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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of the shape on the spin state and exchange in quantum dots. Feynman path integral analysis

The ab initio computer simulation of the mixed quantum states of 1–5-nm model ellipsoid quantum dots with “soft” walls containing two and three quantum-indistinguishable nonrelativistic electrons has been performed by the path integral method. The calculation has been carried out beyond the single-electron and mean-field approximations with the fundamentally exact inclusion of Coulomb and exchange correlations of all orders and the spin variable. Distributions over the eigenfunctions of the spin-squared operator, as well as the equilibrium spin numbers, have been obtained depending on the shape of a quantum dot and the temperature. The complete set of basis functions symmetrized in permutations according to the spin of the system has been obtained by application of the Young symmetry operators. The dependence of the energy on the shape of the quantum dot corresponds to the negative sign of the surface tension at its boundary. The calculation indicates that the spin magnetic susceptibility in the system of two electrons decreases strongly for spherical quantum dots (“pairing” of spins) and the temperature dependences have a pronounced maximum whose position depends on the shape of the quantum dot. For three electrons in an oblate quantum dot, the inversion of the energy levels of spin states is observed and affects the spin magnetic susceptibility. The results indicate a strong dependence of the energy of collective spin states of electrons on the detailed inclusion of exchange and Coulomb spatial correlations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Commercially Scalable Process to Fabricate Porous Silicon

Navitas Advanced Solutions Group proposes a novel, commercially scalable approach to supply microporous silicon (μpSi) to lithium ion battery manufacturers. If successful, this project will result in a significant reduction in the cost and environmental impact of high capacity anodes that are needed to meet the EV Everywhere battery goals. Silicon nanocomposite materials have been identified as a viable anode technology for EV batteries. Presently, high capacity silicon-based anodes rely either on materials that are expensive (e. g., silane or nano-silicon powder) or on processes that are limited by low yield methods (e.g., chemical vapor deposition). Microporous silicon potentially avoids these limitations and is attracting increasing attention as a lower cost alternative for the manufacture of high capacity silicon-based anodes. Microporous silicon suitable for EV batteries is not currently available as a commodity material. Microporous silicon can be produced at lab scale through a metal catalyzed hydrofluoric acid etching process. However, this process is expensive and hazardous. Our proposed production route will facilitate the availability of μpSi to lithium ion battery producers and developers at a scale and cost able to support EV battery production. Under the Vehicle Technologies FOA AOI 4 seeks Advances in Existing and Next-Generation Battery Material Manufacturing to reduce the cost of EV batteries. The EV Everywhere initiative establishes a goal of $100/kWh system level cost for an EV battery. This cost target can be met with moderate risk through pairing silicon-based high capacity anodes with lithium metal-rich nickel manganese cobalt oxide 'LMR-NMC' cathodes. For this set of assumptions, the silicon anode active material cost would need to be <$25/kg. The Navitas µpSi powder manufacturing process will reach this target through a combination of low-cost commodity raw materials and reactants with scalable and low environmental impact processes. Processing will involve mechanical milling and thermal reduction operations that are in wide application at industrial scale. The goal of this program is to reach most or all of the MRL 6 criteria in a pilot scale demonstration for the manufacturing of porous silicon powder, while minimizing raw material added cost and limiting hazardous and environmental impact and using scalable industrial processing (i.e. mechanical milling, thermal reduction). The Navitas μpSi fabrication process represents a novel approach to reduce the cost of silicon anode material manufacturing. This process has been shown to be more efficient (higher yield) and economical on scaling up than conventional metal-assisted etching. The process significantly reduces the cost on $/mAh basis versus existing anode materials. The μpSi powders can be modified to form nanocomposite structures through blending with graphite or coating with carbon or a metal oxide to decrease initial capacity loss (ICL) and improve cell cycle life, a key barrier to adoption of silicon anodes into EV batteries. The impact of this technology will be driven by the projected rate of EV adoption and market share. By reducing battery cost, the proposed technology will stimulate EV adoption rate. Assuming this technology enables capturing an additional 6% of the present PHEV + EV market the reduction in petroleum consumption would be 90,000 gallons of gasoline per day, or 1.6M barrels per year. The carbon emissions from a gallon of gasoline = 2.4 kg/gallon. Thus, if the proposed technology was incorporated into just 0.1% of all new vehicles produced and if all the electricity to power those electric-drive vehicles was produced from clean, renewable sources such as wind and solar, it would result in 15K metric tons/yr reduction of CO2 emissions.

25 ENERGY STORAGE↗
DOE OSTI2020

Technical Gaps in Hanford High-Level Waste Solids Settling Behavior and Settling Time Evaluation for Direct Feed High-Level Waste (DFHLW) Operations

Settling of high-level waste (HLW) solids in process vessels is a key conceptual process step in providing HLW feed directly to the Hanford Waste Treatment and Immobilization Plant (WTP) HLW Vitrification Facility. Direct Feed High-Level Waste (DFHLW) is a potential approach to initiating HLW vitrification prior to completing of the WTP Pretreatment Facility. Settling would be used with subsequent supernatant decant to concentrate HLW feed. To support planning for DFHLW, Washington River Protection Solutions (WRPS) requested support from the Pacific Northwest National Laboratory to evaluate the current data set available to predict the time needed for HLW solids to settle, to identify gaps in the understanding and predictive capability of HLW solids waste settling times, and to provide scoping estimates of the potential settling time. Eight technical gaps were identified for predicting settling times and characteristics of the formed sediment layers including: Gap 1: In-Tank Settling Rates Faster than Settling of Laboratory Samples, Gap 2: Effect of Sludge Leaching/Washing on Predicted Settling Times, Gap 3: Predicting Waste Settling from Waste Chemistry (Waste Type), Gap 4: Predicting Waste Settling from Particle Size and Density Distributions (PSDDs), Gap 5: Insufficient Laboratory and In-Tank Settling Data to Represent Hanford Waste, Gap 6: Methods for Real-Time, In-Tank Tracking of Settling, Gap 7: Prediction of Sediment Erosion Resistance as a Function of Settling Time, and Gap 8: Prediction of Sediment Solids Content as a Function of Settling Time. In addition to the data gaps, an overarching observation of the settling rate and settled layer data is the significant variation in behavior. At similar solids concentrations, settling rates can vary by as much as 3 orders of magnitude depending on the source waste tank, and significantly different settling rates are noted between laboratory and in situ tests for the same waste tank. The range of average solids concentration in existing HLW sediment, which may have been quiescent for decades, can vary from less than 7 wt% to greater than 74 wt% solids. The shear strengths (or yield stresses) measured on laboratory samples range from less than 27 Pa to greater than 6400 Pa. These variations can challenge process planning for the application of a settle/decant process for DFHLW. This report describes the significance of the gaps to the settle/decant process and presents uncertainties by way of examples. Potential technical approaches for resolving these gaps are described and the estimated difficulty in resolving these gaps is evaluated. Based on the significance of the gap and the difficulty of resolution, recommendations are made to address specific gaps. Scoping estimates of the potential settling times for DFHLW solids have been made based on the existing data set with its associated gaps. Depending on the process vessel depth and final sediment concentration, substantial fractions of the scoping estimate results for settling times for characterized HLW exceed the 2-week period that has been previously assumed for process planning. There is also significant disparity, potentially greater than a factor of 5000 difference, in the estimated settling times depending on process vessel depth and final sediment solid concentration. This variation in results underscores the significance of the identified gaps and uncertainties with respect to process planning for utilizing settle/decant operations for DFHLW.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Ab initio study of nitrogen-multisubstituted neutral and positively charged C{sub 20} fullerene

Ab initio investigation of structural and electronic properties of Nitrogen doped fullerenes, obtained from C{sub 20} by replacing up to 10 C atoms with N atoms, are studied by means of first principals density functional theory calculations using numerical orbitals as basis sets. We have obtained the ground state structures for C{sub 20−n}N{sub n} for n=1-10. While substituting nitrogen atoms, we cannot substitute more than 9 nitrogen atoms. Nitrogen doping in C20 shows a significant change in density of states. For a better comparison with experimental measurements, we have also considered some positively charged ions and report the differences between properties of these ions and the corresponding neutral molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Tuning Enzyme Thermostability via Computationally Guided Covalent Stapling and Structural Basis of Enhanced Stabilization

Enhancing the thermostability of enzymes without impacting their catalytic function represents an important yet challenging goal in protein engineering and biocatalysis. We recently introduced a novel method for enzyme thermostabilization that relies on the computationally guided installation of genetically encoded thioether “staples” into a protein via cysteine alkylation with the noncanonical amino acid O-2-bromoethyl tyrosine (O2beY). Here, we demonstrate the functionality of an expanded set of electrophilic amino acids featuring chloroacetamido, acrylamido, and vinylsulfonamido side-chain groups for protein stapling using this strategy. Using a myoglobin-based cyclopropanase as a model enzyme, our studies show that covalent stapling with pchloroacetamido-phenylalanine (pCaaF) provides higher stapling efficiency and enhanced stability (thermodynamic and kinetic) compared to the other stapled variants and the parent protein. Interestingly, molecular simulations of conformational flexibility of the cross-links show that the pCaaF staple allows fewer energetically feasible conformers than the other staples, and this property may be a broader indicator of stability enhancement. Using this strategy, pCaaF-stapled variants with significantly enhanced stability against thermal denaturation (ΔT m ' = +27 °C) and temperature-induced heme loss (ΔT 50 = +30 °C) were obtained while maintaining high levels of catalytic activity and stereoselectivity. Crystallographic analyses of singly and doubly stapled variants provide key insights into the structural basis for stabilization, which includes both direct interactions of the staples with protein residues and indirect interactions through adjacent residues involved in heme binding. This work expands the toolbox of protein stapling strategies available for protein stabilization.

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

Solvent Hold Tank Sample Results for MCU-16-934-935-936: June 2016 Monthly Sample

Savannah River National Laboratory (SRNL) received one set of Solvent Hold Tank (SHT) samples (MCU-16-934-935-936), pulled on 07/01/2016 for analysis. The samples were combined and analyzed for composition. Analysis of the composite sample MCU-16-934-935-936 indicated the Isopar™L concentration is above its nominal level (101%). The modifier (CS-7SB) and the TiDG concentrations are 8% and 29 % below their nominal concentrations. This analysis confirms the solvent may require the addition of TiDG, and possibly of modifier. Based on the current monthly sample, the levels of TiDG, Isopar™L, MaxCalix, and modifier are sufficient for continuing operation but are expected to decrease with time. Periodic characterization and trimming additions to the solvent are recommended. No impurities above the 1000 ppm level were found in this solvent by the Semi-Volatile Organic Analysis (SVOA). No impurities were observed in the Hydrogen Nuclear Magnetic Resonance (HNMR). However, up to 21.1 ± 4 micrograms of mercury per gram of solvent (or 17.5 μg/mL) was detected in this sample (as determined by the XRF method of undigested sample). The current gamma level (1.41E5 dpm/mL) confirmed that the gamma concentration has returned to previous levels (as observed in the late 2015 samples) where the process operated normally and as expected.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Effects of EMF Emissions from Cables and Junction Boxes on Marine Species

Studies have shown that diverse aquatic species are electrosensitive. Many fishes, and marine mammals, can either detect, navigate by, or are affected by electromagnetic fields (EMF) with various sensitivities, and their behavior may be impacted by unnatural EMF emissions in the water column. Sharks, rays and skates are known to have the highest sensitivity to electric fields. Electric field emissions in the range 0.5–100 micro volt/m appear to attract them, and emissions over 100 micro volt/m to repulse them. A marine hydrokinetic MHK device will have multiple components and associated multiple submarine cables on the seafloor and running through the water column and would potentially increase the level of EMF emissions to which the marine species at the site may be exposed to. There are therefore concerns amongst stakeholders that EMF emissions associated with MHK devices and their components may act as barriers to species migration, cause disorientation, change community compositions and ecosystems, and that they may attract sharks, leading to a local increase in the risk of shark attacks. However, field data to validate and model potential relationships between observed responses and the EMF emissions in situ are sparse. A program of experimental field surveys were conducted off the coast of South Florida, USA to characterize the electromagnetic field (EMF) emissions in the water column from a submarine cable, and to monitor for responses of local aquatic species. The field surveys were conducted at the South Florida Ocean Measurement Facility (SFOMF) off Fort Lauderdale, which is a cabled offshore in-water navy range. It consists of multiple active submarine power cables and a number of junction boxes, with the capability to transmit AC/DC power at a range of strength and frequencies. The site includes significant marine life activities and community structure, including highly mobile species, such as sharks, stingrays, mammals and turtles. SFOMF therefore typifies a setting representative of an offshore location where a MHK device may be sited. Background electromagnetic field (EMF) levels and EMF emissions due to submarine cables were measured using a custom E-field sensor and a commercial magnetometer deployed from an autonomous underwater vehicle (AUV) at various fixed altitudes above the seafloor. EMF signatures detected from power cables and junction boxes are contrasted against ambient background levels and other EMF sources. The potential responses of local marine species were observed at selected representative locations using divers on SCUBA, complemented with fixed cameras on the sea bottom and by a set of video cameras mounted on the AUV. The objectives of the study were: 1) to characterize the EMF emission levels associated with submarine cables 2) to monitor potential responses of aquatic animals to the emissions and 3) to develop an associated database of field observations. As control, observations of EMF levels and in situ marine species were conducted with power in the cable turned off. Good quality measurements of EMF emissions were obtained using the mobile AUV platform and the data from the surveys were used to develop contour maps of the EMF levels in the water column above the live cable as well as to provide information about how the field decays away from the cable. The measurements show good agreement with theoretical models of the how EMF levels decay away from the cable in deep and shallow water environment. Electric fields in excess of 200µV/m were measured in the vicinity of the cable during the power on state. Quarterly surveys by SCUBA divers were conducted, using point and transect count methods, over a period of one year at three locations, one at a shallow site where the water depth is approximately 5m, and the other at the Barracuda Reef where the water depth is approximately 10m. The sampling results were analyzed to determine if the presence of an SFOMF generated EMF alters: (1) abundance, species richness, and assemblage structure of coral reef fishes, (2) the behavior of fishes including elasmobranchs, and (3) the distribution of marine turtles and mammals. Diver observations were also used in attempt to discern if there were any noticeable organismal responses during the transitional period between ambient OFF to energized AC or DC power states, and video footage was intended to augment the in-situ visual survey data and aid in interpretation of the results. Comparisons are provided between observation datasets between the three sites and between the point and transect count methods. Presence of several individual elasmobranch species, including sharks and stingrays, were recorded during the surveys. No apparent effect on richness could be discerned between the power on and off states. No apparent sudden animal movements were observed during transitions between power states.

16 TIDAL AND WAVE POWER↗
DOE OSTI2014

Sulfur dimers adsorbed on Au(111) as building blocks for sulfur octomers formation: A density functional study

Experimental scanning tunneling microscopy (STM) studies have shown for more than two decades rectangular formations when sulfur atoms are deposited on Au(111) surfaces. The precursors have ranged from simple molecules or ions, such as SO{sub 2} gas or sulfide anions, to more complex organosulfur compounds. We investigated, within the framework of the Density Functional Theory, the structure of these rectangular patterns assuming them entirely composed of sulfur atoms as the experimental evidence suggests. The sulfur coverage at which the simulations were carried out (0.67 ML or higher) provoked that the sulfur-sulfur association had to be taken into account for achieving a good agreement between the sets of simulated and experimental STM images. A combination of four sulfur dimers per rectangular formation properly explained the trends obtained by the experimental STM analysis which were related with the rectangles' size and shape fluctuations together with sulfur-sulfur distances within these rectangles. Finally, a projected density of states analysis showed that the dimers were capable of altering the Au(5d) electronic states at the same level as atomic sulfur adsorbed at low coverage. Besides, sulfur dimers states were perfectly distinguished, whose presence near and above the Fermi level can explain both: sulfur-sulfur bond elongation and dimers stability when they stayed adsorbed on the surface at high coverage.

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

Calibrating Constant Elasticity of Substitution Technologies to Bottom-up Cost Estimates

We propose a method for calibrating an industry-level technology to engineering (bottom-up) estimates with a particular focus on abatement opportunities. As a demonstration, substitution elasticities across inputs are adjusted in the nested cost function for the electricity sector to best fit a target marginal abatement cost (MAC) curve derived from engineering assessments of available technologies. Elasticities are optimized over an entire relevant range of the MAC, whereas current techniques use local point estimates under little or no abatement. In the context of fitting to a given MAC we evaluate alternative nesting structures and find that, while complexity in nesting improves the fit, even relatively simple nesting structures can reasonably approximate the target MAC. In our example, focused on the electricity sector, we find standard elasticities adopted in top-down models moderately overstate abatement costs relative to the engineering targets. In our preferred specification the most important adjustment is to escalate the substitution elasticity between energy and value-added inputs. This is consistent with an argument that the current set of point estimates fail to properly account for new capital-based technologies. These conclusions, however, are sensitive to our assumption about output-intensity abatement and consumer price responsiveness, both of which are not delineated in engineering estimates.

abatement cost↗
DOE OSTI2016

Public Outreach in FUSRAP - 16201

The U. S. Army Corps of Engineers (USACE) is the lead federal agency for the Formerly Utilized Sites Remedial Action Program (FUSRAP) which was initiated in 1974 to address contamination remaining from Manhattan Engineer District and early U.S. Atomic Energy Commission activities. As the lead agency, USACE follows the protocols set forth in the Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) to address FUSRAP sites. During certain project milestones of the CERCLA process, community outreach initiatives occur to communicate the status and/or findings from site investigations and project decision documents. The style of public interaction is tailored to match the project milestone, technical complexity of a project, the stakeholder involvement level, or type of decision being made on a particular project. Community involvement is one of the most important aspects of environmental work, and proactive and transparent communication can build meaningful relationships with the community and between project stakeholders. The USACE Buffalo District has experience using different stakeholder interaction techniques and providing information on projects through a variety of media. Rather than simply distributing information, the goal of community outreach is to encourage participation in the process and to provide opportunities for the public to fully understand, ask questions about, and provide feedback on the complex technical issues involved in decision-making for each FUSRAP site. The frequency and method of interaction depends on the project, and the USACE Buffalo District has worked to promote openness and transparency and to ensure the community is provided with many opportunities for public participation. Project information has been provided to stakeholders using multiple techniques, such as formal project workshops, poster sessions, site tours, news releases, storybooks, and videos. Aside from project-specific community relations plans, the USACE Buffalo District has participated in Science, Technology, Engineering and Math (STEM) programs established to inspire current and future generations of young people to pursue careers in STEM fields. Each year, the USACE Buffalo District performs outreach in the community to share information on our projects as well as to introduce students to various disciplines associated with environmental careers. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Evaluation of the accuracy of an offline seasonally-varying matrix transport model for simulating ideal age

Newton-Krylov solvers for ocean tracers have the potential to greatly decrease the computational costs of spinning up deep-ocean tracers, which can take several thousand model years to reach equilibrium with surface processes. One version of the algorithm uses offline tracer transport matrices to simulate an annual cycle of tracer concentrations and applies Newton’s method to find concentrations that are periodic in time. Here we present the impact of time-averaging the transport matrices on the equilibrium values of an ideal-age tracer. We compared annually-averaged, monthly-averaged, and 5-day-averaged transport matrices to an online simulation using the ocean component of the Community Earth System Model (CESM) with a nominal horizontal resolution of 1° × 1° and 60 vertical levels. We found that increasing the time resolution of the offline transport model reduced a low age bias from 12% for the annually-averaged transport matrices, to 4% for the monthly-averaged transport matrices, and to less than 2% for the transport matrices constructed from 5-day averages. The largest differences were in areas with strong seasonal changes in the circulation, such as the Northern Indian Ocean. As a result, for many applications the relatively small bias obtained using the offline model makes the offline approach attractive because it uses significantly less computer resources and is simpler to set up and run.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Two-nucleon 𝑆-wave interactions at the SU(3) flavor-symmetric point with 𝑚 𝑢⁢𝑑 ≈ 𝑚$^{phys}_𝑠$: A first lattice QCD calculation with the stochastic Laplacian Heaviside method

We report on the first application of the stochastic Laplacian Heaviside method for computing multiparticle interactions with lattice QCD to the two-nucleon system. Like the Laplacian Heaviside method, this method allows for the construction of interpolating operators which can be used to construct a set of positive-definite two-nucleon correlation functions, unlike nearly all other applications of lattice QCD to two nucleons in the literature. It also allows for a variational analysis in which optimal linear combinations of the interpolating operators are formed that couple predominantly to the eigenstates of the system. Utilizing such methods has become of paramount importance to help resolve the discrepancy in the literature on whether two nucleons in either isospin channel form a bound state at pion masses heavier than physical, with the discrepancy persisting even in the SU(3)-flavor-symmetric point with all quark masses near the physical strange quark mass. This is the first in a series of papers aimed at resolving this discrepancy. In the present work, we employ the stochastic Laplacian Heaviside method without a hexaquark operator in the basis at a lattice spacing of 𝑎 ≈0.086 fm, lattice volume of 𝐿 = 48⁢𝑎 ≈ 4.1 fm and pion mass 𝑚 𝜋 ≈ 714 MeV. With this setup, the observed spectrum of two-nucleon energy levels strongly disfavors the presence of a bound state in either the deuteron or dineutron channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Analysis of Radiocarbon, Stable Isotopes and DNA in Teeth to Facilitate Identification of Unknown Decedents

The characterization of unidentified bodies or suspected human remains is a frequent and important task for forensic investigators. However, any identification method requires clues to the person’s identity to allow for comparisons with missing persons. If such clues are lacking, information about the year of birth, sex and geographic origin of the victim, is particularly helpful to aid in the identification casework and limit the search for possible matches. We present here results of stable isotope analysis of 13 C and 18 O, and bomb-pulse 14 C analyses that can help in the casework. The 14 C analysis of enamel provided information of the year of birth with an average absolute error of 1.8±1.3 years. We also found that analysis of enamel and root from the same tooth can be used to determine if the 14 C values match the rising or falling part of the bomb-curve. Enamel laydown times can be used to estimate the date of birth of individuals, but here we show that this detour is unnecessary when using a large set of crude 14 C data of tooth enamel as a reference. The levels of 13 C in tooth enamel were higher in North America than in teeth from Europe and Asia, and Mexican teeth showed even higher levels than those from USA. DNA analysis was performed on 28 teeth, and provided individual-specific profiles in most cases and sex determination in all cases. In conclusion, these analyses can dramatically limit the number of possible matches and hence facilitate person identification work.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

A realistic assessment of the CTA sensitivity to dark matter annihilation

We estimate the sensitivity of the upcoming CTA gamma-ray observatory to DM annihilation at the Galactic centre, improving on previous analyses in a number of significant ways. First, we perform a detailed analyses of all backgrounds, including diffuse astrophysical emission for the first time in a study of this type. Second, we present a statistical framework for including systematic errors and estimate the consequent degradation in sensitivity. These errors may come from e.g. event reconstruction, Monte Carlo determination of the effective area or uncertainty in atmospheric conditions. Third, we show that performing the analysis on a set of suitably optimised regions of interest makes it possible to partially compensate for the degradation in sensitivity caused by systematics and diffuse emission. To probe dark matter with the canonical thermal annihilation cross-section, CTA systematics like non-uniform variations in acceptance over a single field of view must be kept below the 0.3% level, unless the dark matter density rises more steeply in the centre of the Galaxy than predicted by a typical Navarro-Frenk-White or Einasto profile. For a contracted r{sup −1.3} profile, and systematics at the 1% level, CTA can probe annihilation to b b-bar at the canonical thermal level for dark matter masses between 100 GeV and 10 TeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Manganese and lead in dust fall accumulation in elementary schools near a ferromanganese alloy plant

Previous studies have shown elevated airborne manganese (Mn) in villages adjacent to a Mn alloy production plant in Brazil and negative associations between biomarkers of Mn and children's cognition and behavior. Since small Mn particles may be carried for long distances, we measured manganese (Mn) and lead (Pb) dust fall accumulation in 15 elementary schools, located between 1.25 and 6.48 km from the plant in the municipality of Simões Filho, Bahia, Brazil. Passive samplers (polyethylene Petri dishes) were set in interior and exterior environments. After 30 days, the samplers’ content was solubilized with diluted nitric acid and Mn and Pb levels were analyzed by electrothermal absorption spectrometry. The overall geometric mean and range of Mn and Pb accumulation in dust fall (loading rates) were 1582 μg Mn/m{sup 2}/30 days (37–37,967) and 43.2 μg Pb/m{sup 2}/30 days (2.9–210.4). A logarithmic decrease in interior and exterior Mn loading rates was observed with distance from the ferro-manganese alloy plant. Multiple regression analyses of log-transformed Mn loading rate within the schools showed a positive association with Mn levels in outdoor dust, a negative association with distance from the plant; as well, wind direction (downwind>upwind) and school location (urban>rural) entered significantly into the model. For the interior school environments, located within a 2-km radius from the plant, loading rate was, on average, 190 times higher than the Mn levels reported by Gulson et al., (2014) in daycare centers in Sydney, Australia, using a similar method. Pb loading rates were not associated with distance from the plant and were lower than the rates observed in the same daycare centers in Sydney. Our findings suggest that a significant portion of the children in this town in Brazil may be exposed to airborne Mn at concentrations that may affect their neurodevelopment. - Highlights: • Manganese levels in settled dust in schools are inversely associated with distance from the Mn processing plant. • In schools within 2-km from plant, indoor Mn levels are 190 times higher than the levels observed in daycares in Australia. • Pb levels are not associated with distance from the plant and are lower than the levels observed in daycares in Australia.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Investigation into image quality and dose for different patient geometries with multiple cone-beam CT systems

Purpose: To provide quantitative and qualitative image quality metrics and imaging dose for modern Varian On-board Imager (OBI) (ver. 1.5) and Elekta X-ray Volume Imager (XVI) (ver. 4.5R) cone-beam computed tomography (CBCT) systems in a clinical adaptive radiation therapy environment by accounting for varying patient thickness. Methods: Image quality measurements were acquired with Catphan 504 phantom (nominal diameter and with additional 10 cm thickness) for OBI and XVI systems and compared to planning CT (pCT) (GE LightSpeed). Various clinical protocols were analyzed for the OBI and XVI systems and analyzed using image quality metrics, including spatial resolution, low contrast detectability, uniformity, and HU sensitivity. Imaging dose measurements were acquired in Wellhofer Scanditronix i'mRT phantom at nominal phantom diameter and with additional 4 cm phantom diameter using GafChromic XRQA2 film. Calibration curves were generated using previously published in-air Air Kerma calibration method. Results: The OBI system full trajectory scans exhibited very little dependence on phantom thickness for accurate HU calculation, while half-trajectory scans with full-fan filter exhibited dependence of HU calculation on phantom thickness. The contrast-to-noise ratio (CNR) for the OBI scans decreased with additional phantom thickness. The uniformity of Head protocol scan was most significantly affected with additional phantom thickness. The spatial resolution and CNR compared favorably with pCT, while the uniformity of the OBI system was slightly inferior to pCT. The OBI scan protocol dose levels for nominal phantom thickness at the central portion of the phantom were 2.61, 0.72, and 1.88 cGy, and for additional phantom thickness were 1.95, 0.48, and 1.52 cGy, for the Pelvis, Thorax, and Spotlight protocols, respectively. The XVI system scans exhibited dependence on phantom thickness for accurate HU calculation regardless of trajectory. The CNR for the XVI scans decreased with additional phantom thickness. The uniformity of the XVI scans was significantly dependent on the selection of the proper FOV setting for all phantom geometries. The spatial resolution, CNR, and uniformity for XVI were lower than values measured for pCT. The XVI scan protocol dose levels at the central portion of the phantom for nominal phantom thickness were 2.14, 2.15, and 0.33 cGy, and for additional phantom thickness were 1.56, 1.68, and 0.21 cGy, for the Pelvis M20, Chest M20, and Prostate Seed S10 scan protocols, respectively. Conclusions: The OBI system offered comparable spatial resolution and CNR results to the results for pCT. Full trajectory scans with the OBI system need little-to-no correction for HU calculation based on HU stability with changing phantom thickness. The XVI system offered lower spatial resolution and CNR results than pCT. In addition, the HU calculation for all scan protocols was dependent on the phantom thickness. The uniformity for each CBCT system was inferior to that of pCT for each phantom geometry. The dose for each system and scan protocol in the interior of the phantom tended to decrease by approximately 25% with 4 cm additional phantom thickness.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Feature-space assessment of electrical impedance tomography coregistered with computed tomography in detecting multiple contrast targets

Purpose: Fusion of electrical impedance tomography (EIT) with computed tomography (CT) can be useful as a clinical tool for providing additional physiological information about tissues, but requires suitable fusion algorithms and validation procedures. This work explores the feasibility of fusing EIT and CT images using an algorithm for coregistration. The imaging performance is validated through feature space assessment on phantom contrast targets. Methods: EIT data were acquired by scanning a phantom using a circuit, configured for injecting current through 16 electrodes, placed around the phantom. A conductivity image of the phantom was obtained from the data using electrical impedance and diffuse optical tomography reconstruction software (EIDORS). A CT image of the phantom was also acquired. The EIT and CT images were fused using a region of interest (ROI) coregistration fusion algorithm. Phantom imaging experiments were carried out on objects of different contrasts, sizes, and positions. The conductive medium of the phantoms was made of a tissue-mimicking bolus material that is routinely used in clinical radiation therapy settings. To validate the imaging performance in detecting different contrasts, the ROI of the phantom was filled with distilled water and normal saline. Spatially separated cylindrical objects of different sizes were used for validating the imaging performance in multiple target detection. Analyses of the CT, EIT and the EIT/CT phantom images were carried out based on the variations of contrast, correlation, energy, and homogeneity, using a gray level co-occurrence matrix (GLCM). A reference image of the phantom was simulated using EIDORS, and the performances of the CT and EIT imaging systems were evaluated and compared against the performance of the EIT/CT system using various feature metrics, detectability, and structural similarity index measures. Results: In detecting distilled and normal saline water in bolus medium, EIT as a stand-alone imaging system showed contrast discrimination of 47%, while the CT imaging system showed a discrimination of only 1.5%. The structural similarity index measure showed a drop of 24% with EIT imaging compared to CT imaging. The average detectability measure for CT imaging was found to be 2.375 ± 0.19 before fusion. After complementing with EIT information, the detectability measure increased to 11.06 ± 2.04. Based on the feature metrics, the functional imaging quality of CT and EIT were found to be 2.29% and 86%, respectively, before fusion. Structural imaging quality was found to be 66% for CT and 16% for EIT. After fusion, functional imaging quality improved in CT imaging from 2.29% to 42% and the structural imaging quality of EIT imaging changed from 16% to 66%. The improvement in image quality was also observed in detecting objects of different sizes. Conclusions: The authors found a significant improvement in the contrast detectability performance of CT imaging when complemented with functional imaging information from EIT. Along with the feature assessment metrics, the concept of complementing CT with EIT imaging can lead to an EIT/CT imaging modality which might fully utilize the functional imaging abilities of EIT imaging, thereby enhancing the quality of care in the areas of cancer diagnosis and radiotherapy treatment planning.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM-MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM-MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM-MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗