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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 109 records · Page 6

Leveraging lifetime information to perform real-time 3D single-particle tracking in noisy environments

A microscopy platform that leverages the arrival time of individual photons to enable 3D single-particle tracking of fast-moving (translational diffusion coefficient of ≃ 3.3 µm 2 /s) particles in high-background environments is reported here. It combines a hardware-based time-gating module, which enables the rate of photon processing to be as high as 100 MHz, with a two-photon excited 3D single-particle tracking confocal microscope to enable high sample penetration depth. Proof-of-principle experiments where single quantum dots are tracked in solutions containing dye-stained cellulose are shown, with tracking performance markedly improved using the hardware-based time-gating module. Furthermore, such a microscope design is anticipated to be of use to a variety of communities who wish to track single-particles in cellular environments, which commonly have high fluorescence and scattering background.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bright trion emission from semiconductor nanoplatelets

The trion, a quasiparticle comprising one exciton and an additional charge carrier, offers unique opportunities for generating spin-photon interfaces that can be used in developing quantum networks. Trions are also actively sought after for integrated optoelectronic devices including photovoltaics, photodetectors, and spintronics. However, formation of trions in strongly confined low-dimensional materials is often deemed detrimental. This is because trion emission in such materials is typically prohibited due to the predominant nonradiative Auger recombination processes. Semiconductor nanoplatelets with their strong confinement in the thickness direction and extended lateral geometries exhibit large exciton coherence sizes and reduced carrier-carrier interactions that may enable unprecedented trion properties. In this paper, we perform optical spectroscopic studies of individual CdSe nanoplatelets at cryogenic temperatures and observe bright trion emission with intensities comparable to that of neutral exciton emission. We perform carrier dynamics studies of the nanoplatelets and find that due to their extended lateral geometry, the fast radiative decay rate of the nanoplatelets at cryogenic temperatures is comparable to the inhibited Auger recombination rate, leading to the bright trion emission. Our tight-binding theory further reveals distinct size-tunable trion emission in the nanoplatelets that is advantageous for efficient trion emission. These properties make semiconductor nanoplatelets potential candidates as photon sources for optoelectronic and quantum logic devices.

36 MATERIALS SCIENCE↗

Time-Resolved Stochastic Dynamics of Quantum Thermal Machines

Steady-state quantum thermal machines are typically characterized by a continuous flow of heat between different reservoirs. However, at the level of discrete stochastic realizations, heat flow is unraveled as a series of abrupt quantum jumps, each representing an exchange of finite quanta with the environment. Here, in this work, we present a framework that resolves the dynamics of quantum thermal machines into cycles classified as enginelike, coolinglike, or idle. We analyze the statistics of individual cycle types and their durations, enabling us to determine both the fraction of cycles useful for thermodynamic tasks and the average waiting time between cycles of a given type. Central to our analysis is the notion of intermittency, which captures the operational consistency of the machine by assessing the frequency and distribution of idle cycles. Our framework offers a novel approach to characterizing thermal machines, with significant relevance to experiments involving mesoscopic transport through quantum dots.

full counting statistics↗

Effects of 3d electron configurations on helium bubble formation and void swelling in concentrated solid-solution alloys

Currently, elemental specific chemical complexity is known to play a vital role in microstructure development in single-phase concentrated solid-solution alloys (SP-CSAs), including both He bubble formation and irradiation-induced void swelling. While cavity formation and evolution under ion irradiation at elevated temperature are complex nonequilibrium processes, chemical effects are revealed at the level of electrons and atoms herein in a simplified picture, using Ni and a special set of Ni-based SP-CSAs composed of 3d transition metals as model alloys. Based on Ni and the model alloys with minimized variables (e.g., atomic mass, size, and lattice structure), we report on the effects of chemically-biased energy dissipation, defect energetics, sluggish diffusion, and atomic transport on cavity formation and evolution under both self-ion Ni irradiation and He implantation. The observed difference in microstructure evolution is attributed to the effects of d electron interactions in their integrated ability to dissipate radiation energy. The exhibited impact of alloying 3d transition metals with larger differences in the outermost electron counts suggests a simple design strategy for tuning defect properties to improve radiation tolerance in structural alloys.

36 MATERIALS SCIENCE↗

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

Heterogeneous catalysis is at the heart of chemical industry. Being able to tune and design efficient catalysts for processes of interest is of an utmost importance, and for this, the molecular-level understanding of heterogeneous catalysts is the first step, and indeed a prime focus of the modern catalysis research. For a long time, a single most thermodynamically stable structure of the catalytic interface attained in reaction conditions had been envisioned as the reactive phase. However, some catalytic interfaces continue to undergo structural dynamics in the steady state, triggered by high temperatures, pressures, and binding and changing reagents. Among particularly dynamic interfaces are such widely-used catalysts as crystalline and amorphous surfaced supporting (sub-)nano metallic clusters. Recently, it became clear that this dynamic fluxionality causes the supported clusters to populate many distinct structural and stoichiometric states in catalytic conditions. Hence, the catalytic interface should be viewed as an evolving statistical ensemble of many (not one) structures. As such, every member in the ensemble contributes to the properties of the catalyst differently, and in proportion to its probability to be populated. This new notion flips the established paradigm and calls for new theory, modeling approaches, operando measurements, and updated design strategies. The statistical ensemble nature of surface-supported sub-nano cluster catalysts can be exemplified by oxide-supported and adsorbate-covered Pt, Pd, Cu, CuPd clusters, catalytic toward oxidative and non-oxidative dehydrogenation. They have access to a variety of 3D and quasi-2D shapes. The compositions of their thermal ensembles are dependent on the cluster size, leading to size-specific catalytic activities and the famous “every atom counts” phenomenon. The support and adsorbates affect catalyst structures, and state of the reacting species causes the ensemble to change in every reaction intermediate. The most stable member of the ensemble dominates the thermodynamic properties of the corresponding intermediate, whereas the kinetics can be determined by more active but less populated metastable catalyst states, and that suggests that many earlier studies might have overlooked the actual active sites. Both effects depend on the relative time-scales of catalyst restructuring and reaction dynamics. The catalyst may routinely operate off-equilibrium. Ensemble phenomena lead to surprising exceptions from established rules of catalysis, such as scaling relations, and Arrhenius behavior. Catalyst deactivation is also an ensemble property, and its extent of mitigation can be predicted through the new paradigm. These findings were enabled by advances in theory, such as global optimization and subsequent utilization of multiple local minima, and pathways sampling, as well as operando catalyst characterization. The fact that the per-site and per-species resolution is needed for the description and predicting of catalyst properties gives theory the central role in catalysis research, as most experiments provide ensemble-average information and cannot detect the crucial minority species that may be responsible for the catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Thermal conductivity reduction by isoelectronic elements V and Ta for partial substitution of Nb in half-Heusler Nb (1-x)/2 V (1-x)/2 Ta x CoSb

Recently, we found a new n-type thermoelectric half-Heusler NbCoSb with a valence electron count of 19, different from the usual 18. In this paper, we focus on the effect of partial substitution of Nb by isoelectronic elements V and Ta on the reduction of the thermal conductivity of Nb(1-x)/2V(1-x)/2TaxCoSb. We found that the isoelectronic elements V and Ta for partial substitution of Nb can dramatically decrease the thermal conductivity from 7.0 W m-1 K-1 to 3.3 W m-1 K-1 at room temperature for Nb0.44V0.44Ta0.12CoSb, but unfortunately a large power factor decrease also occurred. Consequently, a peak ZT of ~0.5 is achieved at 700 °C for Nb0.44V0.44Ta0.12CoSb, which is about 25% higher than the ~0.4 reported earlier for NbCoSb.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Importance of turbulence-chemistry interactions at low temperature engine conditions

The role of turbulence-chemistry interaction in autoignition and flame stabilization is investigated for spray flames at low temperature combustion (LTC) conditions by performing high-fidelity three-dimensional computational fluid dynamics (CFD) simulations. A recently developed Tabulated Flamelet Model (TFM) is coupled with a large eddy simulation (LES) framework and validated across a range of Engine Combustion Network (ECN) ambient temperature conditions for n-dodecane fuel. High resolution grids with 0.0625 mm minimum cell size and 25 million total cell count are implemented using adaptive mesh refinement over the spray and combustion regions. Simulations with these grids and multiple LES realizations, with a 103 species n-dodecane mechanism show good agreement with experimental data for all the ambient conditions investigated. This modeling approach with the computational cost advantage of tabulated chemistry is then extended towards understanding the auto-ignition and flame stabilization at an ambient temperature of 750 K. These low temperature conditions lead to substantially higher ignition delays and flame liftoff lengths, and significantly leaner combustion compared to conventional high temperature diesel combustion. These conditions also require the simulations to span significantly larger temporal and spatial dimensions thereby increasing the computational cost. The TFM approach is able to capture autoignition and flame liftoff length at the low temperature conditions. Significant differences with respect to mixing, species formation and flame stabilization are observed under low temperature compared to conventional diesel combustion. At higher ambient temperatures, formation of formaldehyde is observed in the rich region (phi > 1) followed by the formation of OH in the stoichiometric regions. Under low temperature conditions, formaldehyde is observed to form at leaner regions followed by the onset of OH formation in significantly lean regions of the flame. Qualitative differences between species formation and transient flame development for the high and low temperature conditions are presented. The two stage ignition process is further investigated by studying the species formation in mixture fraction space by solving 1D flamelet equations for different scalar dissipation rates and homogeneous reactor assumption. Results show that scalar dissipation causes these radicals to diffuse within the mixture fraction space. As a result, this significantly enhances ignition and plays a dominant role at such low temperature conditions which cannot be captured by the homogeneous reaction assumption based model.

33 ADVANCED PROPULSION SYSTEMS↗

Expanded Use of ISOCS Characterization Techniques for WIPP Certification at the Idaho Clean-up Project - 19623

The Advanced Mixed Waste Treatment Project (AMWTP) has been retrieving, treating, characterizing, and shipping legacy Transuranic (TRU) waste for disposal since 2003 as part of the overall Idaho Cleanup Project (ICP) in support of the US Department of Energy. As the ICP has progressed, over 700 containers have been identified that cannot be successfully assayed using the current suite of non-destructive assay (NDA) instruments. To meet this challenge, Fluor Idaho, LLC, and Mirion Technologies (formerly Canberra Industries) have teamed to deploy the In-Situ Object Counting System (ISOCS) to supplement the current NDA capabilities. ISOCS has long been used in various radioactive waste management applications, but never has the ISOCS ability to perform intrinsic efficiency modeling of discrete waste containers been employed to characterize and certify TRU waste for disposal at the Waste Isolation Pilot Plant (WIPP), near Carlsbad, New Mexico. Since the primary disposal facility for this waste is the WIPP, the characterization processes for determining the quantity of radioactive material entrained in the waste are subject to WIPP Waste Acceptance Criteria (WAC) quality requirements and associated performance criteria. Until now, the Carlsbad Field Office (CBFO) WIPP-certified NDA equipment has utilized pre-defined efficiency calibrations for fixed geometries. However, due to the radioactive material content, activity levels, waste stream matrix, and/or the geometries of various size drums, boxes and other-odd-shaped containers or container integrity issues, it may not be suitable to characterize these containers with any of the existing WIPP-certified NDA equipment located at the AMWTP. Therefore, advanced technologies are needed to complete characterization of these problematic waste containers. The July 5, 2016 release of the WIPP WAC, DOE/WIPP-02-3122, Revision 8.0, Appendix A, 'Radioassay Requirements for Transuranic Waste,' was expanded to include several newer concepts such as American Society for Testing and Materials (ASTM) approved methods for efficiency-based calibrations and the use of mathematical computer modeling techniques for calibration. This change prompted AMWTP to pursue obtaining WIPP certification authority for expanded ISOCS techniques to deal with the remaining challenging waste containers and the development and implementation of Mirion's Figures of Merit (FOM) evaluations. These vital FOM evaluations enhance the ISOCS's modeling capabilities by optimizing the dynamic efficiency calibration for each object and reducing the assay's Total Measurement Uncertainty (TMU) budget. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Dynamically Reconfigurable Data Readout of Pixel Detectors for Automatic Synchronization with Data Acquisition Systems

Reconfigurable detectors with dynamically selectable sensing and readout modes are highly desirable for implementing edge computing as well as enabling advanced imaging techniques such as foveation. The concept of a camera system capable of simultaneous passive imaging and dynamic ranging in different regions of the detector is presented. Such an adaptive-autonomous detector with both spatial and temporal control requires programmable window of exposure (time frames), ability to switch between readout modes such as full-frame imaging and zero-suppressed data, modification of the number of pixel data bits and independent programmability for distinct detector regions. In this work, a method is presented for seamlessly changing time frames and readout modes without data corruption while still ensuring that the data acquisition system (DAQ) does not need to stop and resynchronize at each change of setting, thus avoiding significant dead time. Data throughput is maximized by using a minimum unique data format, rather than lengthy frame headers, to differentiate between consecutive frames. A data control and transmitter (DCT) synchronizes data transfer from the pixel to the periphery, reconfigures the data to transmit it serially off-chip, while providing optimized decision support based on a DAQ definable mode. Measurements on a test structure demonstrate that the DCT can operate at 1 GHz in a 65 nm LP CMOS process.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Development of a Thin Film Primary Surface Heat Exchanger for Advanced Power Cycles

This project objective is to develop a high-temperature design upgrade for an existing primary surface heat exchanger so that the redesigned hardware is capable of operation in CO 2 at temperatures up to 1,510°F (821°C) and pressure differentials up to 130 psi (9 bar). The heat exchanger is proposed for use as a recuperator in an advanced low-pressure oxy-fuel Brayton cycle that is predicted to achieve over 50% thermodynamic efficiency, although the heat exchanger could also be used in other high-temperature, low-differential pressure cycles. This report describes the progress to date, which includes continuing work performed to select and test new candidate materials for the recuperator redesign, final mechanical and thermal performance analysis results of various redesign concepts, and the preliminary design of a test loop for the redesigned recuperator including a budgetary estimate for detailed test loop design, procurement, and test operation. A materials search was performed in order to investigate high-temperature properties of many candidate materials, including high-temperature strength and nickel content. These properties were used to rank the candidate materials, resulting in a reduced list of nine materials for corrosion testing. Multiple test rigs were considered and analyzed for short-term corrosion testing and Thermal Gravimetric Analysis (TGA) was selected as the most cost-effective option for evaluating corrosion resistance of the candidate materials. In addition, tantalum, niobium, and chromium coatings were identified as potential options for increased corrosion resistance. The test results show that many materials exhibit relatively low weight gain rates, and that niobium and tantalum coatings may improve corrosion resistance for many materials, while chromium coatings appear to oxidize and debond quickly. Metallurgical analysis of alloys was also performed, showing evidence of intergranular attack in 282 that may cause long-term reliability problems in CO 2 service at these temperatures. However, long-term testing in a flowing environment is recommended in order to understand accurately the severity of the attack. Detailed economic modeling of the existing air cycle recuperator and CO 2 cycle recuperator options was also completed, including costs for material, fabrication, fuel, maintenance, and operation. The analysis results show that the increased capital cost for high-temperature materials may be offset by higher cycle efficiencies, decreasing the overall lifetime cost of the system. The economic analysis also examines costs associated with increased pressure drop and material changes for two redesign options. These results show that, even with slightly reduced performance and/or higher material costs, the lifetime cost per energy production may still be reduced by over 12%. The existing recuperator design information was provided by Solar Turbines, Inc. via several models, drawings, and design handoff meetings. Multiple fluid/thermal and structural models were created in order to analyze critical recuperator performance and mechanical strength in critical areas throughout the redesign process. These models were analyzed for a baseline condition (consistent with current Mercury 50 operation) for validation purposes. Results are presented for heat transfer coefficients and pressure drops, matching well with the existing operational data. Simulation of higher-temperature CO 2 conditions was also performed, showing a slight expected increase in both heat transfer and pressure drop. Mechanical analysis results for critical areas on the cross-flow and counter-flow sheets have also been obtained for air and CO 2 cases. These results show similar stresses in both cases but significantly reduced safety factors for the CO 2 case due to reduced yield and creep rupture strengths of alloy 625 at the higher temperatures. A concept brainstorm session and initial down-selection were completed in order to identify promising redesign options for further analysis. Detailed analysis of all promising redesign options was performed via finite element and computational fluid dynamic simulations in order to characterize mechanical and thermal-fluid performance of each option. These options included material change, various sheet thickness configurations, pitch and phasing of cross-flow and counter-flow sheets, and separator sheets. The analysis results have identified two viable redesign options that maintain existing safety margins optimally through a material change to Haynes 282 and (A) sheet thickness increases of 40% on the counter-flow sheet and 75% on the hot side cross-flow corrugation sheet or (B) addition of a separator sheet in the counter-flow section while maintaining the original counter-flow sheet thickness and increasing the cross-flow corrugation sheet thickness by 90% to account for the increase in cell height. While both options satisfy mechanical stress constraints, the separator sheet design has a higher part count, slightly reduced heat transfer, and slightly higher pressure drop than the first option and is not preferred. Finally, several test loop concepts have been developed for different full-scale and reduced-scale recuperator testing options. For each option, various loop components, such as heat exchangers, valves, heaters, and compressors, were evaluated in an effort to maximize utilization of existing resources. All concepts utilize an existing 3-MW CO 2 compressor, heater, and loop coolers, but the concepts vary by incorporating different amounts of new equipment for achieving various flow rates (all concepts operate at design pressure and temperature). The third concept achieves a 1 kg/s test without purchasing any costly equipment (coolers, heaters, blowers, etc.). Since the stacked cell design of the recuperator results in the same flow conditions at each core cell (even for a reduced-scale test). Thus, test loop Concept #3 was selected for the preliminary design. This loop design is detailed within the report, culminating in a budgetary estimate of $1,013,000.00 for the detailed design, construction, commissioning, and operation of a high-temperature recuperator test loop.

03 NATURAL GAS↗

Grassland Bird Distribution and Raptor Flight Patterns in the Competitive Renewable Energy Zones of the Texas Panhandle [Thesis]

The consistent wind resource in the Great Plains of North America has encouraged the development of wind energy facilities across this region. In the Texas Panhandle, a high quality wind resource is only one factor that has led to the expansion of wind energy development. Other factors include federal tax incentives and the availability of subsidies. Moreover, the State Renewable Portfolio Standards (RPS), mandating production of 10,000 mega-watts of renewable energy in the state by 2025, has contributed to an amicable regulatory and permitting environment (State Energy Conservation Office 2010). Considering the current rate of development, the RPS will be met in coming years (American Wind Energy Association 2011) and the rate of development is likely to continue. To meet increased energy demands in the face of a chronically constrained transmission grid, Texas has developed a comprehensive plan that organizes and prioritizes new transmission systems in high quality wind resource areas called Competitive Renewable Energy Zones (CREZ). The CREZ plan provides developers a solution to transmission constraints and unlocks large areas of undeveloped wind resource areas. In the northern Texas panhandle, there are two CREZs that are classified Class 3 wind (Class 5 is the highest) and range from 862,725 to 1,772,328 ha in size (Public Utility Commission of Texas 2008). Grassland bird populations have declined more than any other bird group in North America (Peterjohn and Sauer 1999, Sauer et al. 2004). Loss of grassland habitat from agricultural development has been the greatest contributor to the decline of grassland bird populations, but development of non-renewable (i.e., oil, coal, and gas) and renewable energy (i.e., wind, solar, biomass, and geothermal) sources have contributed to the decline as well (Pimentel et al. 2002, Maybe and Paul 2007). The effects of wind energy development on declining grassland bird populations has become an area of extensive research, as we attempt to understand and minimize potential impacts of a growing energy sector on declining bird populations. Based on data from post-construction fatality surveys, two grassland bird groups have been the specific focus of research, passerines (songbird guild) and raptors (birds of prey). The effects of wind energy development on these two groups of birds, both of conservation concern, have been examined over the last decade. The primary focus of this research has been on mortality resulting from collision with wind turbines (Kuvlesky et al. 2007). Most studies just quantify post-construction fatality levels (e.g., Erickson et al. 2002) while very few studies provide a comparison of bird populations prior to development through a Before-After-Control-Impact (BACI) study design. Before-After-Control-Impact studies provide powerful evidence of avian/wind energy relationships (Anderson et al. 1999). Despite repeated urgency on conducting these types of studies (Anderson et al. 1999, Madders and Whitfield 2006, Kuvelsky et al. 2007), few have been conducted in North America. Although several European researchers (Larsson 1994, de Lucas et al. 2007) have used BACI designs to examine whether wind facilities modified raptor behavior, there is a scarcity of BACI data relating to North America grassland ecosystems that examine avian-wind energy relationships. There are less than a handful of studies in the entire United States, let alone the southern short grass prairie ecosystem, that incorporate preconstruction data to form the baseline for post-construction impact estimates (Johnson et al. 2000, Erickson et al. 2002). Although declines in grassland bird populations are well-documented (Peterjohn and Sauer 1999, Sauer et al. 2004), the causal mechanisms affecting the decline of grassland birds with increasing wind energy development in the southern short grass prairie are not well-understood (Kuvlesky et al. 2007, Maybe and Paul 2007). Several factors may potentially affect the bird population when wind turbines are constructed in areas with high bird densities (de Lucas et al. 2007). Habitat fragmentation, noise from turbines, physical movement of turbine blades, and increased vehicle traffic have been suggested as causes of decreased density of nesting grassland birds in Minnesota (Leddy et al. 1999), Oklahoma (O’Connell and Piorkowski 2006), and South Dakota (Shaffer and Johnson 2008). Similarly, constructing turbines in areas where bird flight patterns place them at similar heights of turbine blades increases the potential for bird collisions (Johnson et al. 2000, Hoover 2002). Raptor fatalities have been associated with topographic features such as ridges, saddles and rims where birds use updrafts from prevailing winds (Erickson et al. 2000, Johnson et al. 2000, Barrios and Rodriquez 2004, Hoover and Morrison 2005). Thus, wind energy development can result in indirect (e.g., habitat avoidance, decreased nest success) and direct (e.g., collision fatalities) impacts to bird populations (Anderson et al. 1999). Directly quantifying the level of potential impacts (e.g., estimated fatalities/mega-watthour) from wind energy development is beyond the scope of this study. Instead, I aim to quantify density, occupancy and flight behavior for the two bird groups mentioned earlier: obligate grassland songbirds and raptors, respectively, predict where impacts may occur, and provide management recommendations to minimize potential impacts. The United States Department of Energy (DOE), through the Office of Energy Efficiency and Renewable Energy Allocation, contracted Texas Tech University to investigate grassland bird patterns of occurrence in the anticipated CREZ in support of DOE’s 20% Wind Energy by 2030 initiative. In cooperation with Iberdrola Renewables, Inc., studies initiated by Wulff (2010) at Texas Tech University were continued at an area proposed for wind energy development and a separate reference site unassociated with wind energy development. I focused on four primary objectives and this thesis is accordingly organized in four separate chapters that address grassland bird density, grassland bird occupancy, raptor flight patterns, and finally I summarize species diversity and composition. The following chapters use formatting from the Journal of Wildlife Management guidelines (Block et al. 2011) with modifications as required by the Texas Tech University Graduate School. 1) I estimate pre-construction bird density patterns using methods that adjust for imperfect detection. I used a distance sampling protocol that effectively accounts for incomplete detection in the field where birds are present but not detected (Buckland et al. 2001). I improved density estimates with hierarchical distance sampling models, a modeling technique that effectively incorporates the detection process with environmental covariates that further influence bird density (Royle et al. 2004, Royle and Dorazio 2008). Covariates included road density and current oil and gas infrastructure to determine the relationship between existing energy development and bird density patterns. Further, I used remote sensing techniques and vegetation field data to investigate how landcover characteristics influenced bird density patterns. I focused species-specific analyses on obligate grassland birds with >70 detections per season namely grasshopper sparrow (Ammodramus savannarum) and horned lark (Eremophila alpestris). Chapter II focuses on hierarchical models that model and describe relationships between grassland bird density and anthropogenic and landscape features. 2) A large number of bird detections (>70) are needed to estimate density using distance sampling and collection of such quantity are often not feasible, particularly for cryptic species or species that naturally occur at low densities (Buckland et al. 2001). Occupancy models operate with far fewer data and are often used as a surrogate for bird abundance when there are fewer detections (MacKenzie and Nichols 2004). I used occupancy models that allow for the possibility of imperfect detection and species abundance to improve estimates of occurrence probability (Royal 2004). I focused species-specific analyses on grassland birds with few detections: Cassin’s sparrow (Peucaea cassinii), eastern meadowlark (Sturnella magna), and upland sandpiper (Bartramia longicauda). Chapter III uses a multi-season dynamic site occupancy model that incorporates bird abundance to better estimate occurrence probability. 3) When I considered the topographic relief of the study sites, the proposed design of the wind facility and its location within the central U.S. migratory corridor, I expanded the study to investigate raptor abundance and flight behavior (Hoover 2002, Miller 2008). I developed a new survey technique that improved the accuracy of raptor flight height estimates and compared seasonal counts and flight heights at the plateau rim and areas further inland. I used counts and flight behaviors to calculate species-specific collision risk indices for raptors based on topographic features. I focused species-specific analyses on raptors with the highest counts: American kestrel (Falco sparverius), northern harrier (Circus cyaneus), red-tailed hawk (Buteo jamaicensis), Swainson’s hawk (Buteo swainsoni), and turkey vulture (Cathartes aura). Chapter IV describes patterns of seasonal raptor abundance and flight behavior and how topography modulates collision risk with proposed wind energy turbines. 4) Finally, for completeness, in Chapter V I summarize morning point count data for all species and provide estimates of relative composition and species diversity with the Shannon-Wiener Diversity Index (Shannon and Weaver 1949).

17 WIND ENERGY↗

Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential, with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DISCRETE ELEMENT MODELING OF BLADE–STRIKE FREQUENCY AND SURVIVAL OF FISH PASSING THROUGH HYDROKINETIC TURBINES

Evaluating the consequences from blade-strike of fish on marine hydrokinetic (MHK) turbine blades is essential for incorporating environmental objectives into the integral optimization of machine performance. For instance, experience with conventional hydroelectric turbines has shown that innovative shaping of the blade and other machine components can lead to improved designs that generate more power without increased impacts to fish and other aquatic life. In this work, we used unsteady computational fluid dynamics (CFD) simulations of turbine flow and discrete element modeling (DEM) of particle motion to estimate the frequency and severity of collisions between a horizontal axis MHK tidal energy device and drifting aquatic organisms or debris. Two metrics are determined with the method: the strike frequency and survival rate estimate. To illustrate the procedure step-by-step, an exemplary case of a simple runner model was run and compared against a probabilistic model widely used for strike frequency evaluation. The results for the exemplary case showed a strong correlation between the two approaches. In the application case of the MHK turbine flow, turbulent flow was modeled using detached eddy simulation (DES) in conjunction with a full moving rotor at full scale. The CFD simulated power and thrust were satisfactorily comparable to experimental results conducted in a water tunnel on a reduced scaled (1:8.7) version of the turbine design. A cloud of DEM particles was injected into the domain to simulate fish or debris that were entrained into the turbine flow. The strike frequency was the ratio of the count of colliding particles to the crossing sample size. The fish length and approaching velocity were test conditions in the simulations of the MHK turbine. Comparisons showed that DEM-based frequencies tend to be greater than previous results from Lagrangian particles and probabilistic models, mostly because the DEM scheme accounts for both the geometric aspects of the passage event ---which the probabilistic method does--- as well as the fluid-particle interactions ---which the Lagrangian particle method does. The DEM-based survival rates were comparable to laboratory results for small fish but not for mid-size fish because of the considerably different turbine diameters. The modeling framework can be used for applications that aim at evaluating the biological performance of MHK turbine units during the design phase and to provide information to regulatory agencies needed for the environmental permitting process.

blade strike↗

Clinical Indication for Computed Tomography During Hepatic Arteriography (CTHA) in Addition to Dynamic CT Studies to Identify Hypervascularity of Hepatocellular Carcinoma

PurposeTo identify factors benefiting from computed tomography during hepatic arteriography (CTHA) in addition to dynamic CT studies at the preoperative evaluation of the hypervascularity of hepatocellular carcinoma (HCC).Materials and MethodsWe retrospectively divided 45 patients with HCC, who underwent both dynamic CT (dCT) and CTHA, into two groups based on the number of hypervascular HCCs identified on dCT and CTHA studies. In group A, the number of HCCs identified by dCT and CTHA was the same and additive CTHA had not been indicated. In group B, fewer HCCs were counted on dCT than on CTHA images, indicating that additive CTHA studies had been appropriate. We compared the patient characteristics, the serum alpha-fetoprotein level, and the tumor-liver contrast (TLC) of the main tumor on dCT scans of both groups. To identify factors alerting to the benefit of additional CTHA studies, we performed univariate logistic regression analysis. Statistically significant parameters were subjected to receiver operating characteristic analysis for obtaining the optimal cutoff value indicative of the benefit of CTHA.ResultsUnivariate analysis identified only the TLC of the main tumor on dCT images as a significant factor for the benefit of CTHA images (P < 0.01). At the optimal cutoff value for the TLC of the main tumor on dCT images (15.9 Hounsfield units), the sensitivity and specificity for the benefit of CTHA were 85.0 and 92.0%, respectively.ConclusionEvaluation of the TLC of the main tumor on dCT scans identifies patients in whom additive CTHA studies are beneficial.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Fully depleted CMOS pixel sensor development and potential applications

CMOS pixel sensors are often opposed to hybrid pixel sensors due to their very different sensitive layer. In standard CMOS imaging processes, a thin (about 20 μm) low resistivity epitaxial layer acts as the sensitive volume and charge collection is mostly driven by thermal agitation. In contrast, the so-called hybrid pixel technology exploits a thick (typically 300 μm) silicon sensor with high resistivity allowing for the depletion of this volume, hence charges drift toward collecting electrodes. But this difference is fading away with the recent availability of some CMOS imaging processes based on a relatively thick (about 50 μm) high resistivity epitaxial layer which allows for full depletion. This evolution extents the range of applications for CMOS pixel sensors where their known assets, high sensitivity and granularity combined with embedded signal treatment, could potentially foster breakthrough in detection performances for specific scientific instruments. One such domain is the Xray detection for soft energies, typically below 10 keV, where the thin sensitive layer was previously severely impeding CMOS sensor usage. Another application becoming realistic for CMOS sensors, is the detection in environment with a high fluence of non-ionizing radiation, such as hadron colliders. However, when considering highly demanding applications, it is still to be proven that micro-circuits required to uniformly deplete the sensor at the pixel level, do not mitigate the sensitivity and efficiency required. Prototype sensors in two different technologies with resistivity higher than 1 kΩ, sensitive layer between 40 and 50 μm and featuring pixel pitch in the range 25 to 50 μm, have been designed and fabricated. Various biasing architectures were adopted to reach full depletion with only a few volts. Laboratory investigations with three types of sources (X-rays, β-rays and infrared light) demonstrated the validity of the approach with respect to depletion, keeping a low noise figure. Especially, an energy resolution of about 400 eV for 5 keV X-rays was obtained for single pixels. The prototypes have then been exposed to gradually increased fluences of neutrons, from 10{sup 13} to 5x10{sup 14} neq/cm{sup 2}. Again laboratory tests allowed to evaluate the signal over noise persistence on the different pixels implemented. Currently our development mostly targets the detection of soft X-rays, with the ambition to develop a pixel sensor matching counting rates as affordable with hybrid pixel sensors, but with an extended sensitivity to low energy and finer pixel about 25 x 25 μm{sup 2}. The original readout architecture proposed relies on a two tiers chip. The first tier consists of a sensor with a modest dynamic in order to insure low noise performances required by sensitivity. The interconnected second tier chip enhances the read-out speed by introducing massive parallelization. Performances reachable with this strategy combining counting and integration will be detailed. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Compare linear-system solver and preconditioner stacks with emphasis on GPU performance and propose phase-2 NGP solver development pathway

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind project are Nalu-Wind, which is an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, and OpenFAST, which is a whole-turbine simulation code. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and a momentum equation for the velocity. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. In this report we evaluated GPU-performance baselines for the linear solvers in the Trilinos and hypre solver stacks using two representative Nalu-Wind simulations: an atmospheric boundary layer precursor simulation on a structured mesh, and a fixed-wing simulation using unstructured overset meshes. Both strong-scaling and weak-scaling experiments were conducted on the OLCF supercomputer Summit and similar proxy clusters. We focused on the performance of multi-threaded Gauss-Seidel and two-stage Gauss-Seidel that are extensions of classical Gauss-Seidel; of one-reduce GMRES, a communication-reducing variant of the Krylov GMRES; and algebraic multigrid methods that incorporate the afore-mentioned methods. The team has established that AMG methods are capable of solving linear systems arising from the fixed-wing overset meshes on CPU, a critical intermediate result for ExaWind FY20 Q3 and Q4 milestones. For the fixed-wing strong-scaling study (model with 3M grid-points), the team identified that Nalu-Wind simulations with the new Trilinos and hypre solvers scale to modest GPU counts, maintaining above 70% efficiency up to 6 GPUs. However, there still remain significant bottlenecks to performance: matrix assembly (hypre), AMG setup (hypre and Trilinos) In the weak-scaling experiments (going from 0.4M to 211M gridpoints), it's shown that the solver apply phases are faster on GPUs, but that Nalu-Wind simulation times grow, primarily due to the multigrid-setup process. Finally, based on the report outcomes, we propose a linear solver path-forward for the remainder of the ExaWind project. Near term, the NREL team will continue their work on GPU-based linear-system assembly. They will also investigate how the use of alternatives to the NVIDIA UVM (unified virtual memory) paradigm affects performance. Longer term, the NREL team will evaluate algorithmic performance on other types of accelerators and merge their improvements back to the main hypre repository branch. Near term, the Trilinos team will address performance bottlenecks identified in this milestone, such as implementing a GPU-based segregated momentum solve and reusing matrix graphs across linear-system assembly phases. Longer term, the Trilinos team will do detailed analysis and optimization of multigrid setup.

17 WIND ENERGY↗

A fixed mass method for the Kramers-Moyal expansion—Application to time series with outliers

Extraction of stochastic and deterministic components from empirical data—necessary for the reconstruction of the dynamics of the system—is discussed. We determine both components using the Kramers-Moyal expansion. In our earlier papers, we obtained large fluctuations in the magnitude of both terms for rare or extreme valued events in the data. Calculations for such events are burdened by an unsatisfactory quality of the statistics. In general, the method is sensitive to the binning procedure applied for the construction of histograms. Instead of the commonly used constant width of bins, we use here a constant number of counts for each bin. This approach—the fixed mass method—allows to include in the calculation events, which do not yield satisfactory statistics in the fixed bin width method. The method developed is general. To demonstrate its properties, here, we present the modified Kramers-Moyal expansion method and discuss its properties by the application of the fixed mass method to four representative heart rate variability recordings with different numbers of ectopic beats. These beats may be rare events as well as outlying, i.e., very small or very large heart cycle lengths. The properties of ectopic beats are important not only for medical diagnostic purposes but the occurrence of ectopic beats is a general example of the kind of variability that occurs in a signal with outliers. To show that the method is general, we also present results for two examples of data from very different areas of science: daily temperatures at a large European city and recordings of traffics on a highway. Using the fixed mass method, to assess the dynamics leading to the outlying events we studied the occurrence of higher order terms of the Kramers-Moyal expansion in the recordings. We found that the higher order terms of the Kramers-Moyal expansion are negligible for heart rate variability. This finding opens the possibility of the application of the Langevin equation to the whole range of empirical signals containing rare or outlying events. Note, however, that the higher order terms are non-negligible for the other data studied here and for it the Langevin equation is not applicable as a model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Scalability under a Power Bound using the GREMLINs Framework

With the move towards exascale, system and software developers will have to deal with issues of extreme parallelism. The system properties affected most by the increase in node and core count are the shared resources on node and across the system. The increase in parallelism leads to reduced memory and bandwidth when regarding individual cores. Since power is a limiting factor for supercomputers, and power is not fully utilized in current systems, overprovisioning compute resources is a viable approach to maximized power utilization. To maximize system performance in regard to these changing conditions, it is necessary to understand how resource restrictions impact performance and system behavior. For the purpose of understanding anticipated system properties the GREMLINs Framework was developed. The framework gives the opportunity to add power restrictions, hinder memory properties and introduce faults to study resilience, among others. These features give the opportunity to use current petascale technology to study problems system designers and software developers will have to face when moving towards exascale and beyond. This work describes the initial release of the GREMLINs Framework, developed for this work, and shows how it can be used to study the scaling behavior of proxy applications. These proxy applications represent a selection of HPC workloads important to the scientific community. The proxy applications studied are AMG2013, an algebraic multi-grid linear system solver, CoMD, a classical molecular dynamics proxy application and NEKBONE, an application that uses a high order spectral element method to solve the Navier-Stokes equations. The main interest of these studies lies in analysis regarding their power behavior at scale under a power bound. These findings show how the GREMLINs Framework can help systems and software designers to attain better application performance and can also be used as basis for CPU power balancing tools to use power more efficiently.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗