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At least 325 records · Page 18

Synthesis and Characterization of Uranium Complexes Supported by Substituted Aryldimethylsilylanilide Ligands

Here, we report the synthesis and characterization of substituted aryldimethylsilyldiisopropylanilide ligands and their respective bisamido complexes of U(III), (3,5-R 2 -PhMe 2 SiNDipp) 2 UI(dioxane) x (1, R = H, x= 0; 2, R = Me, x = 0; 3, R = t Bu, x = 1). We found that the steric bulk of the 3,5-R 2 -Ph ring affects the hapticity of the U–arene interaction. In the solid-state, 1 is a U–(η 6 -arene) complex, while 2 is a bis(U–(η 1 -arene)) complex. Theoretically calculated bond orders at PBE0 and PBE0-D3 levels of theory support these hapticity assignments. The 3,5- t Bu 2 -Ph rings of 3 are too bulky to interact with U and solid-state metrical parameters initially suggested a U–(η 1 -arene) interaction with one of the Dipp rings. However, bond order calculations show that this interaction is even weaker than in the previously reported ((PhMe 2 Si) 2 N) 3 U complex, leading to the conclusion that 3 is best described as a U–(η o -arene) complex. Molecular orbital analyses in conjunction with electron localization methods reveal that the U–(η 6 -arene) bonding in 1 is primarily electrostatic in nature. Some charge transfer takes place from the arene π orbitals to the U 6d/5f hybrid orbitals in addition to subtle δ-back-bonding. In 2 and 3, both π and δ interactions are substantially weaker, in agreement with the differences in the U–arene coordination modes. Surprisingly, attempts to generate less sterically bulky (3,5-R 2 -PhMe 2 SiNPh) 2 UI complexes results in disproportionation to homoleptic tetraamido (3,5-R 2 -PhMe 2 SiNPh) 4 U(IV) (4, R = H; 5, R = Me) complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Progression to Compatibility Evaluations in Flowing Molten Salts

Molten salt compatibility with structural alloys has been identified as a key issue for the development of Generation 3 concentrating solar power (CSP) systems with thermal storage. To accelerate this evaluation to pumped systems, the goal of this project was to conduct thermal convection loop (TCL) experiments with a peak temperature of ≥700°C and a typical temperature gradient of ~100°C. The experiments indicated that conventional ~16wt.%Cr Ni-based alloys are compatible up to 700°C with purified (i.e. low O) or dried (low H₂O) industrial-sourced Mg-K-Na chloride salt with <10 μm/yr loss. This two-year project was conducted based on the experimental and mechanistic understanding developed more than 60 years ago at Oak Ridge National Laboratory (ORNL). The first TCL experiment met the <15 μm/yr corrosion metric for this project with specimens of Ni-based alloy 600 exposed at 580°-700°C for 1000 h and post-exposure room temperature tensile tests showed minimal degradation. The second TCL experiment successfully deployed an electrochemical sensor from Argonne National Laboratory and had a peak temperature of 750°C but only ran for ~110 h due to a furnace failure. Both experiments used highly purified industrial-sourced salt with an O content of ~3 μg O/g salt and a Mg addition of 0.04 wt.%. In the second year, the Chloride Collective developed a more economical drying procedure such that the O content was much higher (>20,000 μg O/g salt). A third TCL experiment was conducted with a sensor and a peak temperature of 700°C using dried salt from the same industrial source and increased NaCl content (~20 wt.%). In addition to a 0.05% Mg addition to the salt, a Mg coupon was added in the coldest part of the loop which dissolved during the experiment. Again, small mass changes were noted for specimens of alloys 600 and C276 but the values were slightly higher than those measured in purified salt with Mg. A thin non-continuous and non-adherent oxide layer was deposited on most specimens containing Mg, Si and Al but Cr depletion also was observed. Both years included facilities qualification crucible experiments and then capsule experiments to confirm a baseline isothermal reaction rate. The first year capsule experiment led to the conclusion that the two-stage ORNL purification process using NH₄Cl and CCl₄ left the salt with a high Cl potential and a Mg addition (~0.05wt.%) was needed to lower the potential. The second year capsule experiments at 600° and 700°C found little difference in depth of attack for 0-0.25%Mg additions. In general, the complex reactions where salt can be trapped in the porous surface layer of metal indicated that mass change is an unreliable metric and average depth of Cr depletion is a better metric for assessing the extent of attack. These results have created a new baseline that is contrary to the recent published literature for chloride salts where mass losses have been reported that can be extrapolated to very significant annual metal loss rates. Chloride salt corrosion can be controlled and the results also indicate that salt purification to low O levels may not be necessary. However, additional TCL experiments are needed at different times and temperatures to generate important engineering information such as temperature dependent corrosion rates and reaction rate laws for extrapolation to long-term behavior and isolate the effect of salt additives and impurities.

36 MATERIALS SCIENCE↗

Autonomous Assessment and Predictive Capabilities for Low-Altitude Urban Flight Operations

The integration of unmanned aerial vehicles in the national airspace will introduce new vehicle types, technologies, and operational paradigms for which safety must be maintained and hazards mitigated. One approach is to attempt to design for possible hazards and unsafe incidents that can occur at different phases of flight (pre-flight, in-flight, and post-flight) and during ground operations. Another is to mitigate safety incidents by implementing changes to policies, procedures, regulations, and design to cover personnel, equipment, and aircraft during operations. These and other techniques, not described herein, are typically conservative or adhoc in that they reduce the likelihood of risk after safety incidents have occurred. In this work, the goal is to develop a more predictive capability to monitor and mitigate risk and hazards to safety “in-time” enough for decisions to be made. In line with NASA’s Aeronautics Mission Directorate Strategic Thrust 5 [1] (In-Time System-Wide Safety Assurance), the System-Wide Safety (SWS) project under which this work falls, is developing and demonstrating innovative and safety-oriented solutions that enable modernization and aviation transformation. To that effect, this work will detail data-driven efforts on the SWS project to develop a number of safety-critical services for in-time monitoring and mitigation of hazards to low-altitude flight operations. First, hazards to these operations are identified based on previous work by NASA [2,3] and others in the aerospace industry. These hazards include (i) unsafe proximity to other vehicles, property, and people on the ground, (ii) critical system failures such as communication signal/GPS loss, unexpected propulsion system degradation, engine/power failure, and (iii) operational/environmental issues such as severe weather and gusty winds. For these hazards, safety metrics, which can be quantified and assessed are defined, models to monitor and predict them are developed, and flight test data is generated to develop, validate, and test these models, considering the complex interplay of the different hazards that define them [4-6]. In addition, the uncertainty in the non-deterministic effects that cannot be modeled nor predicted and unknown unknowns that arise after design/testing and during operations must be handled in rigorous manner. As a result, for each of the developed safety metrics, their dependencies on one another are characterized and a framework for handling the uncertainties inherent in the modeling, algorithms, and measurements required for prediction is also developed [7]. To that effect, this presentation will describe the safety metrics and services already developed and underway under the System-Wide Safety project that utilize data-driven techniques for the identification of anomalies, precursors, and trends (APTs) to monitor and mitigate hazards to safety, in-time, for urban flight operations in low-altitude airspace.

Okolo, Wendy A.↗

A Contrast in Use of Metrics in Earth Science Data Systems

In recent years there has been a surge in the number of systems for processing, archiving and distributing remotely sensed data. Such systems, working independently as well as in collaboration, have been contributing greatly to the advances in the scientific understanding of the Earth system, as well as utilization of the data for nationally and internationally important applications. Among such systems, we consider those that are developed by or under the sponsorship of NASA to fulfill one of its strategic objectives: "Study Earth from space to advance scientific understanding and meet societal needs." NASA's Earth science data systems are of varying size and complexity depending on the requirements they are intended to meet. Some data systems are regarded as NASA's "Core Capabilities" that provide the basic infrastructure for processing, archiving and distributing a set of data products to a large and diverse user community in a robust and reliable manner. Other data systems constitute "Community Capabilities". These provide specialized and innovative services to data users and/or research products offering new scientific insight. Such data systems are generally supported by NASA through peer reviewed competition. Examples of Core Capabilities are 1. Earth Observing Data and Information System (EOSDIS) with its Distributed Active Archive Centers (DAACs), Science Investigator-led Processing Systems (SIPSs), and the EOS Clearing House (ECHO); 2. Tropical Rainfall Measurement Mission (TRMM) Science Data and Information System (TSDIS); 3. Ocean Data Processing System (ODPS); and 4. CloudSat Data Processing Center. Examples of Community Capabilities are projects under the Research, Education and Applications Solutions Network (REASON), and Advancing Collaborative Connections for Earth System Science (ACCESS) Programs. In managing these data system capabilities, it is necessary to have well-established goals and to measure progress relative to them. Progress is measured through "metrics", which can be a combination of quantitative as well as qualitative assessments. The specific metrics of interest depend on the user of the metrics as well as the type of data system. The users of metrics can be data system managers, program managers, funding agency or the public. Data system managers need metrics for assessing and improving the performance of the system and for future planning. Program managers need metrics to assess progress and the value of the data systems sponsored by them. Also, there is a difference in the metrics needed for core capabilities that tend to be more complex, larger and longer-term compared to community capabilities and the community capabilities that tend to be simpler, smaller and shorter-term. Even among community capabilities there are differences; hence the same set of metrics does not apply to all. Some provide data products to users, some provide services that enable better utilization of data or interoperability among other systems, and some are a part of a larger project where provision of data or services is only a minor activity. There is also a contrast between metrics used for internal and external purposes. Examples of internal purposes are: ensuring that the system meets its requirements, and planning for evolution and growth. Examples of external purposes are: providing to sponsors indicators of success of the systems, demonstrating the contributions of the system to overall program success, etc. This paper will consider EOSDIS, REASON and ACCESS programs to show the various types of metrics needed and how they need to be tailored to the types of data systems while maintaining the overall management goals of measuring progress and contributions made by the data systems.

Ramapriyan, Hampapuram↗

A combined theoretical-experimental investigation of thermal transport in low-dose irradiated thorium dioxide

During reactor operation, nuclear fuels are subject to extreme temperature and irradiation conditions which can significantly degrade the fuel's thermal transport properties. The reduction in thermal conductivity of the fuel as a result of irradiation-induced lattice defects is arguably the most important fuel performance metric in regard to reactor efficiency and safety. Because thorium dioxide (ThO2) is suitable as a model system for more complex materials such as UO2 and its mixed oxides, we present a theoretical investigation of thermal conductivity reduction seen in defect-bearing thorium dioxide and compare directly to experimental measurements. Phonon-mediated thermal transport of the fuel is modeled by a solution to the Boltzmann transport equation (BTE) for phonons. A cluster dynamics (CD) model for lattice defect evolution during irradiation predicts defect densities which are used as input to the BTE for modeling phonon-defect scatterings. Phonon scatterings by lattice defects include those from point defects and vacancy clusters and interstitial clusters of various sizes. The CD model is benchmarked against structural defect characterization of irradiated thorium dioxide using electron microscopy. Thermal conductivity predicted by the BTE model is compared to measured values for irradiated thorium dioxide specimens below room temperature to isolate effects of phonon-defect scattering from intrinsic 3-phonon processes, which dominate at higher temperatures. The computed conductivity values are in partial agreement at temperatures close to room temperature while slight deviations are observed at the lowest measured temperatures, suggesting that implemented phonon-defect scattering cross-section expressions may not be adequate for low temperatures. The presented work provides a necessary investigation of the influence of irradiation induced defects on fuel performance and represents a first step toward a full characterization of phonon mediated thermal transport in irradiated materials with complex defect microstructure.

36 MATERIALS SCIENCE↗

Object-space optimization of tomographic reconstructions for additive manufacturing

Volumetric 3D printing motivated by computed axial lithography enables rapid printing of homogeneous parts but requires a high dimensionality gradient-descent optimization to calculate image sets. Here we introduce a new, simpler approach to image-computation that algebraically optimizes a model of the printed object, significantly improving print accuracy of complex parts under imperfect material and optical precision by improving optical dose contrast between the target and surrounding regions. Quality metrics for volumetric printing are defined and shown to be significantly improved by the new algorithm. The approach is extended beyond binary printing to grayscale control of conversion to enable functionally graded materials. The flexibility of the technique is digitally demonstrated with realistic projector point spread functions, printing around occluding structures, printing with restricted angular range, and incorporation of materials chemistry such as inhibition. Finally, simulations show that the method facilitates new printing modalities such as printing into flat, rather than cylindrical packages to extend the applications of volumetric printing.

36 MATERIALS SCIENCE↗

Operational Experience of the NML Cryogenic Plant at the FAST Test Facility

The NML cryogenic plant cools two individually cryostated superconducting radio frequency (SRF) capture cavities and one prototype ILC cryomodule with eight SRF cavities. This complex accelerates electrons at 150 MeV for the Integrable Optics Test Accelerator (IOTA) ring, located at the Fermilab Accelerator Science and Technology (FAST) facility. The cryogenic plant is composed of two nitrogen precooled Tevatron satellite refrigerators, two Mycom 2016C compressors, a cryogenic distribution system, a Frick purifier compressor, two charcoal bed adsorber purifiers, and a liquid ring vacuum pump with a roots booster. The SRF cavities are immersed in a 2.0 K liquid helium bath, shielded with a 5 K gaseous helium shield and a liquid nitrogen cooled thermal shield. Since 2019, this R&D accelerator complex has gone through four science runs with an average duration of 12 months. Operational experience for each run, availability metrics, performance data and common outages are presented in this paper.

Wallace, Timothy [Fermilab] (ORCID:000900051589302↗

Solar filament eruptions and energetic particle events

The 1981 December 5 solar filament eruption that is associated with an energetic (E greater than 50 MeV) particle event observed at 1 AU. The eruption was photographed in H-alpha and was observed by the Solwind whitelight coronagraph on P78-1. It occurred well away from any solar active region and was not associated with an impulsive microwave burst, indicating that magnetic complexity and a detectable impulsive phase are not required for the production of a solar energetic particle (SEP) event. No metric type II or IV emission was observed, but an associated interplanetary type II burst was detected by the low-frequency radio experiment on ISEE 3. The December 5 and two other SEP events lacking evidence for low coronal shocks had unusually steep energy spectra (gamma greater than 3.5). In terms of shock acceleration, this suggests that shocks formed relatively high in the corona may produce steeper energy spectra than those formed at lower altitudes. It is noted that the filament itself maybe one source of the ions accelerated to high energies, since it is the only plausible coronal source of the He(+) ions observed in SEP events.

Kahler, S. W.↗

A new machine classification method applied to human peripheral blood leukocytes

Human beings judge images by complex mental processes, whereas computing machines extract features. By reducing scaled human judgments and machine extracted features to a common metric space and fitting them by regression, the judgments of human experts rendered on a sample of images may be imposed on an image population to provide automatic classification.

Rorvig, Mark E.↗

Taxi Time Prediction at Charlotte Airport Using Fast-Time Simulation and Machine Learning Techniques

Accurate taxi time prediction can be used for more efficient runway scheduling to increase runway throughput and reduce taxi times and fuel consumptions on the airport surface. This paper describes two different approaches to predicting taxi times, which are a data-driven analytical method using machine learning techniques and a fast-time simulation-based approach. These two taxi time prediction methods are applied to realistic flight data at Charlotte Douglas International Airport (CLT) and assessed with actual taxi time data from the human-in-the-loop simulation for CLT airport operations using various performance measurement metrics. Based on the preliminary results, we discuss how the taxi time prediction accuracy can be affected by the operational complexity at this airport and how we can improve the fast-time simulation model for implementing it with an airport scheduling algorithm in real-time operational environment.

Lee, Hanbong↗

Forward for the new edition of: “What Every Engineer Should Know About Risk Engineering and Management"

In aerospace and engineering in general, the major metrics are capability, cost, and safety/risk. With the increasingly rapid emergence and utilization of new technologies and systems of increasing complexity, ensuring safety becomes more difficult. The technology and practice/applications of safety/risk technologies require updating in concert with capability and systems technology changes. Hence the new, updated edition of this risk engineering book. Major changes in technology and applications, now and going forward, increasingly involve artificial intelligence (AI)/autonomy and complex systems, which are rapidly developing and moving targets when it comes to risk/safety analysis. These introduce both new risks and safety issues, and they alter more usual ones. The current reality is that often the best AI is when it is “Black Boxed”, developed “independently”, without detailed human understanding of how and by what processes decisions and results are produced. There are ongoing efforts to make the AI processes more understandable by humans, with results to be determined. Also, trusted and true autonomy is free of human intervention, which would require machines to ideate to solve in real time issues that arise due to unknown unknowns and even known unknowns. Machines using generative adversarial network (GANs) and other approaches are beginning to ideate. Overall, the capabilities and practice of AI/autonomy utilization is a work in progress with the rate of progress substantial and the impacts upon system risk/safety major.

Dennis M. Bushnell↗

Expanded Signal to Noise Ratio Estimates for Validating Next-Generation Satellite Sensors in Oceanic, Coastal, and Inland Waters

The launch of the NASA Plankton, Aerosol, Cloud, ocean Ecosystem (PACE) and the Surface Biology and Geology (SBG) satellite sensors will provide increased spectral resolution compared to existing platforms. These new sensors will require robust calibration and validation datasets, but existing field-based instrumentation is limited in its availability and potential for geographic coverage, particularly for coastal and inland waters, where optical complexity is substantially greater than in the open ocean. The minimum signal-to-noise ratio (SNR) is an important metric for assessing the reliability of derived biogeochemical products and their subsequent use as proxies, such as for biomass, in aquatic systems. The SNR can provide insight into whether legacy sensors can be used for algorithm development as well as calibration and validation activities for next-generation platforms. We extend our previous evaluation of SNR and associated uncertainties for representative coastal and inland targets to include the imaging sensors PRISM and AVIRIS-NG, the airborne-deployed C-AIR radiometers, and the shipboard HydroRad and HyperSAS radiometers, which were not included in the original analysis. Nearly all the assessed hyperspectral sensors fail to meet proposed criteria for SNR or uncertainty in remote sensing reflectance (R rs ) for some part of the spectrum, with the most common failures (>20% uncertainty) below 400 nm, but all the sensors were below the proposed 17.5% uncertainty for derived chlorophyll-a. Instrument suites for both in-water and airborne platforms that are capable of exceeding all the proposed thresholds for SNR and R rs uncertainty are commercially available. Thus, there is a straightforward path to obtaining calibration and validation data for current and next-generation sensors, but the availability of suitable high spectral resolution sensors is limited.

signal-to-noise ratio↗

Lighting Policy Options to Incentivize the Circular Economy

Energy codes and energy efficiency policy are primed for significant shifts in the coming decade. Consumers are increasingly asking manufacturers to take responsibility for products over the course of the product lifespan, including at end-of-life. Consumer demand for social and environmental responsibility may push new codes and policies that incentivize the circular economy. Within the lighting sector, for example, rapid innovations have created large energy savings but also created a complex waste stream. Traditional energy code approaches to lighting efficiency have considered only lighting power density or energy-based metrics. Shifting codes and policy to consider environmental impacts of the product lifecycle could include circular economy mechanisms such as product deposits or service-based business models. In this paper we consider the possible structures for both codes and policies, and provide an analysis of the merits of each policy using life cycle assessment and sustainability index (SI).

Dillon, Heather↗

Experiments and numerical modeling of surrogate droplet combustion for a 93 octane gasoline calibration fuel

Gasoline is the world’s most prolific liquid transportation fuel for ground transportation vehicles. Yet, a fundamental understanding of its burning characteristics is still lacking. Complicating this matter is the highly multicomponent nature of gasoline (comprised of hundreds of chemical species) and the seasonable variability of its composition due to variations in the crude oil feedstocks used in refining. The need to bring order to this complex problem has led to development of calibration fuels (Tier II in presented study) which on average will provide repeatable metrics that replicate performance of refined gasoline for various engine designs. This study presents results of experiments using the configuration of an isolated droplet to study the combustion dynamics of calibration fuel and three different surrogates (S4, S5, S6) for the calibration fuel. Droplet burning is under microgravity conditions, where gas transport is determined entirely by fuel evaporation in order to promote spherical symmetry in the burning process. The initial droplet diameters ranged between 0.55 mm and 0.60 mm. The droplets were spark-ignited and their burning histories were recorded by digital video cameras to obtain quantitative data. For each fuel, the evolutions of droplet, flame, and soot-shell diameters were measured to calculate the burn rates, flame-droplet diameter ratios (FSR) and soot-droplet diameter ratios. Additionally, a detailed numerical modeling is presented. This simulation includes multicomponent phase equilibrium, unsteady gas and liquid transport, radiative heat transfer, internal liquid diffusion and detailed combustion chemistry of different fuels during their burning process. Experiment results show that the calibration fuel and surrogates have a close burn rates and FSR, and S5 presents a relatively similar results with calibration fuel. Predictions from the numerical simulation using the surrogate are compared with experiment measurements, which showed a good agreement with the experiment results, including the droplet burning rate and FSR.

Guo, Songtao↗

Measurement and analysis of GPU-accelerated applications with HPCToolkit

To address the challenge of performance analysis on the US DOE’s forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications. To help developers understand the performance of accelerated applications as a whole, HPCToolkit’s measurement and analysis tools attribute metrics to calling contexts that span both CPUs and GPUs. To measure GPU-accelerated applications efficiently, HPCToolkit employs a novel wait-free data structure to coordinate monitoring and attribution of GPU performance. To help developers understand the performance of complex GPU code generated from high-level programming models, HPCToolkit constructs sophisticated approximations of call path profiles for GPU computations. To support fine-grained analysis and tuning, HPCToolkit uses PC sampling and instrumentation to measure and attribute GPU performance metrics to source lines, loops, and inlined code. To supplement fine-grained measurements, HPCToolkit can measure GPU kernel executions using hardware performance counters. To provide a view of how an execution evolves over time, HPCToolkit can collect, analyze, and visualize call path traces within and across nodes. Finally, on NVIDIA GPUs, HPCToolkit can derive and attribute a collection of useful performance metrics based on measurements using GPU PC samples. Here, we illustrate HPCToolkit’s new capabilities for analyzing GPU-accelerated applications with several codes developed as part of the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗

Wind ramp events validation in NWP forecast models during the second Wind Forecast Improvement Project (WFIP2) using the Ramp Tool and Metric (RT&M)

The second Wind Forecast Improvement Project (WFIP2) is a multi-agency field campaign held in the Columbia Gorge area (October 2015 - March 2017). The main goal of the project is to understand and improve the forecast skill of numerical weather prediction (NWP) models in complex terrain, particularly beneficial for the wind energy industry. This region is well-known for its excellent wind resource. One of the biggest challenges for wind power production is the accurate forecasting of wind ramp events (large changes of generated power over short periods of time). Poor forecasting of the ramps requires large and sudden adjustments in conventional power generation, ultimately increasing the costs of power. A Ramp Tool and Metric (RT&M) was developed during the first WFIP experiment, held in the U.S. Great Plains (September 2011 - August 2012). The RT&M was designed to explicitly measure the skill of NWP models at forecasting wind ramp events. Here we apply the RT&M to 80-m (turbine hub-height) wind speeds measured by 19 sodars and 3 lidars, and to forecasts from the High Resolution Rapid Refresh (HRRR), 3-km, and from the High Resolution Rapid Refresh Nest (HRRRNEST), 750-m horizontal grid spacing, models. The diurnal and seasonal distribution of ramp events are analyzed, finding a noticeable diurnal variability for spring and summer but less for fall and especially winter. Also, winter has fewer ramps compared to the other seasons. The model skill at forecasting ramp events, including the impact of the modification to the model physical parameterizations, was finally investigated.

Djalalova, Irina V.↗

RT-Syn: A real-time software system generator

This paper presents research into providing highly reusable and maintainable components by using automatic software synthesis techniques. This proposal uses domain knowledge combined with automatic software synthesis techniques to engineer large-scale mission-critical real-time software. The hypothesis centers on a software synthesis architecture that specifically incorporates application-specific (in this case real-time) knowledge. This architecture synthesizes complex system software to meet a behavioral specification and external interaction design constraints. Some examples of these external constraints are communication protocols, precisions, timing, and space limitations. The incorporation of application-specific knowledge facilitates the generation of mathematical software metrics which are used to narrow the design space, thereby making software synthesis tractable. Success has the potential to dramatically reduce mission-critical system life-cycle costs not only by reducing development time, but more importantly facilitating maintenance, modifications, and extensions of complex mission-critical software systems, which are currently dominating life cycle costs.

Setliff, Dorothy E.↗