. Transmission electron microscopy and atom-probe tomography display a significant enrichment of oxygen and magnesium near the stable interfaces. Based on the detailed characterization, two mechanisms are proposed and evaluated: nonequilibrium nano-dispersed oxides impeding the grain growth due to grain boundary pinning, or grain boundary segregation of magnesium and oxygen reducing the grain boundary energy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hong-Ou-Mandel interference with a coexisting clock using transceivers for synchronization over deployed fiber

Interference between independently generated photons is a key step towards distributing entanglement over long distances, but it requires synchronization between the distantly-located photon sources. Synchronizing the clocks of such photon sources using coexisting two-way classical optical communications over the same fiber that transports the quantum photonic signals is a promising approach for achieving photon-photon interference over long distances, enabling entanglement distribution for quantum networking using the deployed fiber infrastructure. Here, we demonstrate photon-photon interference by observing the Hong-Ou-Mandel dip between two distantly-located sources: a weak coherent-state source obtained by attenuating the output of a laser and a heralded single-photon source. We achieve a maximum dip visibility of 0.58 +/- 0.04 when the two sources are connected via 4.3 km of deployed fiber. Dip visibilities > 0.5 are nonclassical and a first step towards achieving teleportation over the deployed fiber infrastructure. In our experiment, the classical optical communication is achieved with - 21 dBm of optical signal launch power, which is used to synchronize the clocks in the two independent, distantly-located photon sources. The impact of spontaneous Raman scattering from the classical optical signals is mitigated by appropriate choice of the quantum- and classical-channel wavelengths. All equipment used in our experiment (the photon sources and the synchronization setup) is commercially available. Finally, our experiment represents a scalable approach to enabling practical quantum networking with commercial equipment and coexistence with classical communications in optical fiber.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

A Bayesian method for using simulator data to enhance human error probabilities assigned by existing HRA methods

In the past several years, several international organizations have begun to collect data on human performance in nuclear power plant simulators. The data collected provide a valuable opportunity to improve human reliability analysis (HRA), but these improvements will not be realized without implementation of Bayesian methods. Bayesian methods are widely used to incorporate sparse data into models in many parts of probabilistic risk assessment (PRA), but Bayesian methods have not been adopted by the HRA community. In this paper, we provide a Bayesian methodology to formally use simulator data to refine the human error probabilities (HEPs) assigned by existing HRA methods. We demonstrate the methodology with a case study, wherein we use simulator data from the Halden Reactor Project to update the probability assignments from the SPAR-H method. The case study demonstrates the ability to use performance data, even sparse data, to improve existing HRA methods. Furthermore, this paper also serves as a demonstration of the value of Bayesian methods to improve the technical basis of HRA.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

Low-Temperature Electrochemical Upgrading of Bio-oils Using Polymer Electrolyte Membranes

While bio-oil-derived fuels hold much promise as a replacement for petroleum, transformation of the highly oxygenated mixture has proven challenging. In particular, bio-oils are reactive and difficult to upgrade through catalytic pyrolysis. To reach a stabilized product capable of deep deoxygenation at elevated pressure and temperature, conversion or separation of reactive groups is required. This paper describes an electrochemical process for stabilization and upgrading of bio-oils prior to hydrotreating at high pressure and temperature. This electrolytic process uses a three-compartment cell designed to hydrogenate reactive carbonyl components while separating small acid molecules, such as acetic and formic acids, which act as catalysts for condensation reactions and consume hydrogen gas to produce low-value gases in hydrotreating. To avoid conductivity issues, electrodes are appended to anion- and cation-exchange membranes. The cell was tested using a mixed acetic acid and formic acid surrogate fed to the cathode compartment, where the decrease in the concentration followed the applied charge to the cell. Experiments performed using pine pyrolysis oil demonstrated a significant reduction in the total acid number (TAN), an increase in pH from 2.6 to over 4, and a modest reduction of the carbonyl concentration. Analysis showed the reduction in TAN was primarily due to removal of carboxylic compounds. Experiments observed a decrease in the reactive carbonyl (aldehydes and ketones) concentration that followed applied charge. The results with the newly devised reactor show promise for the electrochemical route for upgrading bio-oils, but significant improvements in TAN removal and carbonyl conversion are needed. Given the distributed nature of biomass, an electrochemical process paired with pyrolysis could be used to densify and stabilize an oil product near the source. The densified liquid could then be shipped to centralized refineries for final upgrading to fuel and/or chemical products.

Lister, Tedd↗
DOE OSTI2015

Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes

The architecture of a biological membrane hinges upon the fundamental fact that its properties are determined by more than the sum of its individual components. Studies on model membranes have shown the need to characterize in molecular detail how properties such as thickness, fluidity, and macroscopic bending rigidity are regulated by the interactions between individual molecules in a non-trivial fashion. Simulation-based approaches are invaluable to this purpose but are typically limited to short sampling times and model systems that are often smaller than the required properties. To alleviate both limitations, the use of coarse-grained (CG) models is nowadays an established computational strategy. We here present a new CG force field for cholesterol, which was developed by using measured properties of small molecules, and can be used in combination with our previously developed force field for phospholipids. The new model performs with precision comparable to atomistic force fields in predicting the properties of cholesterol-rich phospholipid bilayers, including area per lipid, bilayer thickness, tail order parameter, increase in bending rigidity, and propensity to form liquid-ordered domains in ternary mixtures. We suggest the use of this model to quantify the impact of cholesterol on macroscopic properties and on microscopic phenomena involving localization and trafficking of lipids and proteins on cellular membranes.

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

Fabrication of quantum dots in undoped Si/Si{sub 0.8}Ge{sub 0.2} heterostructures using a single metal-gate layer

Enhancement-mode Si/SiGe electron quantum dots have been pursued extensively by many groups for their potential in quantum computing. Most of the reported dot designs utilize multiple metal-gate layers and use Si/SiGe heterostructures with Ge concentration close to 30%. Here, we report the fabrication and low-temperature characterization of quantum dots in the Si/Si{sub 0.8}Ge{sub 0.2} heterostructures using only one metal-gate layer. We find that the threshold voltage of a channel narrower than 1 μm increases as the width decreases. The higher threshold can be attributed to the combination of quantum confinement and disorder. We also find that the lower Ge ratio used here leads to a narrower operational gate bias range. The higher threshold combined with the limited gate bias range constrains the device design of lithographic quantum dots. We incorporate such considerations in our device design and demonstrate a quantum dot that can be tuned from a single dot to a double dot. The device uses only a single metal-gate layer, greatly simplifying device design and fabrication.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Volume changes upon heating of aerosol particles from biomass burning using transmission electron microscopy

The responses of aerosol particles to heating are important for measurements of their chemical, physical, and optical properties, classification, and determination of origin. However, the thermal behavior of organic aerosol particles is largely unknown. We provide a method to analyze such thermal behavior through heating from room temperature to >600°C by using a heating holder within a transmission electron microscope (TEM). Here we describe in-situ shape and size changes and variations in the compositions of individual particles before and after heating. We use ambient samples from wildland and agricultural biomass fires in North America collected during the 2013 Biomass Burn Observation Project (BBOP). The results indicate that individual tar balls (TB; spherical organic material) from biomass burning retained, on average, up to 30% of their volume when heated to 600°C. Chemical analysis reveals that K and Na remain in the residues, whereas S and O were lost. In contrast to bulk sample measurements of carbonaceous particles using thermal/optical carbon analyzers, our single-particle results imply that many individual organic particles consist of multiple types of organic matter having different thermal stabilities. Beyond TBs, our results suggest that because of their thermal stability some organic particles may not be detectable by using aerosol mass spectrometry or thermal/optical carbon analyzers. This result can lead to an underestimate of the abundance of TBs and other organic particles, and therefore biomass burning may have more influence than currently recognized in regional and global climate models.

Adachi, Kouji↗
DOE OSTI2015

Quasar classification using color and variability

We conduct a pilot investigation to determine the optimal combination of color and variability information to identify quasars in current and future multi-epoch optical surveys. We use a Bayesian quasar selection algorithm to identify 35,820 type 1 quasar candidates in a 239 deg{sup 2} field of the Sloan Digital Sky Survey (SDSS) Stripe 82, using a combination of optical photometry and variability. Color analysis is performed on 5-band single- and multi-epoch SDSS optical photometry to a depth of r∼22.4. From these data, variability parameters are calculated by fitting the structure function of each object in each band with a power-law model using 10 to >100 observations over timescales from ∼1 day to ∼8 years. Selection was based on a training sample of 13,221 spectroscopically confirmed type-1 quasars, largely from the SDSS. Using variability alone, colors alone, and combining variability and colors we achieve 91%, 93%, and 97% quasar completeness and 98%, 98%, and 97% efficiency, respectively, with particular improvement in the selection of quasars at 2.7<z<3.5 where quasars and stars have similar optical colors. The 22,867 quasar candidates that are not spectroscopically confirmed reach a depth of i∼22.0; 21,876 (95.7%) are dimmer than coadded i-band magnitude of 19.9, the cutoff for spectroscopic follow-up for SDSS on Stripe 82. Brighter than 19.9, we find 5.7% more quasar candidates without confirming spectra in sky regions otherwise considered complete. The resulting quasar sample has sufficient purity (and statistically correctable incompleteness) to produce a luminosity function comparable to those determined by spectroscopic investigations. We discuss improvements that can be made to the process in preparation for performing similar photometric selection and science on data from post-SDSS sky surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Measurement of space charge effects in the MicroBooNE LArTPC using cosmic muons

Large liquid argon time projection chambers (LArTPCs), especially those operating near the surface, are susceptible to space charge effects. In the context of LArTPCs, the space charge effect is the build-up of slow-moving positive ions in the detector primarily due to ionization from cosmic rays, leading to a distortion of the electric field within the detector. This effect leads to a displacement in the reconstructed position of signal ionization electrons in LArTPC detectors ("spatial distortions"), as well as to variations in the amount of electron-ion recombination experienced by ionization throughout the volume of the TPC. We present techniques that can be used to measure and correct for space charge effects in large LArTPCs by making use of cosmic muons, including the use of track pairs to unambiguously pin down spatial distortions in three dimensions. Finally, the performance of these calibration techniques are studied using both Monte Carlo simulation and MicroBooNE data, utilizing a UV laser system as a means to estimate the systematic bias associated with the calibration methodology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Reproduction drives changes in space use and habitat selection in a highly adaptable invasive mammal

Abstract For ungulates, it is not well understood how the interaction between habitat and reproduction affects movement behavior, space use, and habitat selection. We used known parturition (farrowing) data to validate First Passage Time (FPT) movement analysis to identify wild pig (Sus scrofa) parturition events from data collected with GPS collars. We examined home range and habitat selection during three physiologically distinct time periods in the reproductive cycle: late-gestation; farrowing; and neonate-care period. Sows exhibited a behavioral change 1-2 days prior to farrowing, suggesting FPT analysis can reliably identify parturition events for wide-ranging species that have a focused birthing area. Home range was smallest during the farrowing period, likely reflective of nest building, parturition, and protection of neonates. Home range size during the neonate-care period was intermediate between the late-gestation and farrowing periods, indicative of offspring care that may restrict maternal movement. Across all periods, sows avoided developed areas that have sparse canopy and ground cover and are associated with human activities. During late-gestation, sows avoided pine forests that have an open understory and less vegetative cover. During late-gestation and neonate-care, sows selected bottomland hardwood forests, habitat associated with ample food, cover, and water. During farrowing and neonate-care periods, sows selected upland hardwood forests, habitat with high quality food and cover for neonates. The physiological requirements of reproduction drive female habitat selection and spatial scale of movement patterns associated with parturition. Our study contributes to delineation of the appropriate scale at which to analyze movement data to provide insight about where individuals chose to place their home range, how much space to use, and how they use resources on the landscape to maximize reproductive success and fitness.

Zoology↗
DOE OSTI2017

Modelling and validation of particle size distributions of supported nanoparticles using the pair distribution function technique

The particle size of supported catalysts is a key characteristic for determining structure–property relationships. It is a challenge to obtain this information accurately and in situ using crystallographic methods owing to the small size of such particles (<5 nm) and the fact that they are supported. In this work, the pair distribution function (PDF) technique was used to obtain the particle size distribution of supported Pt catalysts as they grow under typical synthesis conditions. The PDF of Pt nanoparticles grown on zeolite X was isolated and refined using two models: a monodisperse spherical model (single particle size) and a lognormal size distribution. The results were compared and validated using scanning transmission electron microscopy (STEM) results. Both models describe the same trends in average particle size with temperature, but the results of the number-weighted lognormal size distributions can also accurately describe the mean size and the width of the size distributions obtained from STEM. Since the PDF yields crystallite sizes, these results suggest that the grown Pt nanoparticles are monocrystalline. This work shows that refinement of the PDF of small supported monocrystalline nanoparticles can yield accurate mean particle sizes and distributions.

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

Quantifying Power Distribution System Resiliency Using Code-Based Metric

It is essential to improve the resiliency of power distribution systems (PDS) with the increase in extreme weather events, number of malicious threats and consumers’ need for higher reliability. Here, this paper provides a formal approach to evaluate the operational resiliency of PDS, and quantify the resiliency of a system using a code-based metric. A combination of steady state and dynamic simulation tools is used to determine the resiliency metric. Dynamic simulation tools help with analyzing impact of short-term events, which might affect operational resiliency in long term. A dynamic optimization algorithm for changing operating criteria to increase the sustainability of the most critical loads has been proposed. The proposed theoretical approach is validated using a simple power distribution system model and simulation results demonstrate the ability to quantify the resiliency using the proposed code-based metric. The time-dependent quantification of resiliency has been demonstrated on a test system of two connected CERTS microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗