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At least 127 records · Page 7

Summary Proceedings of a Wind Shear Workshop

A number of recent program results and current issues were addressed: the data collection phase of the highly successful Joint Airport Weather Study (JAWS) Project and the NASA-B5f7B Gust Gradient Program, the use of these data for flight crew training through educational programs (e.g., films) and with manned flight training simulators, methods for post-accident determination of wind conditions from flight data recorders, the microburst wind shear phenomenon which was positively measured and described the ring vortex as a possible generating mechanism, the optimum flight procedure for use during an unexpected wind shear encounter, evaluation of the low-level wind shear alert system (LLWSAS), and assessment of the demonstrated and viable application of Doppler radar as an operational wind shear warning and detection system.

Enders, J. H.↗

Magnetic drifts at Io - Depletion of 10-MeV electrons at Voyager 1 encounter due to a forbidden zone

A model for magnetic field lines is used to track the Voyager spacecraft trajectory past Io back to the equatorial plane in order to determine the cause of an observed depletion of 10 MeV electrons in Io's orbit. The field lines are in the vicinity of an Alfven wing, a noncompressive field perturbation. It is suggested that the Jovian magnetospheric drift features influence the behavior of particles around Io, which also has a zone of reduced convection velocity. An analytical model is developed that demonstrates that a forbidden zone may exist around Io due to the gradient drifts and reduced convection velocity, and projections of particles convecting to the Io surface agree well with the Voyager data for particle concentrations. Discrepancies in the measured 9 MeV fluxes with respect to Pioneer data indicate that a possible change in the Io conductance in the interval between the passages of the two spacecraft.

Goldstein, B. E.↗

Future Projections of the El Niño—Southern Oscillation and Tropical Pacific Mean State in CMIP6

Abstract The El Niño—Southern Oscillation (ENSO) is an important mode of tropical Pacific atmosphere‐ocean variability that drives teleconnections with weather and climate globally. However, prior studies using state‐of‐the‐art climate models lack consensus regarding future ENSO projections and are often impacted by tropical Pacific sea‐surface temperature (SST) biases. We used 173 simulations from 29 climate models participating in the Coupled Model Intercomparison Project, version 6 (CMIP6) to analyze model biases and future ENSO projections. We analyzed two ENSO indices, namely the ENSO Longitude Index (ELI), which measures zonal shifts in tropical Pacific deep convection and accounts for changes in background SST, and the Niño 3.4 index, which measures SST anomalies in the central‐eastern equatorial Pacific. We found that the warm eastern tropical‐subtropical Pacific SST bias typical of previous generations of climate models persists into many of the CMIP6 models. Future projections of ENSO shift toward more El Niño‐like conditions based on ELI in 48% of simulations and 55% of models, in association with a future weakening of the zonal equatorial Pacific SST gradient. On the other hand, none of the models project a significant shift toward La Niña‐like conditions. The standard deviation of the Niño 3.4 index indicates a lack of consensus on whether an increase or decrease in ENSO variability is expected in the future. Finally, we found a possible relationship between historical SST and low‐level cloud cover biases in the ENSO region and future changes in ELI; however, this result may be impacted by limitations in data availability.

54 ENVIRONMENTAL SCIENCES↗

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Discovering Blind Geothermal Systems in the Great Basin Region: An Integrated Geologic and Geophysical Approach for Establishing Geothermal Play Fairways: All Phases

Most geothermal resources in the Great Basin region of the western USA are blind, and thus the discovery of new commercial-grade systems requires synthesis of favorable characteristics for geothermal activity. The geothermal play fairway concept involves integration of multiple parameters indicative of geothermal activity to identify promising areas for new development. This project integrated multiple datasets to apply the play fairway concept and assess geothermal potential in a large region of the Great Basin in Nevada. It is therefore referred to as the Nevada play fairway project. This project was a strong collaborative effort between several organizations, led by the Nevada Bureau of Mines and Geology at the University of Nevada, Reno, but with key support from the U.S. Geological Survey, ATLAS Geosciences, Inc,, Hi-Q Geophysical, Inc., Lawrence Berkeley National Laboratory, Utah Geological Survey, and Innovative Geothermal Ltd. In Budget Period 1 of this project, available data for nine geologic, geochemical, and geophysical parameters were initially synthesized to produce a new detailed geothermal potential map of 96,000 km2 from west-central to eastern Nevada. These parameters were grouped into subsets and individually weighted to delineate rankings for local permeability, intermediate permeability, regional permeability, and thermal potential, which collectively defined geothermal play fairways (i.e., most likely locations for significant geothermal fluid flow). This initial work was aimed at reducing the risks in regional exploration and therefore facilitating discovery of new commercial-grade systems in blind settings, as well as in areas with surface expressions of geothermal activity. Budget Period 2 of the project involved detailed analysis of some of the most promising areas identified in Phase 1. Twenty-four highly prospective areas, including both known undeveloped systems and previously undiscovered potential blind systems, were identified for further analysis. After reconnaissance of these areas, five of the most promising sites were selected for detailed studies. Multiple techniques were employed in the detailed studies, including geologic mapping, shallow temperature surveys, gravity surveys, Lidar, geochemical studies, seismic reflection analysis, and 3D modeling. The goal of the detailed studies was to identify specific areas with the highest likelihood for high permeability and thermal fluids, such that drill sites could be targeted. Three main sets of predictive maps were generated for each detailed study area: 1) play fairway maps, 2) play fairway error maps, and 3) direct evidence maps. Local- and intermediate-scale permeability models were revised to reflect results of the detailed geologic, geophysical, and geochemical analyses. Budget Period 3 of the project involved more detailed geophysical analyses and temperature-gradient (TG) drilling in southeastern Gabbs Valley and northern Granite Springs Valley, deemed the two most promising sites, with the goal of providing preliminary validation of the play fairway methodology. In southeastern Gabbs Valley, the collocation of a favorable structural setting (displacement transfer zone and fault intersections), Quaternary faults, intersecting and terminating gravity gradients, magnetic low, shallow (2 m) temperature anomaly, low resistivity anomaly, and promising geothermometry from nearby water wells provided evidence for a blind system. Drilling of six TG holes defines an apparent geothermal system at this locality with temperatures as high as 124°C at 152 m. This system is blind, with no surface hot springs, fumaroles, or paleo-geothermal deposits. For northern Granite Springs Valley, a favorable structural setting (termination of a major Quaternary normal fault), terminating gravity gradient, magnetic gradient, newly discovered sinter deposits, nearby warm water wells, previously drilled TG holes in the vicinity, and promising geothermometry suggest a hidden system. Drilling of six new TG holes yields temperatures of ~96°C at ~250 m, suggesting the presence of a geothermal system. Major lessons learned in the course of this project include: 1) initially identified sites commonly include multiple favorable structural settings at a finer scale; 2) promising sites in Cenozoic basins cannot be recognized without detailed geophysical surveys; and 3) play fairway analysis should be refined as the exploration program vectors into the most promising sites and finer-scale data are acquired. In addition to producing copious amounts of data, this project resulted in 16 published papers, 10 abstracts, more than 40 presentations across the U.S. and abroad (including several keynote addresses), 2 Masters theses, and 7 media reports.

15 GEOTHERMAL ENERGY↗

Salton Sea Project, Phase 1

A feasibility study was made for a salt gradient solar pond power plant in or near the Salton Sea of California. The conclusions support continuance 5-MWe proof-of-concept experiment, and ultimate construction by an electric utility company of a 600-MWe plant. The Solar Pond concept would be an environmental benefit to the Salton Sea by reversing the increasing salinity trend. The greatest cost drivers are the lake dike construction and pond sealing. Problems to be resolved include method of brine production from Salton Sea water for the first unit (which requires evaporation pond area and time), the high turbidity and color content of the Salton Sea water (which requires pretreatment), and other questions related to pond permeability, bio-activity and soil/brine chemical reactions. All technical and environmental problems appear solvable and/or manageable if care is taken in mitigating impacts.

Peelgren, M. L.↗

An Overview of the Thermal Challenges of Designing Microgravity Furnaces

In the last few years, Marshall Space Flight Center has become heavily involved in a wide variety of microgravity projects that require furnaces, with hot zone temperatures ranging from 300 C to 2300 C, requirements for isothermal and gradient processing, and both semi-conductor and metal materials. On these types of projects, the thermal engineer is a key player in the design process. These furnaces present unique challenges to the thermal designer. One challenge is designing a sample containment system that achieves dual containment, yet allows a high radial heat flux. Another challenge is providing a high axial gradient but a very low radial gradient. These furnaces also present unique challenges to the thermal analyst. First, there are several orders of magnitude difference in the size of the thermal "conductors" between various parts of the model. A second challenge is providing high fidelity in the sample model, and connecting the sample with the rest of the furnace model, yet maintaining some sanity in the number of total nodes in the model. The purpose of this paper is to present an overview of the challenges involved in designing and analyzing microgravity furnaces and how some of these challenges have been overcome. The thermal analysis tools presently used to analyze microgravity furnaces and how they have been applied will be explained. Challenges for the future and a description of future analysis tools will be given.

Westra, Douglas G.↗

SurFE-XD (Surface curvature-driven Finite Elements model for Diffusion under eXtreme conditions)

SurFE-XD is a mesoscale finite element framework to model surface diffusion under mutliphysics environments. The code uses legacy C++ library dolphin wrapped with python in a FEniCS driven unified form language and just-in-time (JIT) compilation setting. The purpose of the release is to attract wide-ranging usage of the code along with publication supplementation to support reproducibility of scientific data. SurFE-XD has been originally conceived under the LDRD-DR funding for “High-Gradient (C-BAND) Breakdown tolerant accelerator materials project. Currently SrFE-XD support electrostatics and Thermo-elasticity driven surface diffusion kernels. Releasing the code will also enable to include contributions from other physical regimes e.g., plasticity and electrodynamics etc as well portability to GPU-based platforms.

Bagchi, Soumendu↗

Compact, Achromatic Non-scaling FFAG Accelerator for HEP, Commercial and Medical Applications (CRADA FRA-2008-0005 Final Report)

Proton and light-ion accelerators have many research and medical applications, but the current state of technology in accelerators severely limits their widespread use: (1) synchrotrons have an intrinsic low duty cycle and become quite large for light ions; and (2) cyclotrons do not have energy variability and require complex superconducting magnets for high energy. A new concept in non-scaling Fixed-Field Alternating-Gradient (FFAGs) has been invented that incorporates both the energy variability of the synchrotron and the high duty cycle of the cyclotron. The concept uses normal-conducting, combined-function magnets that apply only constant (dipole) and linear-gradient (quadrupole) fields to stabilize the accelerator. This project will develop an optimized design for a new non-scaling and cost-effective innovation in FFAG accelerators. The accelerator design will have optics that can stably accelerate protons to 250 MeV (or higher) and carbon ions to =200 MeV, an energy considered ideal for radiation therapy. Phase I will optimize, fully simulate, and demonstrate the feasibility of this accelerator. Commercial Applications and other Benefits as described by the awardee: The fixed-field acceleration concept should eliminate some of the most pronounced technical difficulties, expense, maintenance, and required expertise faced in conventional proton and light-ion accelerators. In addition to the application for high energy physics, these accelerators should have application in cancer treatment, radiopharmaceuticals, and medical isotope production, and materials science.

43 PARTICLE ACCELERATORS↗

Novel Relativistic Electronic Structure Theories for Actinide-Containing Compounds

Actinides of importance to basic energy sciences contain electrons moving at speed comparable to the speed of light. Reliable computational simulation of these electrons and hence actinide chemistry requires accurate description of relativistic effects. The present project advances computational actinide chemistry with development of new methodologies, algorithms, and computer programs in relativistic quantum chemistry, as well as applications to actinide chemistry and spectroscopy. A new “electrons-only” exact two-component approach has been developed to provide efficient treatments of relativistic effects, while maintaining chemical accuracy. New computational algorithms developed here extend the applicability of relativistic electron-correlation methods to larger molecules. The method-development work in this project also features the first implementation of analytic gradient technique for relativistic electron-correlation methods, which provides significantly enhanced ability to compute properties for molecules containing actinides. The applicability and usefulness of these new methods and computer programs have been demonstrated in calculations of actinide-containing molecules to facilitate understanding of actinide chemistry and spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Shuttle ascent trajectory optimization with function space quasi-Newton techniques

A Space Shuttle ascent trajectory optimization problem from lift-off to orbital insertion is solved with a function space version of a quasi-Newton parameter optimization method developed by Broyden. The problem includes five parameter and one bounded-function controls, two state-variable constraints, and four terminal conditions. The bounded controls are treated directly, while the remaining constraints are adjoined to the performance index (maximum payload) with penalty functions. The problem is formulated as a four-phase variational problem (liftoff, pitch-over, gravity-turn, linear tangent steering), and the appropriate gradients are developed by first variation theory. A projection operator is introduced to aid in the interpretation of the algorithm with mixed parameter and function controls.

Edge, E. R.↗

An Overview of the Thermal Challenges of Designing Microgravity Furnaces

Marshall Space Flight Center is involved in a wide variety of microgravity projects that require furnaces, with hot zone temperatures ranging from 300 C to 2300 C, requirements for gradient processing and rapid quench, and both semi-conductor and metal materials. On these types of projects, the thermal engineer is a key player in the design process. Microgravity furnaces present unique challenges to the thermal designer. One challenge is designing a sample containment assembly that achieves dual containment, yet allows a high radial heat flux. Another challenge is providing a high axial gradient but a very low radial gradient. These furnaces also present unique challenges to the thermal analyst. First, there are several orders of magnitude difference in the size of the thermal 'conductors' between various parts of the model. A second challenge is providing high fidelity in the sample model, and connecting the sample with the rest of the furnace model, yet maintaining some sanity in the number of total nodes in the model. The purpose of this paper is to present an overview of the challenges involved in designing and analyzing microgravity furnaces and how some of these challenges have been overcome. The thermal analysis tools presently used to analyze microgravity furnaces and will be listed. Challenges for the future and a description of future analysis tools will be given.

Westra, Douglas G.↗

Response of Subsurface Nitrogen-Cycling Microbial Communities to Environmental Fluctuations (Final Technical Report)

Riparian floodplains are dynamic ecosystems linking terrestrial and riverine systems. These floodplains experience hydrological shifts such as changes in water table height, flooding, and drought and can be ‘hotspots’ of biogeochemical cycling due to shifting sediment moisture (and saturation) and subsurface exchanges of water, nutrients, and other compounds across different sediment layers. Subsurface microbial communities are the primary drivers of biogeochemical processes in floodplains, and thus their structure and function can directly influence both surface and groundwater quality. The microbial nitrogen (N) cycle is particularly important in floodplains as it affects nutrient availability and removal. Two functional guilds of chemoautotrophic (i.e. CO2-fixing) microorganisms are responsible for the first oxidative step of the N cycle, nitrification: ammonia-oxidizing archaea (AOA) and bacteria (AOB) catalyze the oxidation of ammonia to nitrite, while nitrite-oxidizing bacteria (NOB) oxidize nitrite to nitrate. Despite the critical role nitrification plays in N-cycling in both terrestrial and aquatic ecosystems, our understanding of the diversity, ecophysiology, and activity of nitrifying organisms in subsurface floodplain soils/sediments is extremely limited. To help address this critical knowledge gap, the overarching goal of this project was to determine how shifts in key environmental parameters and gradients impact microbial N-cycling communities/processes, with particular emphasis on nitrification, within hydrologically-variable floodplain sediments in the Wind River Basin near Riverton, Wyoming. The three specific objectives of this project were to: (1) to associate in situ environmental drivers of N cycling with distinct functional guilds; (2) determine the guild response to variation in key ecosystem drivers; and (3) develop a dynamic ecosystem model of the microbial N cycle with the Riverton subsurface using community genomic and biogeochemical data collected in the first two objectives. Over the course of this project, we employed both 16S rRNA gene amplicon sequencing and genome-resolved metagenomics to examine the phylogenetic diversity and metabolic potential of subsurface nitrifier communities within 68 samples collected across multiple sites, depths, and time points within the Riverton floodplain, allowing for both spatial and temporal investigations at different scales. This project benefitted tremendously from recent advances in high-throughput sequencing technologies coupled with dramatic improvements in the computational tools and algorithms available for analyzing such large, complex genomic datasets. By pairing these cutting-edge genomic approaches with depth-resolved sampling and detailed geochemical analyses of the Riverton floodplain, we have gained novel insights into the structure and function of subsurface nitrifier communities in relation to both hydrology and biogeochemistry. This project resulted in the most detailed and comprehensive characterization of N-cycling floodplain microbial communities to date and will hopefully inspire and pave the way for future studies using similar approaches in other floodplains. Indeed, such information is critical for understanding subsurface biogeochemical cycling and how elemental stores are altered from perturbations initiated by the water cycle within floodplains. Finally, because of the terrestrial-aquatic nature of the Riverton floodplain, results from this project are also of relevance to disciplines such as soil science, estuarine science, limnology & oceanography, biogeochemistry, geobiology, environmental engineering, as well as genomics and data science.

54 ENVIRONMENTAL SCIENCES↗

Site-Specific Research Conducted in Support of the Salton Sea Solar Pond Project - FY 1982 Report

The design and operation of a salt-gradient solar pond power plant at the Salton Sea presents problems not encountered at small research ponds that were built in the United States. The specific characteristics of the Salton Sea site and the desire to construct the pond using the local clay as a sealant represent major deviations from previous solar pond experience. The site-specific research in support of the plant design is described. The research activity included validation of the spectrophotometric light transmission measurement technique, a search for options for clarifying the turbid and colored water of the Salton Sea, development of water clarification specifications in terms common to industry practice, quantification of gas production from microbiological reactions in the ground, a determination of the combined effects of temperature and salinity on the permeation of the local clays, and a preliminary evaluation of material corrosion.

French, R. L.↗

Parallel-in-Time Simulation of Lindblad's Equation

Constructing fast quantum logic gates is critical to building a scalable quantum computer. We consider a qudit, a quantum version of a bit that can take an arbitrary number of states, coupled with a cavity. In this project, we wish to force the qudit to reach the 0-state, for any possible initial state. The coupled system changes in time according to Lindblad’s equation, an ordinary differential equation on the density matrix of the quantum system. Lindblad’s equation contains some parameters that we can control, so-called control functions. We seek control functions which force the qudit to the 0-state within 2 microseconds, which is much faster than what is currently done in practice. The search method is gradient descent, a numerical optimization method that uses gradient information to iteratively improve the control parameters. My contribution to this project is an attempt to speed up the computation of the gradient. It currently takes about 40 seconds to compute the gradient which involves solving a set of ODEs sequentially. Current supercomputers have thousands of cores, but sequential computations can only make use of 1 core at a time. We wish to divide up the work better, so that we can use many more cores at once. To this end, we have implemented the Multigrid Reduction in Time (MGRIT) algorithm. We perform a systematic parameter search on how to best apply this algorithm. Results indicate a 25 percent speed up for solving Lindblad’s equation and determining how close the final state is the 0-state.

97 MATHEMATICS AND COMPUTING↗

Eulerian thermo-mechanical simulations of heterogeneous solid propellants using an approximate projection method

We present a mathematical model that describes thermo-mechanical deformations and thermal gradients on the unsteady burning of a heterogeneous solid propellant. A scaling study shows that the deformations in solid at combustion timescales can be treated as quasi-static. The resulting thermo-mechanical formulation is formulated on a Cartesian grid and makes use of a weak form of Chorin-type projection method to deal with large difference in shear modulus of constituent materials. Further, a one-dimensional verification study is carried out by comparing numerical simulations with those of an analytical model. In addition, convergence studies for a two-dimensional propellant sandwich configuration are presented for the stress, velocity, and reference map components. Finally, simulations are carried out for a two-dimensional random propellant pack and the time-averaged burn rate and strains are reported.

42 ENGINEERING↗

Stable diagonal stripes in the t-J model at $\bar{n}$ h = 1/8 doping from fPEPS calculations

We investigate the two-dimensional t–J model at a hole doping of $\bar{n}$ h= 1 / 8 using recently developed high accuracy fermionic projected entangled pair states method. By applying the stochastic gradient descent method combined with the Monte Carlo sampling technique, we obtain the ground state hole energy Ehole = -1.621 for J/t = 0.4. We show that the ground state has stable diagonal stripes instead of vertical stripes with a width of 4 unit cells, and stripe filling ρ l = 0.5. We further show that the long-range superconductivity order is suppressed at this point.

36 MATERIALS SCIENCE↗

Modeling the Effect of Material Properties on Liquid-Alkaline Water Electrolysis

Liquid-alkaline water electrolyzers (LAWEs) use electricity to drive the conversion of water to H 2 and O 2 gas. These devices benefit from the use of low-cost nickel electrodes and metal-oxide separators, but suffer from lower current densities and higher cell voltages than proton-exchange-membrane water electrolyzers. Identifying the inefficiencies that result in this poor performance is key to mitigating losses and optimizing LAWEs. Here, we report an experimentally-validated 1-D continuum model of a LAWE that elucidates the gradients within the cell, simulates H 2 crossover, and projects the energy improvements made possible by modulating the properties of the electrodes and separator. The model captures the Nernstian polarization losses and the distribution of gas- and liquid-phases within the electrodes, enabling quantification of energy losses associated with kinetic, ohmic, and bubble-induced (mass-transport) resistances. Simulations demonstrate that LAWE can achieve energy intensities of 50 kWh kg −1 of H 2 at 1 A cm −2 using improved electrode and separator properties.

08 HYDROGEN↗