Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “stream stability”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis

A mixed-valence oxotrimer metal–organic framework (MOF), Ni-MIL-127, with a fully coordinated nickel atom and two iron atoms in the inorganic node, generates a missing linker defect upon thermal treatment in helium (>473 K) to engender an open coordination site on nickel which catalyzes propylene oligomerization devoid of any cocatalysts or initiators. This catalyst is stable for ~20 h on stream at 500 kPa and 473 K, unprecedented for this chemistry. The number of missing linkers on synthesized and activated Ni-MIL-127 MOFs is quantified using temperature-programmed oxidation, 1 H nuclear magnetic resonance spectroscopy, and X-ray absorption spectroscopy to be ~0.7 missing linkers per nickel; thus, a majority of Ni species in the MOF framework catalyze propylene oligomerization. In situ NO titrations under reaction conditions enumerate ~62% of the nickel atoms as catalytically relevant to validate the defect density upon thermal treatment. Propylene oligomerization rates on Ni-MIL-127 measured at steady state have activation energies of 55–67 kJ mol –1 from 448 to 493 K and are first-order in propylene pressures from 5 to 550 kPa. Density functional theory calculations on cluster models of Ni-MIL-127 are employed to validate the plausibility of the missing linker defect and the Cossee–Arlman mechanism for propylene oligomerization through comparisons between apparent activation energies from steady-state kinetics and computation. Here this study illustrates how MOF precatalysts engender defective Ni species which exhibit reactivity and stability characteristics that are distinct and can be engineered to improve catalytic activity for olefin oligomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Glacier and Ice Shelves Studies Using Satellite SAR Interferometry

Satellite radar interferometry is a powerful technique to measure the surface velocity and topography of glacier ice. On ice shelves, a quadruple difference technique separates tidal motion from the steady creep flow deformation of ice. The results provide a wealth of information about glacier grounding lines , mass fluxes, stability, elastic properties of ice, and tidal regime. The grounding line, which is where the glacier detaches from its bed and becomes afloat, is detected with a precision of a few tens of meters. Combining this information with satellite radar altimetry makes it possible to measure glacier discharge into the ocean and state of mass balance with greater precision than ever before, and in turn provide a significant revision of past estimates of mass balance of the Greenland and Antarctic Ice Sheets. Analysis of creep rates on floating ice permits an estimation of basal melting at the ice shelf underside. The results reveal that the action of ocean water in sub-ice-shelf cavities has been largely underestimated by oceanographic models and is the dominant mode of mass release to the ocean from an ice shelf. Precise mapping of grounding line positions also permits the detection of grounding line migration, which is a fine indicator of glacier change, independent of our knowledge of snow accumulation and ice melting. This technique has been successfully used to detect the rapid retreat of Pine Island Glacier, the largest ice stream in West Antarctica. Finally, tidal motion of ice shelves measured interferometrically provides a modern, synoptic view of the physical processes which govern the formation of tabular icebergs in the Antarctic.

Rignot, Eric↗
DOE OSTI2021

Optimized Carbon Fiber Intermediate Development to Enable High-Volume Manufacturing of Lightweight Automotive Composites

The ongoing pursuit of improved fuel economy and reduced greenhouse gas emissions has resulted in sustained interest for lightweight materials technologies. In this context, carbon fiber composites have captured the imagination of automotive engineers due to the potential to achieve substantial mass reduction when compared to traditional steel construction. That stated, the use of carbon fiber composites in automotive has been limited for the most part to premium supercars and other derivative platforms. In these cases, manufacturing costs are less of an obstacle to implementation, and the performance benefits of carbon fiber have enabled production of structures offering more than 50% weight savings. In practice, translating these low-volume demonstrations onto high-volume vehicle platforms has remained challenging. This can be attributed to several factors, with the absence of suitable high throughput production methodologies being a key impediment. To date, structural, crash critical components have relied upon manufacturing techniques born out of the aerospace industry. This has created a disconnect between automotive production systems that are accustomed to manufacturing multiple parts per minute and the aerospace technologies that have cycle times in the order of hours. Consequently, the focus of this project is the development of manufacturing process technology for carbon fiber composites that can support a mainstream vehicle program at an assumed throughput of 100,000 vehicles per year. In practice, this translates to a part-to-part cycle time of less than 3 minutes. Project participation included contributions from a broad range of academic, industrial and national lab partners. The primary scope of work, being the development of new carbon fiber epoxy compounds that are stable at room temperature and suited to high throughput automated processing. For project management, the work streams were divided into six key areas, with the lead organization in parentheses. • Carbon fiber/epoxy materials formulation development and scale up (Dow) • Simulation of discontinuous near isotropic meso-structure intermediates (Purdue) • Simulation of mechanical performance of compression molded components (Purdue) • Meso-Scale morphological analysis and correlation with structural performance (UTK) • Paint and adhesion durability analysis (MSU) • Demonstrator part design, prototype production, and validation testing (Ford). The primary goal at the commencement of the project was development of a chopped carbon fiber sheet molding compound (SMC) that offered a three times improvement in tensile modulus over a comparable glass-based SMC. In addition to meeting mechanical performance targets, the resin kinetics were modified to achieve a processing cycle time of less than 3 minutes. Other critical-to-quality (CTQ) specifications were also stipulated to account for a broad range of materials and processing characteristics. To achieve the above, staff scientists at Dow Chemical created an extensive series of new epoxy blends for testing and validation. Throughout this development, a key challenge was attaining material performance goals without impacting processing behavior and paintability of finished components. The latter required a new internal mold release system being developed by Dow that was designed to complement the kinetics of the rapid cure epoxy. As a complement to work studies at the industrial partners, the teams from academia executed a series of analytical and experimental studies to investigate potential factors influencing CF-SMC performance. Unit cell models were developed to capture the meso-scale representations of the fiber matrix architecture. Results of this analysis and subsequent morphological investigations led to the design of a novel composite derivative comprising carbon fiber platelets embedded in an epoxy matrix; the platelet size and aspect ratio playing significant role in final composite properties. This approach was a departure from previous research in CF-SMC development whereby bulk filamentization or disassembly of the carbon fiber rovings had been considered the most effective means of achieving both fiber wet through and wet-out. As the course of the academia studies progressed, the aspect ratio of the fiber constituents was further optimized before finalizing material attributes and processing conditions. For the purposes of technology validation, the Ford team led a work stream devoted to the design, fabrication and testing of demonstration components. The carbon fiber SMC material has the potential to displace numerous stampings and castings on an automotive structure but ultimately vehicle closure applications were selected to showcase the abilities of the CF-SMC to achieve both mass reduction and business case for large complex structures. Using target properties established by the Dow staff scientists, the complete closure system for a full-size sedan decklid and a mid-size wagon liftgate were engineered. Prototypes for both applications were fabricated using production representative processing methods to allow for physical testing and performance validation of the CF-SMC structures. Following completion of a testing program that concluded with a FMVSS301 55 mph offset rear crash, the CF-SMC formulation was declared by the Ford team to have met all engineering requirements. To summarize, the joint development activities during this project led to significant technical breakthroughs and achievement of all milestones. The result was the development of a novel, tack-free carbon fiber molding compound that is suited to automated processing. This combined room temperature stability, fast cure kinetics, and internal mold release system facilitates cycle times that are conducive to high-volume production. The VORAFUSE M6400 successfully passed technology validation at Ford and is now eligible for consideration on future production commercial vehicle programs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Technetium Incorporation in Glass for the Hanford Tank Waste Treatment and Immobilization Plant

A priority of the United States Department of Energy (U.S. DOE) is to dispose of nuclear wastes accumulated in 177 underground tanks at the Hanford Nuclear Reservation in eastern Washington State. These nuclear wastes date from the Manhattan Project of World War II and from plutonium production during the Cold War. The DOE plans to separate high-level radioactive wastes from low activity wastes and to treat each of the waste streams by vitrification (immobilization of the nuclides in glass) for disposal. The immobilized low-activity waste will be disposed of here at Hanford and the immobilized high-level waste at the national geologic repository. Included in the inventory of highly radioactive wastes is large volumes of 99Tc (~9 × 10E2 TBq or ~2.5 × 104 Ci or ~1500 kg). A problem facing safe disposal of Tc-bearing wastes is the processing of waste feed into in a chemically durable waste form. Technetium incorporates poorly into silicate glass in traditional glass melting. It readily evaporates during melting of glass feeds and out of the molten glass, leading to a spectrum of high-to-low retention (ca. 20 to 80%) in the cooled glass product. DOE-ORP currently has a program at Pacific Northwest National Laboratory (PNNL), in the Department of Materials Science and Engineering at Rutgers University and in the School of Mechanical and Materials Engineering at Washington State University that seeks to understand aspects of Tc retention by means of studying Tc partitioning, molten salt formation, volatilization pathways, and cold cap chemistry. Another problem involves the stability of Tc in glass in both the national geologic repository and on-site disposal after it has been immobilized. The major environmental concern with 99Tc is its high mobility in addition to a long half-life (2.1×105 yrs). The pertechnetate ion (TcO4-) is highly soluble in water and does not adsorb well onto the surface of minerals and so migrates nearly at the same velocity as groundwater. Long-term corrosion of glass waste forms is an area of current interest to the DOE, but attention to the release of Tc from glass has been little explored. It is expected that the release of Tc from glass should be highly dependent on the local glass structure as well as the chemistry of the surrounding environment, including groundwater pH. Though the speciation of Tc in glass has been previously studied, and the Tc species present in waste glass have been previously reported, environmental Tc release mechanisms are poorly understood. The recent advances in Tc chemistry that have given rise to an understanding of incorporation in the glass giving rise to significantly higher single-pass retention during vitrification are presented. Additionally, possible changes to the baseline flowsheet that allow for relatively minor volumes of Tc reporting to secondary waste treatment will be discussed.

Kruger, Albert A.↗
NASA NTRS2018

Nonlinear Evolution and Breakdown of Azimuthally Compact Crossflow Vortex Pattern over a Yawed Cone

Hypersonic boundary-layer flows over a circular cone at moderate angle of incidence can support strong crossflow instability in between the windward and leeward rays on the plane of symmetry. Due to the more efficient excitation of stationary crossflow vortices by surface roughness, a possible path to transition in such flows corresponds to rapid amplification of the high-frequency secondary instabilities of finite amplitude stationary crossflow vortices. In the present paper, the previous analyses of crossflow instability over a 7- degree half-angle, yawed circular cone in a Mach 6 free stream have been extended to the nonlinear evolution of azimuthally localized crossflow vortex packets and the amplification characteristics and nonlinear breakdown of high-frequency secondary instabilities associated with those packets. A comparison between plane marching PSE and direct Navier-Stokes simulations (DNS) reveals favorable agreement in regard to mode shapes, most amplified disturbance frequencies, and N-factor evolution. In contrast, the quasi-parallel predictions are found to result in severe underprediction of the N-factors. The direct numerical simulations also indicate that the breakdown of secondary instabilities in a 3D hypersonic boundary layer shares certain common features with the previous computations of crossflow transition over subsonic swept wings.

Vortex structure↗
NASA NTRS2012

The Impact of Dry Saharan Air on Tropical Cyclone Intensification

The controversial role of the dry Saharan Air Layer (SAL) on tropical storm intensification in the Atlantic will be addressed. The SAL has been argued in previous studies to have potential positive influences on storm development, but most recent studies have argued for a strong suppressing influence on storm intensification as a result of dry air, high stability, increased vertical wind shear, and microphysical impacts of dust. Here, we focus on observations of Hurricane Helene (2006), which occurred during the NASA African Monsoon Multidisciplinary Activities (NAMMA) experiment. Satellite and airborne observations, combined with global meteorological analyses depict the initial environment of Helene as being dominated by the SAL, although with minimal evidence that the SAL air actually penetrated to the core of the disturbance. Over the next several days, the SAL air quickly moved westward and was gradually replaced by a very dry, dust-free layer associated with subsidence. Despite the wrapping of this very dry air around the storm, Helene intensified steadily to a Category 3 hurricane suggesting that the dry air was unable to significantly slow storm intensification. Several uncertainties remain about the role of the SAL in Helene (and in tropical cyclones in general). To better address these uncertainties, NASA will be conducting a three year airborne campaign called the Hurricane and Severe Storm Sentinel (HS3). The HS3 objectives are: To obtain critical measurements in the hurricane environment in order to identify the role of key factors such as large-scale wind systems (troughs, jet streams), Saharan air masses, African Easterly Waves and their embedded critical layers (that help to isolate tropical disturbances from hostile environments). To observe and understand the three-dimensional mesoscale and convective-scale internal structures of tropical disturbances and cyclones and their role in intensity change. The mission objectives will be achieved using two Global Hawk (GH) Unmanned Airborne Systems (UASs) with separate comprehensive environmental and over-storm payloads. The GH flight altitudes (>16.8 km) allow overflights of most convection and sampling of upper-tropospheric winds. Deployments from Goddard s Wallops Flight Facility and ~26-hour flight durations will provide coverage of the entire Atlantic Ocean basin, and on-station times up to 5-22 h depending on storm location. Deployments will be in September of 2012 and from late-August to late- September 2013-2014, with up to eleven 26-h flights per deployment.

Braun, Scott A.↗
DOE OSTI2015

Technetium incorporation in glass for the Hanford Tank Waste treatment and immobilization plant - 15066

A priority of the United States Department of Energy (U.S. DOE) is to dispose of nuclear wastes accumulated in 177 underground tanks at the Hanford Nuclear Reservation in eastern Washington State. These nuclear wastes date from the Manhattan Project of World War II and from plutonium production during the Cold War. The DOE plans to separate high-level radioactive wastes from low activity wastes and to treat each of the waste streams by vitrification (immobilization of the nuclides in glass) for disposal. The immobilized low-activity waste will be disposed of here at Hanford and the immobilized high-level waste at the national geologic repository. Included in the inventory of highly radioactive wastes is large volumes of {sup 99}Tc (∼9 x 10 E2 TBq or ∼2.5 x 10{sup 4} Ci or ∼1500 kg). A problem facing safe disposal of Tc-bearing wastes is the processing of waste feed into in a chemically durable waste form. Technetium incorporates poorly into silicate glass in traditional glass melting. It readily evaporates during melting of glass feeds and out of the molten glass, leading to a spectrum of high-to-low retention (ca. 20 to 80%) in the cooled glass product. DOE-ORP currently has a program at Pacific Northwest National Laboratory (PNNL), in the Department of Materials Science and Engineering at Rutgers University and in the School of Mechanical and Materials Engineering at Washington State University that seeks to understand aspects of Tc retention by means of studying Tc partitioning, molten salt formation, volatilization pathways, and cold cap chemistry. Another problem involves the stability of Tc in glass in both the national geologic repository and on-site disposal after it has been immobilized. The major environmental concern with {sup 99}Tc is its high mobility in addition to a long half-life (2.1 x 10{sup 5} yrs). The pertechnetate ion (TcO{sup 4-}) is highly soluble in water and does not adsorb well onto the surface of minerals and so migrates nearly at the same velocity as groundwater. Long-term corrosion of glass waste forms is an area of current interest to the DOE, but attention to the release of Tc from glass has been little explored. It is expected that the release of Tc from glass should be highly dependent on the local glass structure as well as the chemistry of the surrounding environment, including groundwater pH. Though the speciation of Tc in glass has been previously studied, and the Tc species present in waste glass have been previously reported, environmental Tc release mechanisms are poorly understood. The recent advances in Tc chemistry that have given rise to an understanding of incorporation in the glass giving rise to significantly higher single-pass retention during vitrification are presented. Additionally, possible changes to the baseline flowsheet that allow for relatively minor volumes of Tc reporting to secondary waste treatment will be discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Modeling and Analysis of Wind Turbine Wake Vortex Evolution Due to Time-Constant Spatial Variations in Atmospheric Flow

Modern utility-scale wind turbines are evolving toward larger, lighter, and more flexible designs to meet the growing demand for renewable energy while minimizing logistical costs. However, these advancements in lightweight design result in heightened aeroelastic sensitivity, leading to complex interactions which affect the rotor’s capacity to withstand aerodynamic loading and the cascading effects that manifest in the wake’s vortex-structure evolution under variable atmospheric conditions. In this paper, we analyze the influence of stream-wise fluctuating atmospheric flow conditions on wind turbines with large, flexible rotors through simulations of the National Rotor Testbed (NRT) turbine, located at Sandia National Labs’ Scaled Wind Farm Technology (SWiFT) facility in Lubbock, Texas. The Common Ordinary Differential Equation Framework (CODEF) modeling suite is used to simulate wind turbine aeroelastic oscillatory behavior and wind farm vortex–wake interactions for a range of conditions with spatially variant atmospheric flow. CODEF solutions for turbine operation in wind conditions featuring only one parameter fluctuation are compared to wind conditions with several wind parameter variations in combination. By isolating individual inflow variations and comparing them to multi-parameter scenarios, we determine the contributions of each atmospheric factor to rotor dynamics, wake evolution, and downstream wind farm interactions. The purpose of this paper is to analyze the effects of spatial variations in atmospheric flow on the topological evolution of wind turbine vortex wakes, which constitutes a gap in the current understanding of wind turbine wake dynamics. The insights gained from this study are particularly valuable for the development of wind farm control strategies aimed at mitigating the adverse effects of wake interactions, enhancing energy capture, and improving the overall stability of wind farm operations. With these insights, we aim to contribute to the development of modeling and simulation tools to optimize utility-scale wind power plants operating in diverse atmospheric environments.

Farrell, Alayna (ORCID:000000023555720X)↗
DOE OSTI2025

Colloidal Behavior of Plutonium Oxide in Concentrated Electrolyte Solutions

The Hanford Site in Washington State manages legacy high-level radioactive waste streams that display major chemistry and engineering challenges, including the high salt levels and pH values that correspond to conditions under which many classical concepts describing chemical reactivity cannot be applied. One particular challenge that needs to be tackled at Hanford is that Pu concentrations, [Pu], in the soluble phases of the tank wastes are higher than expected based on the solubility of crystalline PuO2, which is widely accepted to be caused by the formation of PuO2 colloid, consisting of nano- to submicron-sized particles (PuO2 NPs). Fundamental research underpinning the behavior of PuO2 NPs under conditions not only relevant to the Hanford tank waste but at high ionic strength in general is needed to reliably predict the chemical reactivity of PuO2 NPs and develop engineering solutions to safely and efficiently process high-level radioactive waste into forms suitable for long-term storage. In this work, we study the behavior of PuO2 NPs (particle size ~100 nm) under high ionic strength conditions by reacting it with highly concentrated (up to 5 M) salt solutions. We explore different electrolyte compositions to elucidate the impact of different anions (NO3-, Cl-, ClO4-, SO42-, C2O42-, CO32-) on the stability of PuO2 NP in the acidic and alkaline pH regime. PuO2 NP aggregation and precipitation as function electrolyte concentration is tracked by a combination of liquid scintillation counting, dynamic light scattering for determination of particle size distributions, and zeta potentials as a proxy for particle charge. At acidic pH, electrolytes containing non-coordinating anions, such as NaNO3, NaCl, and NaClO4 mostly stabilize PuO2 NPs over a large electrolyte concentration range, showing only subtle differences in their reactivity. Other electrolyte anions show a more pronounced effect on the PuO2 NP stability: SO42-, binds directly to the particles’ surface, reverses the particle charge, and precipitates the PuO2 NPs efficiently even at intermediate sulfate concentrations (>0.1 M). In contrast, C2O42- is found to lead to high [Pu] in solution, in the milli-molar range, even at mildly acidic pH (~4). Thermodynamic modeling of the dissolved Pu concentrations using PHREEQC is unable to predict the observed [Pu] in the acidic pH regime, supporting the influence of colloids in maintaining elevated [Pu]. It is noteworthy that the current thermodynamic databases do not include constants for colloidal Pu phases and cannot accurately predict many of the high ionic strength solutions relevant to this work. The mechanisms and models responsible for these observations will need further investigation in the future. At high pH values (~12), PuO2 NPs exhibits classical sol-gel chemistry, meaning that upon destabilization of the colloidal sol, for example by addition of concentrated NaOH, highly porous and viscid PuO2 coagulates are formed that consist of a three-dimensional network likely held together by physical interactions. The PuO2 NP coagulate shows no significant reversibility of the aggregation when contacted with concentrated brines; however, PuO2 NPs can be efficiently resuspended in solution by addition of diluted electrolytes, alkaline solutions containing high amounts of carbonate, or simple addition of water. Especially carbonate is shown to stabilize PuO2 NPs in solution at high pH, characterized by stable colloidal suspensions that are resistant against sedimentation during centrifugation. Thermodynamic modeling of the carbonate system was able to predict an increasing dissolved Pu concentration with increasing carbonate concentration. However, the model was profoundly sensitive to the fixed redox potential and does not include any thermodynamic constants for colloidal Pu species.

Neumann, Julia↗
DOE OSTI2024

Portable fiber optic sensor for rare earth elements and other critical metals using photoluminescence methods

Rare earth elements and other metals are vital to a range of technologies that are used in the energy and defense sectors. However, monopolistic market conditions have caused significant concern over the stability of the critical metal supply chain, and this has spurred extensive efforts in many nations to produce these metals domestically, both from conventional sources such as mining and well as from unconventional sources such as coal and its utilization byproducts. Slow and expensive characterization methods pose a significant barrier for both metals prospecting and process monitoring. A promising solution to this challenge is the development of highly sensitive luminescent sensors for metals, which can offer low costs, portability, and sensitivity. Anionic zinc adeninate metal-organic frameworks (BioMOFs) are known to distinguishing and detect part-per-billion levels of terbium, europium, samarium, and dysprosium in water by sensitizing the narrow, element-specific emission bands from these lanthanides. Here, a BioMOF material is immobilized onto a large diameter, solarization-resistant fiber optic tip integrated with a portable, low-cost spectrometer for rare earth element sensing. Immobilizing the sensing material on fiber instead of dispersing the sensing material in solution offers several advantages: it facilitates solvent removal, which enhances luminescent signal from the sensitized lanthanides, and it also allows the BioMOF to be recycled for multiple uses. The sensing system was deployed on a simulated process stream and exhibited qualitative agreement with inductively-coupled plasma mass spectrometry for terbium and europium detection, highlighting the potential for the sensing system to be deployed for real-world applications. By using different sensing materials, the same portable sensor may be deployed to detect other energy relevant metals such as cobalt, providing a cost-effective and sensitive platform for critical metal characterization.

Crawford, Scott↗
DOE OSTI2025

A Digital Twin for an Inverter-Based Resource Power Plant: Real-time data streaming unlocks situation awareness

Here, this study presents the development and successful implementation of a digital twin specifically designed for a grid-connected IBR power plant. By integrating a reduced-order model of the IBR system and dynamically updating the grid impedance with real-time data, the digital twin effectively captures and replicates the behavior of the physical system. Its accuracy and reliability are validated through critical test scenarios, including a three-phase fault and a line-tripping event. The results confirm that the digital twin closely emulates its physical counterpart, demonstrating its strong potential for real-time analysis, system monitoring, and predictive decision making in modern power systems.

Digital twins↗
DOE OSTI2024

Catalyst design for small molecule activation of energy consequence

This project targets the conversion of ubiquitous small molecules (e.g. NO, CO, H 2 O) into viable precursors to synthetic fuels. Current state of the art catalyst design has not directly targeted transition metal complexes capable of mediating the multi-electron redox processes necessary to reduce the overpotential (energy loss) required achieve efficient activation of small molecule substrates. In this vein, a new strategy has been developed for the assembly of polynuclear architectures; allowing for the construction of tunable polymetallic centers that assemble easily within a pre-organized template (conferring stability, selectivity and tunability) that can effect multi-electron redox processes for reactions. Catalyst development has commenced with the following target design elements: (1) catalysts featuring multiple transition metal ions in the same reaction space to greatly expand accessible molecular redox capabilities; (2) catalysts are assembled in a polynucleating ligand framework that permits control over the cluster morphology as well as the local steric and electronic environment of the transition metal ions within the cluster. The high-tunability of the catalyst composition (metal content) and geometric flexibility has permitted a rigorous assessment of electronic-structure-to-function relationship to be developed, further guiding synthetic efforts to realize more potent catalysts. The numerous permutations possible showcase the high degree of generality to this approach with many synthetic handles to tune redox and reaction chemistry. Trinuclear complexes have been synthesized featuring homo- and hetero-trinuclear cores featuring a variety of first row transition metal ions (Cr→Ni). The molecular clusters have been shown to successfully mediate multi-electron redox processes in a cooperative fashion without requiring strong chemical reductants or oxidants. The reactive molecular complexes are being utilized to activate and breakdown the robust bonds within typical waste stream small molecules (e.g., greenhouse gases) and convert them into value-added commodity chemicals. Ultimately, the catalysts developed by this approach will be required to convert energy acquired via renewable resources (e.g., solar or wind) into synthetic fuels as an energy storage mechanism.

10 SYNTHETIC FUELS↗
NASA NTRS2012

Automated Performance Characterization of DSN System Frequency Stability Using Spacecraft Tracking Data

This software provides an automated capability to measure and qualify the frequency stability performance of the Deep Space Network (DSN) ground system, using daily spacecraft tracking data. The results help to verify if the DSN performance is meeting its specification, therefore ensuring commitments to flight missions; in particular, the radio science investigations. The rich set of data also helps the DSN Operations and Maintenance team to identify the trends and patterns, allowing them to identify the antennas of lower performance and implement corrective action in a timely manner. Unlike the traditional approach where the performance can only be obtained from special calibration sessions that are both time-consuming and require manual setup, the new method taps into the daily spacecraft tracking data. This new approach significantly increases the amount of data available for analysis, roughly by two orders of magnitude, making it possible to conduct trend analysis with good confidence. The software is built with automation in mind for end-to-end processing. From the inputs gathering to computation analysis and later data visualization of the results, all steps are done automatically, making the data production at near zero cost. This allows the limited engineering resource to focus on high-level assessment and to follow up with the exceptions/deviations. To make it possible to process the continual stream of daily incoming data without much effort, and to understand the results quickly, the processing needs to be automated and the data summarized at a high level. Special attention needs to be given to data gathering, input validation, handling anomalous conditions, computation, and presenting the results in a visual form that makes it easy to spot items of exception/ deviation so that further analysis can be directed and corrective actions followed.

Pham, Timothy T.↗
NASA NTRS2012

Automated Performance Characterization of DSN System Frequency Stability Using Spacecraft Tracking Data

This software provides an automated capability to measure and qualify the frequency stability performance of the Deep Space Network (DSN) ground system, using daily spacecraft tracking data. The results help to verify if the DSN performance is meeting its specification, therefore ensuring commitments to flight missions; in particular, the radio science investigations. The rich set of data also helps the DSN Operations and Maintenance team to identify the trends and patterns, allowing them to identify the antennas of lower performance and implement corrective action in a timely manner. Unlike the traditional approach where the performance can only be obtained from special calibration sessions that are both time-consuming and require manual setup, the new method taps into the daily spacecraft tracking data. This new approach significantly increases the amount of data available for analysis, roughly by two orders of magnitude, making it possible to conduct trend analysis with good confidence. The software is built with automation in mind for end-to-end processing. From the inputs gathering to computation analysis and later data visualization of the results, all steps are done automatically, making the data production at near zero cost. This allows the limited engineering resource to focus on high-level assessment and to follow up with the exceptions/deviations. To make it possible to process the continual stream of daily incoming data without much effort, and to understand the results quickly, the processing needs to be automated and the data summarized at a high level. Special attention needs to be given to data gathering, input validation, handling anomalous conditions, computation, and presenting the results in a visual form that makes it easy to spot items of exception/deviation so that further analysis can be directed and corrective actions followed.

Pham, Timothy T.↗
DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2021

Assessment and Improvement of RANS-based Transition Models based on Experimental Data of the Common Research Model with Natural Laminar Flow

Transition models based on auxiliary transport equations augmenting the Reynolds-averaged Navier-Stokes (RANS) framework often rely upon the correlations that were derived from a limited number of low-speed experiments and do not account for all of the transition mechanisms and/or their variation with the significant flow parameters. Available data from a recent experiment in the National Transonic Facility at the NASA Langley Research Center are used to assess the current transition modeling capability in NASA's OVERFLOW 2.2o code for a swept wing configuration at transonic cruise conditions. Specifically, the OVERFLOW solutions are used together with detailed stability analysis of the boundary layer flow over the new Common Research Model with Natural Laminar Flow (CRM-NLF) to evaluate the accuracy and the robustness of the transport-equation-based transition models, with the goal of proposing improvements that would help to strengthen the physical basis of these models for the important class of flows involving the combined effects of crossflow and flow compressibility. Results highlight the significant underprediction of the laminar flow extent within the inboard region of the wing, wherein the onset of transition may be attributed to a gradual amplification of Tollmien-Schlichting instabilities.

Boundary layer transition↗
DOE OSTI2016

Characterization of Sr-90 Drums at the Hanford 618-10 Burial Ground - 16132

The 618-10 Burial Ground on the Hanford Reservation was an early trench waste site used for the disposal of waste from the 300 Area at Hanford. Much of this waste consisted of residues from evaluations of failed fuel as well as various process and separations studies associated with the Department of Energy (DOE) mission which were performed in the 300 Area between March 1954 and September 1963. Historical records indicated that there were also several drums which contained significant quantities of separated Sr-90. Cleanup of the 618-10 burial ground is covered under the Washington Closure Hanford (WCH) contract. Due to the proximity of the 618-10 site to the Columbia River, waste is being removed from the 618-10 site, stabilized, and disposed of into either the Environmental Restoration Disposal Facility (ERDF) if the containers are determined to be LLW or transferred to the Hanford Central Waste Complex (CWC) if the containers are suspected to be TRU waste. In order to determine the correct disposal path, Non Destructive Assay (NDA) must be performed on all of the containers excavated from the trenches. The NDA of these containers is performed using germanium gamma spectroscopy with an In Situ Object Counting System (ISOCS) and with a neutron slab counter. Occasional ISOCS spectra exhibited a characteristic Sr-90/Y-90 Bremsstrahlung continuum. In some cases there were measurable gammas present, however in other cases only the Bremsstrahlung continuum was present. Typically Sr-90 is correlated to Cs-137 as they are normally produced in approximately a 1:1 ratio during the fission process. For some of these drums there was no Cs-137 detectable and therefore no way to quantify the Sr-90. Due to concerns about providing a reasonable and conservative nuclide inventory it was decided to evaluate a technique to utilize data from the Bremsstrahlung continuum to quantify the Sr-90 activity in these drums. The development of the technique combined MCNP modeling and comparison of measured gammas to the continuum for a well-defined waste stream. The final result showed reasonable correlation to the expected scaling factors for many drums, while also providing a reasonable measured value for drums with significantly enhanced Sr-90 concentrations. Ultimately all drums were demonstrated to be within the ERDF waste acceptance criteria. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗