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Results for “range decomposition”

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 OSTI2015

Bowtie filters for dedicated breast CT: Analysis of bowtie filter material selection

Purpose: For a given bowtie filter design, both the selection of material and the physical design control the energy fluence, and consequently the dose distribution, in the object. Using three previously described bowtie filter designs, the goal of this work is to demonstrate the effect that different materials have on the bowtie filter performance measures. Methods: Three bowtie filter designs that compensate for one or more aspects of the beam-modifying effects due to the differences in path length in a projection have been designed. The nature of the designs allows for their realization using a variety of materials. The designs were based on a phantom, 14 cm in diameter, composed of 40% fibroglandular and 60% adipose tissue. Bowtie design #1 is based on single material spectral matching and produces nearly uniform spectral shape for radiation incident upon the detector. Bowtie design #2 uses the idea of basis-material decomposition to produce the same spectral shape and intensity at the detector, using two different materials. With bowtie design #3, it is possible to eliminate the beam hardening effect in the reconstructed image by adjusting the bowtie filter thickness so that the effective attenuation coefficient for every ray is the same. Seven different materials were chosen to represent a range of chemical compositions and densities. After calculation of construction parameters for each bowtie filter design, a bowtie filter was created using each of these materials (assuming reasonable construction parameters were obtained), resulting in a total of 26 bowtie filters modeled analytically and in the PENELOPE Monte Carlo simulation environment. Using the analytical model of each bowtie filter, design profiles were obtained and energy fluence as a function of fan-angle was calculated. Projection images with and without each bowtie filter design were also generated using PENELOPE and reconstructed using FBP. Parameters such as dose distribution, noise uniformity, and scatter were investigated. Results: Analytical calculations with and without each bowtie filter show that some materials for a given design produce bowtie filters that are too large for implementation in breast CT scanners or too small to accurately manufacture. Results also demonstrate the ability to manipulate the energy fluence distribution (dynamic range) by using different materials, or different combinations of materials, for a given bowtie filter design. This feature is especially advantageous when using photon counting detector technology. Monte Carlo simulation results from PENELOPE show that all studied material choices for bowtie design #2 achieve nearly uniform dose distribution, noise uniformity index less than 5%, and nearly uniform scatter-to-primary ratio. These same features can also be obtained using certain materials with bowtie designs #1 and #3. Conclusions: With the three bowtie filter designs used in this work, the selection of material is an important design consideration. An appropriate material choice can improve image quality, dose uniformity, and dynamic range.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Core collapse supernova gravitational wave emission for progenitors of 9.6, 15, and 25 M ⊙

Here, we present gravitational wave emission predictions based on three core collapse supernova simulations corresponding to three different progenitor masses. The masses span a large range, between 9.6 and 25M ⊙ , are all initially nonrotating, and are of two metallicities: zero and solar. We compute both the temporal evolution of the gravitational wave strains for both the plus and the cross polarizations, as well as their spectral decomposition and characteristic strains. The temporal evolution of our zero metallicity 9.6M ⊙ progenitor model is distinct from the temporal evolution of our solar metallicity 15M ⊙ progenitor model and our zero metallicity 25M ⊙ progenitor model. In the former case, the high-frequency gravitational wave emission is largely confined to a brief time period ~75 ms after bounce, whereas in the latter two cases high-frequency emission does not commence until ~125 ms after bounce or later. The excitation mechanisms of the high-frequency emission in all three cases correspond to proto-neutron star convection and accretion onto the proto-neutron star from the convective gain layer above it, with the former playing the dominant role for most of the evolution. The low-frequency emission in all three models exhibits very similar behavior. At frequencies below ~250 Hz, gravitational waves are emitted by neutrino-driven convection and the standing accretion shock instability (SASI). This emission extends throughout the simulations when a gain region is present. In all three models, explosion is observed at ~125, ~500, and ~250 ms after bounce in the 9.6, 15, and 25M ⊙ progenitor models, respectively. At these times, the low-frequency gravitational wave emission is joined by very low-frequency emission, below ~10 Hz. These very low-frequency episodes are the result of explosion and begin at the above designated explosion times in each of our models. Our characteristic strains tell us that, in principle, all three gravitational wave signals would be detectable by current-generation detectors for a supernova at a distance of 10 kpc. However, our 9.6M ⊙ progenitor model is a significantly weaker source of gravitational waves, with strain amplitudes approximately 5–10 times less than in our other two models. The characteristic strain for this model tells us that such a supernova would be detectable only within a much more narrow frequency range around the maximum sensitivity of today’s detectors. Finally, in our 9.6M ⊙ progenitor model, we see very high-frequency gravitational radiation, extending up to ~2000 Hz. This feature results from the interaction of shock- and deleptonization-induced convection with perturbations introduced in the progenitor by nuclear burning during core collapse. While unique to the 9.6M ⊙ progenitor model analyzed here, this very high-frequency emission may, in fact, be a generic feature of the predictions for the gravitational wave emission from all core collapse supernova models when simulations are performed with three-dimensional progenitors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Plant-Soil Relationships Influence Observed Trends Between Manganese and Carbon Across Biomes

Manganese (Mn) is an essential plant micronutrient that plays a critical role in the litter decomposition by oxidizing and degrading complex organic molecules. Previous studies report a negative correlation between Mn concentrations and carbon (C) storage in organic horizons and suggest that high Mn concentrations in leaf litter reduce soil C storage in forest ecosystems, presumably by stimulating the oxidation of lignin by fungal enzymes. Yet, the relationship between Mn and C in the litter layer and organic soil remains poorly understood and restricted to a few biomes, hampering our ability to improve mechanistic understanding of soil C accumulation. Here, to examine plant-soil interactions that underlie observed relationships between Mn and C across a wide range of biomes, we extracted biogeochemical data reported for plants and soils from the National Ecological Observatory Network (NEON) database. We found that increased C and nitrogen (N) storage in organic horizons were associated with declines in Mn concentrations across diverse ecosystems at the continental scale, and this relationship was associated with the degree of organic matter decomposition (i.e., O i , O e , and O a ). Carbon and N stocks were more strongly correlated with Mn than with climatic variables (i.e., temperature and precipitation). Foliar Mn was strongly correlated with foliar lignin, and both these parameters increased with a decrease in soil pH, indicating links between soil pH, foliar chemistry, and litter decomposability. Our observations suggest that increased Mn bioavailability and accumulation in foliage under moderately acidic soil conditions support fungal decomposition of lignin-rich litter and contributes to lower soil C stocks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Carbonated hydroxyapatite starting from calcite and different orthophosphates under moderate hydrothermal conditions: Synthesis and surface reactivity in simulated body fluid

Highlights: • Carbonated apatite (CAP) could be easily obtained from CaCO{sub 3} and orthophosphates. • Highest CaCO{sub 3} dissolution and apatitic carbonate content were obtained with H{sub 3}PO{sub 4}. • A-B-type CAP was formed. • The synthesized CAP was thermally stable up to 1000 °C. • This CAP showed high biomineralization activity before and after thermal treatment. - Abstract: The one-step synthesis of carbonated hydroxyapatite (CAP) using calcite and different orthophosphates was investigated in a closed batch reactor. Only orthophosphoric acid could lead to the complete decomposition of calcite particles, when the reaction temperature was set at 80 °C. On the other hand, the reaction time and the dilution of the initial calcite suspension had no significant influence on the formation of the solid products. CAP was formed as the main crystalline calcium phosphate with the carbonate content in the range of 4.2–4.6 wt.%. The thermal decarbonation of the synthesized CAP started at 750 °C but it was only significant at 1000 °C under air atmosphere. This thermal decarbonation was total at 1200 °C or above. All CAP samples and products following thermal treatments were found bioactive in the test using simulated body fluid (SBF) solution.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Large deformation and gas retention during cookoff of a plastic bonded explosive (PBX 9407)

Here, we have used several configurations of the Sandia Instrumented Thermal Ignition (SITI) experiment to develop a pressure-dependent, four-step ignition model for a plastic bonded explosive (PBX 9407) consisting of 94 wt.% RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), and a 6 wt.% VCTFE binder (vinyl chloride/chlorotrifluoroethylene copolymer). The four steps include desorption of water, decomposition of RDX to form equilibrium products, pressure-dependent decomposition of RDX forming equilibrium products, and decomposition of the binder to form hydrogen chloride and a nonvolatile residue (NVR). We address drying, binder decomposition, and decomposition of the RDX component from the pristine state through the melt and into ignition. We used Latin Hypercube Sampling (LHS) of the parameters to determine the sensitivity of the model to variation in the parameters. We also successfully validated the model using one-dimensional time-to-explosion (ODTX and P-ODTX) data from a different laboratory. Our SITI test matrix included 1) different densities ranging from 0.7 to 1.63 g/cm 3 , 2) free gas volumes ranging from 1.2 to 38 cm 3 , and 3) boundary temperatures ranging from 170 to 190 °C. We measured internal temperatures using embedded thermocouples at various radial locations as well as pressure using tubing that was connected from the free gas volume (ullage) to a pressure gauge. We also measured gas flow from our vented experiments. A borescope was included to obtain in situ video during some SITI experiments. We observed significant changes in the explosive volume prior to ignition. Our model, in conjunction with data observations, imply that internal accumulation of decomposition gases in high density PBX 9407 (90% of the theoretical maximum density) can contribute to significant strain whether or not the experiment is vented or sealed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Hydrogen carriers: Production, transmission, decomposition, and storage

Recognizing the potential role of liquid hydrogen carriers in overcoming the inherent limitations in transporting and storing gaseous and liquid hydrogen, a complete production and use scenario is postulated and analyzed for perspective one-way and two-way carriers. The carriers, methanol, ammonia and toluene/MCH (methylcyclohexane), are produced at commercially viable scales in a central location, transmitted by rail or pipelines for 2000 miles, and decomposed near city gates to generate fuel-cell quality hydrogen for distribution to refueling stations. In terms of the levelized cost of H 2 distributed to the stations, methanol is less expensive to produce (1.22 dollars per kg-H 2 ) than MCH (1.35 dollars per kg-H 2 ) or ammonia (2.20 dollars per kg-H 2 ). Levelized train transmission cost is smaller for methanol (0.63 dollars per kg-H 2 ) than ammonia (1.29 dollars per kg-H 2 ) or toluene/MCH system (2.07 dollars per kg-H 2 ). Levelized decomposition cost is smaller for ammonia (0.30-1.06 dollars per kg-H 2 ) than MCH (0.54-1.22 dollars per kg-H 2 ) or methanol (0.43-1.12 dollars per kg-H 2 ). Over the complete range of demand investigated, 10-350 tpd-H 2 , the levelized cost of H2 distributed to stations is aligned as methanol « ammonia ~ MCH. With pipelines at much larger scale, 6000 tpd-H 2 , the levelized cost decreases by ~1 dollar per kg-H 2 for ammonia and MCH and much less for methanol. Methanol is a particularly attractive low-risk carrier in the transition phase with lower than 50-tpd H 2 demand.

08 HYDROGEN↗
DOE OSTI2018

Lithiation of Magnetite (Fe 3 O 4 ): Analysis Using Isothermal Microcalorimetry and Operando X-ray Absorption Spectroscopy

Conversion electrodes, such as magnetite (Fe 3 O 4 ), offer high theoretical capacities (>900 mAh/g) because of multiple electron transfer per metal center. Capacity retention for conversion electrodes has been a challenge in part because of the formation of an insulating surface electrolyte interphase (SEI). This paper provides the first detailed analysis of the lithiation of Fe 3 O 4 using isothermal microcalorimetry (IMC). The measured heat flow was compared with heat contributions predicted from heats of formation for the Faradaic reaction, cell polarization, and entropic contributions. The total measured energy output of the cell (7260 J/g Fe 3 O 4 ) exceeded the heat of reaction predicted for full lithiation of Fe 3 O 4 (5508 J/g). During initial lithiation (3.0–0.86 V), the heat flow was successfully modeled using polarization and entropic contributions. Heat flow at lower voltage (0.86–0.03 V) exceeded the predicted values for iron oxide reduction, consistent with heat generation attributable to electrolyte decomposition and surface electrolyte interphase (SEI). Operando X-ray absorption spectroscopy (XAS) indicated that the oxidation state of the Fe centers deviated from predicted values beginning at ~0.86 V, supportive of SEI onset in this voltage range. Finally and thus, these combined results from electrochemistry, IMC, and XAS indicate parasitic reactions consistent with SEI formation at a moderate voltage and illustrate an approach for deconvoluting Faradaic and non-Faradaic contributions to heat, which should be broadly applicable to the study of energy-storage materials and systems.

25 ENERGY STORAGE↗
DOE OSTI2013

Thermal Pretreatment of Wood for Co-gasification/co-firing of Biomass and Coal

Utilization of biomass as a co-feed in coal and biomass co-firing and co-gasification requires size reduction of the biomass. Reducing biomass to below 0.2 mm without pretreatment is difficult and costly because biomass is fibrous and compressible. Torrefaction is a promising thermal pretreatment process and has the advantages of increasing energy density, improving grindability, producing fuels with more homogenous compositions and hydrophobic behavior. Temperature is the most important factor for the torrefaction process. Biomass grindability is related to cell wall structure, thickness and composition. Thermal treatment such as torrefaction can cause chemical changes that significantly affect the strength of biomass. The objectives of this study are to understand the mechanism by which torrefaction improves the grindability of biomass and discuss suitable temperatures for thermal pretreatment for co-gasification/co-firing of biomass and coal. Wild cherry wood was selected as the model for this study. Samples were prepared by sawing a single tangential section from the heartwood and cutting it into eleven pieces. The samples were consecutively heated at 220, 260, 300, 350, 450 and 550⁰C for 0.5 hr under flowing nitrogen in a tube furnace. Untreated and treated samples were characterized for physical properties (color, dimensions and weight), microstructural changes by SEM, and cell wall composition changes and thermal behaviors by TGA and DSC. The morphology of the wood remained intact through the treatment range but the cell walls were thinner. Thermal treatments were observed to decompose the cell wall components. Hemicellulose decomposed over the range of ~200 to 300⁰C and resulted in weakening of the cell walls and subsequently improved grindability. Furthermore, wood samples treated above 300⁰C lost more than 39% in mass. Therefore, thermal pretreatment above the hemicelluloses decomposition temperature but below 300⁰C is probably sufficient to improve grindability and retain energy value.

09 BIOMASS FUELS↗
NASA NTRS1993

Nonlinear evolution of the first mode supersonic oblique waves in compressible boundary layers. Part 1: Heated/cooled walls

The nonlinear stability of an oblique mode propagating in a two-dimensional compressible boundary layer is considered under the long wave-length approximation. The growth rate of the wave is assumed to be small so that the concept of unsteady nonlinear critical layers can be used. It is shown that the spatial/temporal evolution of the mode is governed by a pair of coupled unsteady nonlinear equations for the disturbance vorticity and density. Expressions for the linear growth rate show clearly the effects of wall heating and cooling and in particular how heating destabilizes the boundary layer for these long wavelength inviscid modes at O(1) Mach numbers. A generalized expression for the linear growth rate is obtained and is shown to compare very well for a range of frequencies and wave-angles at moderate Mach numbers with full numerical solutions of the linear stability problem. The numerical solution of the nonlinear unsteady critical layer problem using a novel method based on Fourier decomposition and Chebychev collocation is discussed and some results are presented.

Gajjar, J. S. B.↗
DOE OSTI2022

Studying Performance Portability of LAMMPS across Diverse GPU-based Platforms

The molecular dynamics simulation software, LAMMPS, utilizes the Kokkos acceleration library to port computation to a diverse set of architectures including those based on GPU accelerators. In addition to Kokkos, LAMMPS contains a vast code base that leverages the CUDA application programming interface using library functions such as cuFFT, CUDA’s fast-fourier transform (FFT) library, and, more recently, also support for AMD’s Heterogeneous Interface for Portability (HIP) that is rapidly growing. While preparing LAMMPS tests for the AMD GPU-based test system precursors to Frontier, we investigated several strategies for accelerating LAMMPS on AMD GPUs, using the AMD Instinct MI100 and MI250X. In this work, we integrated the HIP FFT library, hipFFT, into the particle-particle particle-mesh (PPPM) long-range solver, which allowed the porting of PPPM calculations to the GPUs. Kokkos behavior on the MI100 and MI250X was also investigated through the package kokkos command of LAMMPS, targeting com- munication, memory usage, and particle grid decomposition. The Tersoff, Reax, Lennard-Jones (LJ), EAM, Granular, and PPPM potentials were investigated in this effort, and results from these experiments are provided. The selected potentials were run on Spock (AMD Instinct MI100), Crusher (AMD Instinct MI250X), AFW HPC11 (NVIDIA A100) and Summit (NVIDIA V100), for comparison. Operational roofline models were constructed and analyzed for the Tersoff, Reax, and Lennard-Jones potentials on Crusher and Summit.

Hagerty, Nick↗
DOE OSTI2014

Tissue decomposition from dual energy CT data for MC based dose calculation in particle therapy

Purpose: The authors describe a novel method of predicting mass density and elemental mass fractions of tissues from dual energy CT (DECT) data for Monte Carlo (MC) based dose planning. Methods: The relative electron density ϱ{sub e} and effective atomic number Z{sub eff} are calculated for 71 tabulated tissue compositions. For MC simulations, the mass density is derived via one linear fit in the ϱ{sub e} that covers the entire range of tissue compositions (except lung tissue). Elemental mass fractions are predicted from the ϱ{sub e} and the Z{sub eff} in combination. Since particle therapy dose planning and verification is especially sensitive to accurate material assignment, differences to the ground truth are further analyzed for mass density, I-value predictions, and stopping power ratios (SPR) for ions. Dose studies with monoenergetic proton and carbon ions in 12 tissues which showed the largest differences of single energy CT (SECT) to DECT are presented with respect to range uncertainties. The standard approach (SECT) and the new DECT approach are compared to reference Bragg peak positions. Results: Mean deviations to ground truth in mass density predictions could be reduced for soft tissue from (0.5±0.6)% (SECT) to (0.2±0.2)% with the DECT method. Maximum SPR deviations could be reduced significantly for soft tissue from 3.1% (SECT) to 0.7% (DECT) and for bone tissue from 0.8% to 0.1%. MeanI-value deviations could be reduced for soft tissue from (1.1±1.4%, SECT) to (0.4±0.3%) with the presented method. Predictions of elemental composition were improved for every element. Mean and maximum deviations from ground truth of all elemental mass fractions could be reduced by at least a half with DECT compared to SECT (except soft tissue hydrogen and nitrogen where the reduction was slightly smaller). The carbon and oxygen mass fraction predictions profit especially from the DECT information. Dose studies showed that most of the 12 selected tissues would profit significantly (up to 2.2%) from DECT material decomposition with no noise present. The ϱ{sub e} associated with an absolute noise of ±0.01 and Z{sub eff} associated with an absolute noise of ±0.2 resulted in ±10% standard variation in the carbon and oxygen mass fraction prediction. Conclusions: Accurate stopping power prediction is mainly determined by the correct mass density prediction. Theoretical improvements in range predictions with DECT data in the order of 0.1%–2.1% were observed. Further work is needed to quantify the potential improvements from DECT compared to SECT in measured image data associated with artifacts and noise.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Respiratory-Induced Prostate Motion Using Wavelet Decomposition of the Real-Time Electromagnetic Tracking Signal

Purpose: The objective of this work is to characterize and quantify the impact of respiratory-induced prostate motion. Methods and Materials: Real-time intrafraction motion is observed with the Calypso 4-dimensional nonradioactive electromagnetic tracking system (Calypso Medical Technologies, Inc. Seattle, Washington). We report the results from a total of 1024 fractions from 31 prostate cancer patients. Wavelet transform was used to decompose the signal to extract and isolate the respiratory-induced prostate motion from the total prostate displacement. Results: Our results show that the average respiratory motion larger than 0.5 mm can be observed in 68% of the fractions. Fewer than 1% of the patients showed average respiratory motion of less than 0.2 mm, whereas 99% of the patients showed average respiratory-induced motion ranging between 0.2 and 2 mm. The maximum respiratory range of motion of 3 mm or greater was seen in only 25% of the fractions. In addition, about 2% patients showed anxiety, indicated by a breathing frequency above 24 times per minute. Conclusions: Prostate motion is influenced by respiration in most fractions. Real-time intrafraction data are sensitive enough to measure the impact of respiration by use of wavelet decomposition methods. Although the average respiratory amplitude observed in this study is small, this technique provides a tool that can be useful if one moves to smaller treatment margins (≤5 mm). This also opens ups the possibility of being able to develop patient specific margins, knowing that prostate motion is not unpredictable.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Structural insights into the thermal decomposition sequence of barium tetrahydrogenorthotellurate(VI), Ba[H{sub 4}TeO{sub 6}]

The compounds Ba[H{sub 4}TeO{sub 6}] (I), Ba[H{sub 2}TeO{sub 5}] (II), Ba[Te{sub 2}O{sub 6}(OH){sub 2}] (III) and Ba[TeO{sub 4}] (IV) were prepared by application of a diffusion method (I), under hydrothermal conditions (II and III) and from solid state reactions (IV), respectively. Structure analysis on the basis of single crystal X-ray diffraction data revealed novel structure types for (I), (II) and (III) and isotypism of (IV) with PrSbO{sub 4} and LaSbO{sub 4}. Common feature of the four oxotellurate(VI) structures are [TeO{sub 6}] octahedra. Whereas in the crystal structure of (I) the octahedral units are isolated, they are condensed into chains via corner-sharing in (II) and via edge-sharing in (III) and (IV). The coordination numbers of the barium cations in the four structures range from seven to ten. Although hydrogen atom positions could not be located for the structures of (I) and (II), short interpolyhedral O···O contacts are evident for strong hydrogen bonding. The temperature behaviour of (I), (II) and (IV) was monitored by simultaneous thermal analysis (STA) measurements and in situ powder X-ray diffraction, revealing the decomposition sequence Ba[H{sub 4}TeO{sub 6}] → Ba[H{sub 2}TeO{sub 5}] → Ba[TeO{sub 4}]→ Ba[TeO{sub 3}] upon heating to temperatures up to 900 °C. - Graphical abstract: The crystal structures of the four oxotellurates(VI) were determined from single crystal data. The thermal decomposition of Ba[H{sub 4}TeO{sub 6}], monitored by temperature-dependent X-ray powder diffraction and simultaneous thermal analysis measurements, involves two condensation reactions according to Ba[H{sub 4}TeO{sub 6}]→Ba[H{sub 2}TeO{sub 5}]+H{sub 2}O(↑)→Ba[TeO{sub 4}]+ H{sub 2}O(↑). Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Status of the experimental studies on DVMP and transversity GPDs

The cross section of the exclusive $\pi^0$ and $\eta$ electroproduction reaction $ep\to e^\prime p^\prime \pi^0/\eta$ was measured at Jefferson Lab with a 5.75-GeV electron beam and the CLAS detector. Differential cross sections $d^4\sigma/dtdQ^2dx_Bd\phi$ and structure functions $\sigma_U = \sigma_T+\epsilon\sigma_L, \sigma_{TT}$ and $\sigma_{LT}$, as functions of $t$ were obtained over a wide range of $Q^2$ and $x_B$. At low $t$, both $\pi^0$ and $\eta$ are described reasonably well by Generalized Parton Distributions (GPDs) in which chiral-odd transversity GPDs are dominant. Generalized form factors of the transversity GPDs $\langle H_T \rangle^{\pi,\eta}$ and $\langle \bar{E}_T \rangle^{\pi,\eta}$ were directly extracted from the experimental observables. The combined $\pi^0$ and $\eta$ data opens the way for the flavor decomposition of the transversity GPDs. The first ever demonstration of this decomposition was done for the transversity GPDs $H_T$ and $\bar E_T$. GPD $\bar E_T$ is connected with the density of the polarized quarks in an unpolarized nucleon in the impact parameter space. The spin density of polarized $u$ and $d$-quarks was evaluated for different values of Feynman $x$ from the GPD model tuned to described the experimental data.

Kubarovsky, Valery↗
DOE OSTI2017

A geostatistics-informed hierarchical sensitivity analysis method for complex groundwater flow and transport modeling

Sensitivity analysis is an important tool for development and improvement of mathematical models, especially for complex systems with a high dimension of spatially correlated parameters. Variance-based global sensitivity analysis has gained popularity because it can quantify the relative contribution of uncertainty from different sources. However, its computational cost increases dramatically with the complexity of the considered model and the dimension of model parameters. As such, in this study, we developed a new sensitivity analysis method that integrates the concept of variance-based method with a hierarchical uncertainty quantification framework. Different uncertain inputs are grouped and organized into a multilayer framework based on their characteristics and dependency relationships to reduce the dimensionality of the sensitivity analysis. A set of new sensitivity indices are defined for the grouped inputs using the variance decomposition method. Using this methodology, we identified the most important uncertainty source for a dynamic groundwater flow and solute transport model at the Department of Energy (DOE) Hanford site. The results indicate that boundary conditions and permeability field contribute the most uncertainty to the simulated head field and tracer plume, respectively. The relative contribution from each source varied spatially and temporally. By using a geostatistical approach to reduce the number of realizations needed for the sensitivity analysis, the computational cost of implementing the developed method was reduced to a practically manageable level. The developed sensitivity analysis method is generally applicable to a wide range of hydrologic and environmental problems that deal with high-dimensional spatially distributed input variables.

58 GEOSCIENCES↗
DOE OSTI2017

Rare earth element extraction from pretreated bastnäsite in supercritical carbon dioxide

Rare earth elements are a critical component in many clean energy technologies. Extraction of individual rare earth elements from natural ores or recycled material is challenging due to the very similar chemical properties across the lanthanide series. Supercritical carbon dioxide has emerged in recent years as a possible extraction medium for rare earth elements, due to its tunability and selectivity as a solvent. In this study, rare earth elements were recovered from bastnäsite concentrate using supercritical carbon dioxide extraction with nitric acid/tributyl phosphate adducts. Two bastnäsite pretreatment methods were used to render the rare earth elements amenable to recovery: 1) dry roasting of the source material at 730 °C for 3 hours, and 2) decomposition with 50% sodium hydroxide solution at 150 °C for 4 hours. These pretreated powder samples were extracted in supercritical carbon dioxide at 34 MPa and 65 °C, with kinetic samples obtained at 15-30 minute intervals. A range of tributyl phosphate/nitric acid adduct compositions (from 2 mol/L H + to 6 mol/L H + ) were used in order to determine the effect of adduct composition on recovery rate. The results showed the fastest extraction with an adduct containing approximately 4 M HNO 3 . Adducts with higher acidity showed reduced extraction of cerium, praseodymium, and neodymium. This could be due to the formation of aqueous droplets which dissolve rare earth elements and create an equilibrium limitation, or due to competition between the rare earth nitrates and nitric acid for coordination with tributyl phosphate. Extraction with various adduct concentrations in supercritical CO 2 showed the expected increase in reaction rate with increased adduct concentration. For the 4 mol/L H + adduct at 5.0 mol% adduct concentration, roasted bastnäsite recoveries were 72% for La, 96% for Ce, 88% for Pr, and 90% for Nd after 120 minutes. For 4 mol/L H + adduct at 5.1 mol% adduct concentration, NaOH digested bastnäsite recoveries were 93% for La, 100% for Ce, 99% for Pr, and 101% for Nd after 90 minutes. In conclusion, though further research is needed, these results are a key step in demonstrating applicability of supercritical extraction to rare earth element ores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Early Stage Anodic Instability of Glassy Carbon Electrodes in Propylene Carbonate Solvent Containing Lithium Hexafluorophosphate

In this paper, irreversible changes to the morphology of glassy carbon (GC) electrodes at potentials between 3.5 and 4.5 V vs Li/Li + in propylene carbonate (PC) solvent containing lithium hexafluorophosphate (LiPF 6 ) are reported. Analysis of cyclic voltammetry (CV) experiments in the range of 3.0 to 6.0 V shows that the capacitance of the electrochemical double -layer increased irreversibly beginning at potentials as low as 3.5 V. These changes resulted from nonfaradaic interactions, and were not due to oxidative electrochemical decomposition of the electrode and electrolyte, anion intercalation, nor caused by the presence of water, a common impurity in organic electrolyte solutions. Atomic force microscopy (AFM) images revealed that increasing the potential of a bare GC surface from 3.0 to 4.5 V resulted in a 6X increase in roughness, in good agreement with the changes in double -layer capacitance. Treating the GC surface via exposure to trichloromethylsilane vapors resulted in a stable double -layer capacitance between 3.0 and 4.5 V, and this treatment also correlated with less roughening. Lastly, these results inform future efforts aimed at controlling surface composition and morphology of carbon electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Method to Extract System-Independent Material Properties From Dual-Energy X-Ray CT

In 2016, we published a method for processing dual-energy computed tomography (DECT) data called system-independent rho-e/Z-e (ρ e /Z e ) or SIRZ. Using data from multiple DECT systems and spectra, SIRZ estimated the electron density ρ e and effective atomic number Z e (based on published X-ray cross sections), for a set of known specimens. However, the decomposition process required complex spectral modeling of the DECT system, which made SIRZ difficult to implement and automate. This paper describes the subsequent work on “SIRZ-2” to simplify the spectral modeling, automate the process, and improve its range and versatility. The SIRZ-2 basis functions are more accurate for the X-ray energy range (<;200 keV) and materials that are common to DECT applications in security and nondestructive characterization. To evaluate the SIRZ-2 performance, eight well-characterized specimens (with Z e of 6-20) were scanned with multiple spectral pairs (up to 200 keV) on seven different DECT systems, including a commercial airport luggage scanner. For these varied tests, the average SIRZ-2 relative errors for ρ e estimates were four times lower (0.7% compared to 3.0% for SIRZ), while average Z e relative errors were comparably low for both methods (<;1.5%). Average precision errors were also low (<;2.3% for both). SIRZ-2 produces accurate, repeatable, and system-independent material property estimates of (ρ e , Z e ) that can be directly compared across DECT systems and over time.

42 ENGINEERING↗