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At least 1,783 records · Page 99

Advanced Computational Modeling of Vapor Deposition in a High-pressure Reactor

In search of novel approaches to produce new materials for electro-optic technologies, advances have been achieved in the development of computer models for vapor deposition reactors in space. Numerical simulations are invaluable tools for costly and difficult processes, such as those experiments designed for high pressures and microgravity conditions. Indium nitride is a candidate compound for high-speed laser and photo diodes for optical communication system, as well as for semiconductor lasers operating into the blue and ultraviolet regions. But InN and other nitride compounds exhibit large thermal decomposition at its optimum growth temperature. In addition, epitaxy at lower temperatures and subatmospheric pressures incorporates indium droplets into the InN films. However, surface stabilization data indicate that InN could be grown at 900 K in high nitrogen pressures, and microgravity could provide laminar flow conditions. Numerical models for chemical vapor deposition have been developed, coupling complex chemical kinetics with fluid dynamic properties.

Cardelino, Beatriz H.↗

Advanced Computational Modeling of Vapor Deposition in a High-Pressure Reactor

In search of novel approaches to produce new materials for electro-optic technologies, advances have been achieved in the development of computer models for vapor deposition reactors in space. Numerical simulations are invaluable tools for costly and difficult processes, such as those experiments designed for high pressures and microgravity conditions. Indium nitride is a candidate compound for high-speed laser and photo diodes for optical communication system, as well as for semiconductor lasers operating into the blue and ultraviolet regions. But InN and other nitride compounds exhibit large thermal decomposition at its optimum growth temperature. In addition, epitaxy at lower temperatures and subatmospheric pressures incorporates indium droplets into the InN films. However, surface stabilization data indicate that InN could be grown at 900 K in high nitrogen pressures, and microgravity could provide laminar flow conditions. Numerical models for chemical vapor deposition have been developed, coupling complex chemical kinetics with fluid dynamic properties.

Cardelino, Beatriz H.↗

Observing the Final Moments of Massive Black Hole Mergers with LISA.

Mergers of binary black hole systems are one of the strongest sources of gravitational radiation expected to be observed by LISA. Recent advances in modeling the final merger and ringdown of comparable-mass systems, particularly via numerical relativity simulations, are dramatically expanding our understanding of these systems and the radiation they generate. We summarize recent modeling results, highlighting the work of Goddard s numerical relativity group, and apply this emerging knowledge to the problem of observing the final moments of binary black hole mergers with LISA.

Baker, John↗

Computational Nanoelectronics and Nanotechnology at NASA ARC

Both physical and economic considerations indicate that the scaling era of CMOS will run out of steam around the year 2010. However, physical laws also indicate that it is possible to compute at a rate of a billion times present speeds with the expenditure of only one Watt of electrical power. NASA has long-term needs where ultra-small semiconductor devices are needed for critical applications: high performance, low power, compact computers for intelligent autonomous vehicles and Petaflop computing technolpgy are some key examples. To advance the design, development, and production of future generation micro- and nano-devices, IT Modeling and Simulation Group has been started at NASA Ames with a goal to develop an integrated simulation environment that addresses problems related to nanoelectronics and molecular nanotecnology. Overview of nanoelectronics and nanotechnology research activities being carried out at Ames Research Center will be presented. We will also present the vision and the research objectives of the IT Modeling and Simulation Group including the applications of nanoelectronic based devices relevant to NASA missions.

Saini, Subhash↗

A Review of Hypersonics Aerodynamics, Aerothermodynamics and Plasmadynamics Activities within NASA's Fundamental Aeronautics Program

The research program of the aerodynamics, aerothermodynamics and plasmadynamics discipline of NASA's Hypersonic Project is reviewed. Details are provided for each of its three components: 1) development of physics-based models of non-equilibrium chemistry, surface catalytic effects, turbulence, transition and radiation; 2) development of advanced simulation tools to enable increased spatial and time accuracy, increased geometrical complexity, grid adaptation, increased physical-processes complexity, uncertainty quantification and error control; and 3) establishment of experimental databases from ground and flight experiments to develop better understanding of high-speed flows and to provide data to validate and guide the development of simulation tools.

Salas, Manuel D.↗

Pros and Cons of ID vs. 3D Modeling

Advances in computing capability have led to tremendous improvements in 3D modeling. Entire active regions are being simulated in what might be described as a first principles way, in which plasma heating is treated self consistently rather than through the specification of heating functions. There are limitations to this approach, however, as actual heating mechanisms on the Sun involve spatial scales orders of magnitude smaller than what these simulations can resolve. Other simulations begin to resolve these scales, but they only treat a tiny volume and do not include the all important coupling with larger scales or with other parts of the atmosphere, and so cannot be readily compared with observations. Finally, ID hydrodynamic models capture the field-aligned evolution of the plasma extremely well and are ideally suited for data comparison, but they treat the heating in a totally ad hoc manner. All of these approaches have important contributions to make, but we must be aware of their limitations. I will highlight some of the strengths. and weaknesses of each.

Klimchuk, James A.↗

The Role of Planetary Dust and Regolith Mechanics in Technology Developments at NASA

One of NASA's long term goals continues to be the exploration of other planets and orbital bodies in our solar system. Our sustained presence through the installation of stations or bases on these planetary surfaces will depend on developing properly designed habitation modules, mobility systems and supporting infrastructure. NASA Glenn Research Center is involved in several technology developments in support of this overarching goal. Two key developments are in the area of advanced filtration and excavation systems. The first addresses the issues posed by the accumulation of particulate matter over long duration missions and the intrusion of planetary dust into spacecraft and habitat pressurized cabins. The latter supports the operation and infrastructure of insitu resource utilization (ISRU) processes to derive consumables and construction materials from the planetary regolith. These two developments require a basic understanding of the lunar regolith at the micro (particle) to macro (bulk) level. Investigation of the relevant properties of the lunar regolith and characterization of the standard simulant materials used in. testing were important first steps in these developments. The fundamentals and operational concepts of these technologies as well as descriptions of new NASA facilities, including the Particulate Filtration Testing and the NASA Excavation and Traction Testing facilities, and their capabilities for testing and advancing these technologies will be presented. The test data also serves to validate and anchor computational simulation models.

Agui, Juan H.↗

Climate Change and Drought: From Past to Future

Drought is a complex and multivariate phenomenon influenced by diverse physical and biological processes. Such complexity precludes simplistic explanations of cause and effect, making investigations of climate change and drought a challenging task. Here, we review important recent advances in our understanding of drought dynamics, drawing from studies of paleoclimate, the historical record, and model simulations of the past and future. Paleoclimate studies of drought variability over the last two millennia have progressed considerably through the development of new reconstructions and analyses combining reconstructions with process-based models. This work has generated new evidence for tropical Pacific forcing of megadroughts in Southwest North America, provided additional constraints for interpreting climate change projections in poorly characterized regions like East Africa, and demonstrated the exceptional magnitude of many modern era droughts. Development of high resolution proxy networks has lagged in many regions (e.g., South America, Africa), however, and quantitative comparisons between the paleoclimate record, models, and observations remain challenging. Fingerprints of anthropogenic climate change consistent with long-term warming projections have been identified for droughts in California, the Pacific Northwest, Western North America, and the Mediterranean. In other regions (e.g., Southwest North America, Australia, Africa), however, the degree to which climate change has affected recent droughts is more uncertain. While climate change-forced declines in precipitation have been detected for the Mediterranean, in most regions, the climate change signal has manifested through warmer temperatures that have increased evaporative losses and reduced snowfall and snowpack levels, amplifying deficits in soil moisture and runoff despite uncertain precipitation changes. Over the next century, projections indicate that warming will increase drought risk and severity across much of the subtropics and mid-latitudes in both hemispheres, a consequence of regional precipitation declines and widespread warming. For many regions, however, the magnitude, robustness, and even direction of climate change-forced trends in drought depends on how drought is defined, with often large differences across indicators of precipitation, soil moisture, runoff, and vegetation health. Increasing confidence in climate change projections of drought and the associated impacts will likely depend on resolving uncertainties in processes that are currently poorly constrained (e.g., land-atmosphere interactions, terrestrial vegetation) and improved consideration of the role for human policies and management in ameliorating and adapting to changes in drought risk.

Detection and attribution↗

Following the Dust: Satellite Perspectives of Dust Sources, Transport, Deposition, and Impacts

Mineral dust is an integral component in the Earth system that interacts with the system's many other components involving the energy, water, and carbon cycles. Dust also degrades air quality and adversely affects human health. These interactions and impacts are not contained in regions nearby dust sources, but can reach very far because of the long-range transport on intercontinental and global scales. Satellite's routine sampling and extensive coverage in time and space makes it an ideal platform to follow the dust from sources to sinks and assess its impacts along the long journey. Dust particles are unique in their coarse size and irregular shape, which makes it feasible to distinguish them from other aerosol particles using remote sensing techniques. This talk will provide an overview of what we have learned from analyzing advanced satellite remote sensing measurements during the EOS-era supplemented by in situ observations and model simulations, including dust source characterization, seasonal and interannual variability, trans-Pacific and trans-Atlantic transport and deposition, and dust influences on the radiation budget, air quality, and ecosystems. The talk will also discuss challenges and opportunities to further improve the dust characterization and assessment of the impacts via remote sensing techniques.

Yu, Hongbin↗

Untangling causality in midlatitude aerosol–cloud adjustments

Aerosol–cloud interactions represent the leading uncertainty in our ability to infer climate sensitivity from the observational record. The forcing from changes in cloud albedo driven by increases in cloud droplet number (Nd) (the first indirect effect) is confidently negative and has narrowed its probable range in the last decade, but the sign and strength of forcing associated with changes in cloud macrophysics in response to aerosol (aerosol–cloud adjustments) remain uncertain. This uncertainty reflects our inability to accurately quantify variability not associated with a causal link flowing from the cloud microphysical state to the cloud macrophysical state. Once variability associated with meteorology has been removed, covariance between the liquid water path (LWP) averaged across cloudy and clear regions (here characterizing the macrophysical state) and Nd (characterizing the microphysical) is the sum of two causal pathways linking Nd to LWP: Nd altering LWP (adjustments) and precipitation scavenging aerosol and thus depleting Nd. Only the former term is relevant to constraining adjustments, but disentangling these terms in observations is challenging. We hypothesize that the diversity of constraints on aerosol–cloud adjustments in the literature may be partly due to not explicitly characterizing covariance flowing from cloud to aerosol and aerosol to cloud. Here, we restrict our analysis to the regime of extratropical clouds outside of low-pressure centers associated with cyclonic activity. Observations from MAC-LWP (Multisensor Advanced Climatology of Liquid Water Path) and MODIS are compared to simulations in the Met Office Unified Model (UM) GA7.1 (the atmosphere model of HadGEM3-GC3.1 and UKESM1). The meteorological predictors of LWP are found to be similar between the model and observations. There is also agreement with previous literature on cloud-controlling factors finding that increasing stability, moisture, and sensible heat flux enhance LWP, while increasing subsidence and sea surface temperature decrease it. A simulation where cloud microphysics are insensitive to changes in Nd is used to characterize covariance between Nd and LWP that is induced by factors other than aerosol–cloud adjustments. By removing variability associated with meteorology and scavenging, we infer the sensitivity of LWP to changes in Nd. Application of this technique to UM GA7.1 simulations reproduces the true model adjustment strength. Observational constraints developed using simulated covariability not induced by adjustments and observed covariability between Nd and LWP predict a 25 %–30 % overestimate by the UM GA7.1 in LWP change and a 30 %–35 % overestimate in associated radiative forcing.

Daniel T. McCoy↗

Initial exploration of a novel transient arrest system involving fuel heating

A preliminary analysis on a novel accident response system to diminish the severity of super- critical transients was conducted. The novel accident response system, called the instant shock arrest system, involves using electricity to heat the nuclear fuel at the onset of a large accidental reactivity insertion. This system is specifically designed for reactors with metallic fuel, such that the fuel is capable of conducting electricity, and being resistively heated. A reactor dynamics model of the advanced test reactor was created using the point kinetics equations and a linear reactivity feedback model to simulate how the system would effect the maximum fuel temperatures experienced during the transient. Transients with the instant shock arrest system were compared to those without it. It was found that the instant shock arrest system initially heated the fuel more than the unaffected transient but the negative reactivity inserted from such heating was enough to lower the maximum fuel temperature experienced during the transient. After simulating six different accident scenarios with reactivity insertions ranging from 0.5 to 1.3 dollar, it was found that an optimal system response could reduce peak fuel temperatures during the transient by 3.5% to 5%. Furthermore, discussion was given on how the optimal system response could be obtained using relatively simple numerical optimization algorithms due to the smoothness of the optimization problem. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Status of New Models Hosted on the Virtual Test Bed (VTB) in 2022

The VTB hosts 20 distinct models, 8 of which were recently developed during 2022 and will be discussed in more detail here. This article provides an overview of the various models hosted and their capabilities. Part of the intent of the VTB is to showcase a ‘block’ style approach to modeling and simulation: if a capability is not showcased for a specific reactor type, it could, in theory, be easily ported/replicated from another. The breadth of advanced reactor types considered is representative of the large variety of concepts being proposed for demonstration.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

University Research in Support of TREAT Modeling and Simulation, FY 2016

Idaho National Laboratory is currently evolving the modeling and simulation (M&S) capability that will enable improved core operation as well as design and analysis of TREAT experiments. This M&S capability primarily uses MAMMOTH, a reactor physics application being developed under the Multi-physics Object Oriented Simulation Environment (MOOSE) framework. MAMMOTH allows the coupling of a number of other MOOSE-based applications. In support of this research, INL is working with four universities to explore advanced solution methods that will complement or augment capabilities in MAMMOTH. This report consists of a collection of year end summaries of research from the universities performed in support of TREAT modeling and simulation. This research was led by Prof. Sedat Goluoglu at the University of Florida, Profs. Jim Morel and Jean Ragusa at Texas A&M University, Profs. Benoit Forget and Kord Smith at Massachusetts Institute of Technology, Prof. Leslie Kerby of Idaho State University and Prof. Barry Ganapol of University of Arizona. A significant number of students were supported at various levels though the projects and, for some, also as interns at INL.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Evaluation of Used Fuel Disposition in Clay-Bearing Rock

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key advances in experimental and modeling aspects of chemical and physical phenomena towards the long-term safety assessment of nuclear waste disposition in deep clay/shale/argillaceous rock. Experimental activities on clay barrier interactions with fluids and radionuclides provide the much needed knowledge to evaluate engineered barrier system (EBS) performance. Thermal-Hydrological-Mechanical-Chemical (THMC) model development of clay provides a rigorous simulation platform to assess the complex dynamic behavior of engineered and natural barrier materials in response to coupled process phenomena induced by heat-generating nuclear waste. This report describes the ongoing disposal R&D efforts on the advancement and refinement of coupled THMC process models, hydrothermal experiments and geochemical modeling of on barrier material (clay/metal) interactions, spent fuel and canister material degradation, radiolytic phenomena and UO 2 degradation, and thermodynamic database development. These play an important role to the evaluation of sacrificial zones as part of the EBS exposure to thermally-driven chemical and transport processes. Clay-zeolite phase equilibria play a key role in the mineralogical transformations of clay barrier conducive to loss in swelling properties but also in controlling H 2 0 uptake/release through hydration/dehydration reactions. The result is volume changes can affect the interface / bulk phase porosities, transport, and the mechanical (stress) state of the bentonite barrier. Characterization studies on barrier samples (bentonite/cement) from controlled tests at underground research laboratories (URLs) provide key insights into barrier materials interactions at EBS interfaces. Spent fuel degradation modeling coupled with canister and cladding corrosion effects demonstrate the strong influence of H 2 generation on the source term.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Explicit Consideration of Plant Xylem Hydraulic Transport Improves the Simulation of Crop Response to Atmospheric Dryness in the U.S. Corn Belt

Abstract Atmospheric dryness (i.e., high vapor pressure deficit, VPD), together with soil moisture stress, limits plant photosynthesis and threatens ecosystem functioning. Regions where rainfall and soil moisture are relatively sufficient, such as the rainfed part of the U.S. Corn Belt, are especially prone to high VPD stress. With globally projected rising VPD under climate change, it is crucial to understand, simulate, and manage its negative impacts on agricultural ecosystems. However, most existing models simulating crop response to VPD are highly empirical and insufficient in capturing plant response to high VPD, and improved modeling approaches are urgently required. In this study, by leveraging recent advances in plant hydraulic theory, we demonstrate that the VPD constraints in the widely used coupled photosynthesis‐stomatal conductance models alone are inadequate to fully capture VPD stress effects. Incorporating plant xylem hydraulic transport significantly improves the simulation of transpiration under high VPD, even when soil moisture is sufficient. Our results indicate that the limited water transport capability from the plant root to the leaf stoma could be a major mechanism of plant response to high VPD stress. We then introduce a Demand‐side Hydraulic Limitation Factor (DHLF) that simplifies the xylem and the leaf segments of the plant hydraulic model to only one parameter yet captures the effect of plant hydraulic transport on transpiration response to high VPD with similar accuracy. We expect the improved understanding and modeling of crop response to high VPD to help contribute to better management and adaptation of agricultural systems in a changing climate.

Environmental Sciences & Ecology↗

Evaluating Sea Breezes and Associated Convective Cloud Evolution in the Model Gray Zone

We characterize convective clouds associated with sea‐breeze circulations (SBC) using multi‐agency observations and multi‐case ensemble model simulations. The focus is on assessing convective cloud lifecycle properties and their merging behavior, as well as the environmental conditions they are embedded in, particularly SBC features. In total, 46 SBC days over the Houston‐Galveston region are selected and simulated using the Weather Research and Forecasting (WRF) model at a gray zone scale with a forecast‐like parameterization setup. Advanced techniques, including change‐point detection, a Lagrangian cloud tracking method, and a newly developed cell merging and splitting detection algorithm, are applied and/or developed for this study. Our findings indicate that the WRF model at 1 km grid spacing well represents the thermodynamic conditions over the region, as well as SBC timing and intensity. However, for the associated convective cells, WRF overestimates the 30‐dBZ echo top height, cell area, and maximum radar reflectivity compared to radar observations. This overestimation is potentially due to under‐resolved entrainment processes, an overestimated merging frequency, and the overestimation of updraft intensity. Furthermore, the model exhibits a deficiency in simulating congestus clouds, showing a more rapid transition from shallow to deep convection compared to observed behavior. Moreover, observations indicate stronger, deeper, and wider clouds when merging happens. Conversely, in simulations, the merging process does not necessarily lead to higher or longer‐lived cells, as many cases experience rapid and frequent merging and splitting which may result in more variance in convective updraft velocity during the convection lifetime.

54 ENVIRONMENTAL SCIENCES↗

Motion-base simulator results of advanced supersonic transport handling qualities with active controls

Handling qualities of the unaugmented advanced supersonic transport (AST) are deficient in the low-speed, landing approach regime. Consequently, improvement in handling with active control augmentation systems has been achieved using implicit model-following techniques. Extensive fixed-based simulator evaluations were used to validate these systems prior to tests with full motion and visual capabilities on a six-axis motion-base simulator (MBS). These tests compared the handling qualities of the unaugmented AST with several augmented configurations to ascertain the effectiveness of these systems. Cooper-Harper ratings, tracking errors, and control activity data from the MBS tests have been analyzed statistically. The results show the fully augmented AST handling qualities have been improved to an acceptable level.

Feather, J. B.↗

Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations

Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO 2 ) capture and storage technologies, which often rely on the transformation of CO 2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-mechanics-based simulations have been carried out to characterize how carbonic acid (H 2 CO 3 ) and bicarbonate ($HCO^{-}_{3}$) form in aqueous solution, and how pH affects this process. Recently, Martirez and Carter utilized rare-event sampling density functional theory molecular dynamics simulations in combination with multi-level embedded correlated wavefunction theory, thus accounting for both solvent dynamics and electron correlation accurately, to elucidate the mechanism of H 2 CO 3 formation in neutral solution (J. Am. Chem. Soc., 145, 12561, 2023). Here, we perform a complementary simulation using the same method to map out the energetics of $HCO^{-}_{3}$ formation from dissolved CO 2 in basic solution. We find that, as in H 2 CO 3 formation, including water dynamics is important to obtain an accurate prediction of the energetics for the aforementioned reaction. Furthermore, only with MD did we identify the correct pathway for the reaction, in which water – not hydroxide – acts as the initial nucleophile and only at the transition state does it lose a proton.

74 ATOMIC AND MOLECULAR PHYSICS↗