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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

An Evidence-Based Evaluation of the Cumulative Effects of Tidal Freshwater and Estuarine Ecosystem Restoration on Endangered Juvenile Salmon in the Columbia River: Final Report

The listing of 13 salmon and steelhead stocks in the Columbia River basin (hereafter collectively referred to as “salmon”) under the Endangered Species Act of 1973, as amended, has stimulated tidal wetland restoration in the lower 235 kilometers of the Columbia River and estuary for juvenile salmon habitat functions. The purpose of the research reported herein was to evaluate the effect on listed salmon of the restoration effort currently being conducted under the auspices of the federal Columbia Estuary Ecosystem Restoration Program (CEERP). Linking changes in the quality and landscape pattern of tidal wetlands in the lower Columbia River and estuary (LCRE) to salmon recovery is a complex problem because of the characteristics of the ecosystem, the salmon, the restoration actions, and available sampling technologies. Therefore, we designed an evidence-based approach to develop, synthesize, and evaluate information to determine early-stage (~10 years) outcomes of the CEERP. We developed an ecosystem conceptual model and from that, a primary hypothesis that habitat restoration activities in the LCRE have a cumulative beneficial effect on juvenile salmon. There are two necessary conditions of the hypothesis: • habitat-based indicators of ecosystem controlling factors, processes, and structures show positive effects from restoration actions, and • fish-based indicators of ecosystem processes and functions show positive effects from restoration actions and habitats undergoing restoration. Our evidence-based approach to evaluate the primary hypothesis incorporated seven lines of evidence, most of which are drawn from the LCRE. The lines of evidence are spatial and temporal synergies, cumulative net ecosystem improvement, estuary-wide meta-analysis, offsite benefits to juvenile salmon, landscape condition evaluation, and evidence-based scoring of global literature. The general methods we used to develop information for the lines of evidence included field measurements, data analyses, modeling, meta-analysis, and reanalysis of previously collected data sets. We identified a set of 12 ancillary hypotheses regarding habitat and salmon response. Each ancillary hypothesis states that the response metric will trend toward conditions at relatively undisturbed reference sites. We synthesized the evidence for and against the two necessary conditions by using eleven causal criteria: strength, consistency, specificity, temporality, biological gradient, plausibility, coherence, experiment, analogy, complete exposure pathway, and predictive performance. Our final evaluation included cumulative effects assessment because restoration is occurring at multiple sites and the collective effect is important to salmon recovery. We concluded that all five lines of evidence from the LCRE indicated positive habitat-based and fish-based responses to the restoration performed under the CEERP, although tide gate replacements on small sloughs were an exception. Our analyses suggested that hydrologic reconnections restore access for fish to move into a site to find prey produced there. Reconnections also restore the potential for the flux of prey from the site to the main stem river, where our data show that they are consumed by salmon. We infer that LCRE ecosystem restoration supports increased juvenile salmon growth and enhanced fitness (condition), thereby potentially improving survival rates during the early ocean stage.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The Splitting of Double-component Active Asteroid P/2016 J1 (PANSTARRS)

We present deep imaging observations, orbital dynamics, and dust-tail model analyses of the double-component asteroid P/2016 J1 (J1-A and J1-B). The observations were acquired at the Gran Telescopio Canarias (GTC) and the Canada–France–Hawaii Telescope (CFHT) from mid-March to late July of 2016. A statistical analysis of backward-in-time integrations of the orbits of a large sample of clone objects of P/2016 J1-A and J1-B shows that the minimum separation between them occurred most likely ∼2300 days prior to the current perihelion passage, i.e., during the previous orbit near perihelion. This closest approach was probably linked to a fragmentation event of their parent body. Monte Carlo dust-tail models show that those two components became active simultaneously ∼250 days before the current perihelion, with comparable maximum loss rates of ∼0.7 and ∼0.5 kg s{sup −1}, and total ejected masses of 8 × 10{sup 6} and 6 × 10{sup 6} kg for fragments J1-A and J1-B, respectively. Consequently, the fragmentation event and the present dust activity are unrelated. The simultaneous activation times of the two components and the fact that the activity lasted 6–9 months or longer, strongly indicate ice sublimation as the most likely mechanism involved in the dust emission process.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

Provenance Representation in the Global Change Information System (GCIS)

Global climate change is a topic that has become very controversial despite strong support within the scientific community. It is common for agencies releasing information about climate change to be served with Freedom of Information Act (FOIA) requests for everything that led to that conclusion. Capturing and presenting the provenance, linking to the research papers, data sets, models, analyses, observation instruments and satellites, etc. supporting key findings has the potential to mitigate skepticism in this domain. The U.S. Global Change Research Program (USGCRP) is now coordinating the production of a National Climate Assessment (NCA) that presents our best understanding of global change. We are now developing a Global Change Information System (GCIS) that will present the content of that report and its provenance, including the scientific support for the findings of the assessment. We are using an approach that will present this information both through a human accessible web site as well as a machine readable interface for automated mining of the provenance graph. We plan to use the developing W3C PROV Data Model and Ontology for this system.

Tilmes, Curt↗
DOE OSTI2020

Clumped isotope constraints on changes in latest Pleistocene hydroclimate in the northwestern Great Basin: Lake Surprise, California

Abstract During the Last Glacial Maximum (LGM) and subsequent deglaciation, the Great Basin in the southwestern United States was covered by numerous extensive closed-basin lakes, in stark contrast with the predominately arid climate observed today. This transition from lakes in the Late Pleistocene to modern aridity implies large changes in the regional water balance. Whether these changes were driven by increased precipitation rates due to changes in atmospheric dynamics, decreased evaporation rates resulting from temperature depression and summer insolation changes, or some combination of the two remains uncertain. The factors contributing to these large-scale changes in hydroclimate are critical to resolve, given that this region is poised to undergo future anthropogenic-forced climate changes with large uncertainties in model simulations for the 21st century. Furthermore, there are ambiguous constraints on the magnitude and even the sign of changes in key hydroclimate variables between the Last Glacial Maximum and the present day in both proxy reconstructions and climate model analyses of the region. Here we report thermodynamically derived estimates of changes in temperature, precipitation, and evaporation rates, as well as the isotopic composition of lake water, using clumped isotope data from an ancient lake in the northwestern Great Basin, Lake Surprise (California). Compared to modern climate, mean annual air temperature at Lake Surprise was 4.7 °C lower during the Last Glacial Maximum, with decreased evaporation rates and similar precipitation rates to modern. During the mid-deglacial period, the growth of Lake Surprise implied that the lake hydrologic budget briefly departed from steady state. Our reconstructions indicate that this growth took place rapidly, while the subsequent lake regression took place over several thousand years. Using models for precipitation and evaporation constrained from clumped isotope results, we determine that the disappearance of Lake Surprise coincided with a moderate increase in lake temperature, along with increasing evaporation rates outpacing increasing precipitation rates. Concomitant analysis of proxy data and climate model simulations for the Last Glacial Maximum are used to provide a robust means to understand past climate change, and by extension, predict how current hydroclimates may respond to expected future climate forcings. We suggest that an expansion of this analysis to more basins across a larger spatial scale could provide valuable insight into proposed climate forcings, and aid in climate model process depiction. Ultimately, our analysis highlights the importance of temperature-driven evaporation as a mechanism for lake growth and retreat in this region.

Geology↗
NASA NTRS2000

Satellite Observation of El Nino Effects on Amazon Forest Phenology and Productivity

Climate variability may affect the functioning of Amazon moist tropical forests, and recent modeling analyses suggest that the carbon dynamics of the region vary interannually in response to precipitation and temperature anomalies. However, due to persistent orbital and atmospheric artifacts in the satellite record, remote sensing observations have not provided quantitative evidence that climate variation affects Amazon forest phenology or productivity, We developed a method to minimize and quantify non-biological artifacts in NOAA AVHRR satellite data, providing a record of estimated forest phenological variation from 1982-1993. The seasonal Normalized Difference Vegetation Index (NDVI) amplitude (a proxy for phenology) increased throughout much of the basin during El Nino periods when rainfall was anomalously low. Wetter La Nina episodes brought consistently smaller NDVI amplitudes. Using radiative transfer and terrestrial biogeochemical models driven by these satellite data, we estimate that canopy-energy absorption and net primary production of Amazon forests varied interannually by as much as 21% and 18%, respectively. These results provide large-scale observational evidence for interannual sensitivity to El Nino of plant phenology and carbon flux in Amazon forests.

Asner, Gregory P.↗
DOE OSTI2020

Physics and technology considerations for the deuterium–tritium fuel cycle and conditions for tritium fuel self sufficiency

The tritium aspects of the DT fuel cycle embody some of the most challenging feasibility and attractiveness issues in the development of fusion systems. The review and analyses in this paper provide important information to understand and quantify these challenges and to define the phase space of plasma physics and fusion technology parameters and features that must guide a serious R&D in the world fusion program. We focus in particular on components, issues and R&D necessary to satisfy three 'principal requirements': (1) achieving tritium self-sufficiency within the fusion system, (2) providing a tritium inventory for the initial start-up of a fusion facility, and (3) managing the safety and biological hazards of tritium. A primary conclusion is that the physics and technology state-of-the-art will not enable DEMO and future power plants to satisfy these principal requirements. We quantify goals and define specific areas and ideas for physics and technology R&D to meet these requirements. A powerful fuel cycle dynamics model was developed to calculate time-dependent tritium inventories and flow rates in all parts and components of the fuel cycle for different ranges of parameters and physics and technology conditions. Dynamics modeling analyses show that the key parameters affecting tritium inventories, tritium start-up inventory, and tritium self-sufficiency are the tritium burn fraction in the plasma (f b ), fueling efficiency (η f ), processing time of plasma exhaust in the inner fuel cycle (t p ), reactor availability factor (AF), reserve time (tr) which determines the reserve tritium inventory needed in the storage system in order to keep the plant operational for time t r in case of any malfunction of any part of the tritium processing system, and the doubling time (t d ). Results show that η f f b > 2% and processing time of 1–4 h are required to achieve tritium self-sufficiency with reasonable confidence. For η f f b = 2% and processing time of 4 h, the tritium start-up inventory required for a 3 GW fusion reactor is ~11 kg, while it is <5 kg if η f f b = 5% and the processing time is 1 h. To achieve these stringent requirements, a serious R&D program in physics and technology is necessary. The EU-DEMO direct internal recycling concept that carries fuel directly from the plasma exhaust gas to the fueling systems without going through the isotope separation system reduces the overall processing time and tritium inventories and has positive effects on the required tritium breeding ratio (TBR R ). A significant finding is the strong dependence of tritium self-sufficiency on the reactor availability factor. Simulations show that tritium self-sufficiency is: impossible if AF < 10% for any η f f b , possible if AF > 30% and 1% ≤ η f f b ≤ 2%, and achievable with reasonable confidence if AF > 50% and η f f b > 2%. These results are of particular concern in light of the low availability factor predicted for the near-term plasma-based experimental facilities (e.g. FNSF, VNS, CTF), and can have repercussions on tritium economy in DEMO reactors as well, unless significant advancements in RAMI are made. There is a linear dependency between the tritium start-up inventory and the fusion power. The required tritium start-up inventory for a fusion facility of 100 MW fusion power is as small as 1 kg. Since fusion power plants will have large powers for better economics, it is important to maintain a 'reserve' tritium inventory in the tritium storage system to continue to fuel the plasma and avoid plant shutdown in case of malfunctions of some parts of the tritium processing lines. But our results show that a reserve time as short as 24 h leads to unacceptable reserve and start-up inventory requirements. Therefore, high reliability and fast maintainability of all components in the fuel cycle are necessary in order to avoid the need for storing reserve tritium inventory sufficient for continued fusion facility operation for more than a few hours. The physics aspects of plasma fueling, tritium burn fraction, and particle and power exhaust are highly interrelated and complex, and predictions for DEMO and power reactors are highly uncertain because of lack of experiments with burning plasma. Fueling by pellet injection on the high field side of tokamak has evolved to be the preferred method to fuel a burning plasma. Extrapolation from the DIII-D penetration scaling shows fueling efficiency expected in DEMO to be <25%, but such extrapolations are highly uncertain. The fueling efficiency of gas in a reactor relevant regime is expected to be extremely poor and not very useful for getting tritium into the core plasma efficiently. Gas fueling will nonetheless be useful for feedback control of the divertor operating parameters. Extensive modeling has been carried out to predict burn fraction, fueling requirements, and fueling efficiency for ITER, DEMO, and beyond. The fueling rate required to operate Q = 10 ITER plasmas in order to provide the required core fueling, helium exhaust and radiative divertor plasma conditions for acceptable divertor power loads was calculated. If this fueling is performed with a 50–50 DT mix, the tritium burn fraction in ITER would be ~0.36%, which is too low to satisfy the self-sufficiency conditions derived from the dynamics modeling for fusion reactors. Extrapolation to DEMO using this approach would also yield similarly low burn fraction. Extensive analysis presented shows that specific features of edge neutral dynamics in ITER and fusion reactors, which are different from present experiments, open possibilities for optimization of tritium fueling and thus to improve the burn fraction. Using only tritium in pellet fueling of the plasma core, and only deuterium for edge density, divertor power load and ELM control results in significant increase of the burn fraction to 1.8–3.6%. These estimates are performed with physics models whose results cannot be fully validated for ITER and DEMO plasma conditions since these cannot be achieved in present tokamak experiments. Thus, several uncertainties remain regarding particle transport and scenario requirements in ITER and DEMO. The safety standard requirements for protection of the public and release guidelines for tritium have been reviewed. General safety approaches including minimizing tritium inventories, reducing tritium permeation through materials, and decontaminating material for waste disposal have been suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Hydrogen desorption using honeycomb finned heat exchangers integrated in adsorbent storage systems

One of the main technical hurdles associated with adsorbent based hydrogen storage systems is relative to their ability to discharge hydrogen effectively, as dictated by fuel cell requirements. In this study, a new honeycomb finned heat exchanger concept was examined to evaluate its potential as a heat transfer system for hydrogen desorption. A bench scale 0.5 L vessel was equipped with the proposed heat exchanger, filled with MOF-5® adsorbent material. The heating power, required to desorb hydrogen, was provided by a 100 W electric heater placed in the center of the honeycomb structure. Two desorption tests, at room temperature and under cryogenic temperatures, were carried out to evaluate the hydrogen desorption performance of the proposed system under different operating conditions. The bench scale vessel performance was verified from both an experimental and a modeling point of view, demonstrating the ability to desorb about 45% of the adsorbed hydrogen in reduced time and applying low heating power. Further modeling analyses were also carried out showing the potential of the proposed system to reach high hydrogen discharging rates at cryogenic temperature conditions and operating pressures between 100 bar and 5 bar. The proposed adsorption system also demonstrated to be able to discharge all the available hydrogen in less than 500 s operating at cryogenic conditions and with a nominal heating power of 100 W.

25 ENERGY STORAGE↗
DOE OSTI2013

Numerical modeling of geomechanical processes related to CO 2 injection within generic reservoirs

In this project generic anticline structures have been used for numerical modeling analyses to study the influence of geometrical parameters, fluid flow boundary conditions, in situ stress regime and inter-bedding friction coefficient on geomechanical risks such as fracture reactivation and fracture generation. The resulting stress states for these structures are also used to determine safe drilling directions and a methodology for wellbore trajection optimization is developed that is applicable for non-Andersonian stress states. The results of the fluid flow simulation show that the type of fluid flow boundary condition is of utmost importance and has significant impact on all injection related parameters. It is recommended that further research is conducted to establish a method to quantify the fluid flow boundary conditions for injection applications. The results of the geomechanical simulation show that in situ stress regime is a crucial, if not the most important, factor determining geomechanical risks. For extension and strike slip stress regimes anticline structures should be favored over horizontally layered basin as they feature higher ΔP c magnitudes. If sedimentary basins are tectonically relaxed and their state of stress is characterized by the uni-axial strain model the basin is in exact frictional equilibrium and fluids should not be injected. The results also show that low inter bedding friction coefficients effectively decouple layers resulting in lower ΔP c magnitudes, especially for the compressional stress regime.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Special Analysis for the Disposal of the Consolidated Edison Uranium Solidification Project Waste Stream at the Area 5 Radioactive Waste Management Site, Nevada National Security Site, Nye County, Nevada

The purpose of this Special Analysis (SA) is to determine if the Oak Ridge (OR) Consolidated Edison Uranium Solidification Project (CEUSP) uranium-233( 233 U) waste stream (DRTK000000050, Revision 0) is acceptable for shallow land burial (SLB) at the Area 5 Radioactive Waste Management Site (RWMS) on the Nevada National Security Site (NNSS). The CEUSP 233 U waste stream requires a special analysis because the concentrations of thorium- 229 ( 229 Th), 230 Th, 232 U, 233 U, and 234 U exceeded their NNSS Waste Acceptance Criteria action levels. The acceptability of the waste stream is evaluated by determining if performance assessment (PA) modeling provides a reasonable expectation that SLB disposal is protective of human health and the environment. The CEUSP 233 U waste stream is a long-lived waste with unique radiological hazards. The SA evaluates the long-term acceptability of the CEUSP 233 U waste stream for near-surface disposal as a two tier process. The first tier, which is the usual SA process, uses the approved probabilistic PA model to determine if there is a reasonable expectation that disposal of the CEUSP 233 U waste stream can meet the performance objectives of U.S. Department of Energy Manual DOE M 435.1-1, “Radioactive Waste Management,” for a period of 1,000 years (y) after closure. The second tier addresses the acceptability of the OR CEUSP 233 U waste stream for near-surface disposal by evaluating long-term site stability and security, by performing extended (i.e., 10,000 and 60,000 y) modeling analyses, and by evaluating the effect of containers and the depth of burial on performance. Tier I results indicate that there is a reasonable expectation of compliance with all performance objectives if the OR CEUSP 233 U waste stream is disposed in the Area 5 RWMS SLB disposal units. The maximum mean and 95 th percentile PA results are all less than the performance objective for 1,000 y. Monte Carlo uncertainty analysis indicates that there is a high likelihood of compliance with all performance objectives. Tier II results indicate that the long-term performance of the OR CEUSP 233 U waste stream is protective of human health and the environment. The Area 5 RWMS is located in one of the least populated and most arid regions of the U.S. Site characterization data indicate that infiltration of precipitation below the plant root zone at 2.5 meters (8.2 feet) ceased 10,000 to 15,000 y ago. The site is not expected to have a groundwater pathway as long as the current arid climate persists. The national security mission of the NNSS and the location of the Area 5 RWMS within the Frenchman Flat Corrective Action Unit require that access controls and land use restrictions be maintained indefinitely. PA modeling results for 10,000 to 60,000 y also indicate that the OR CEUSP 233 U waste stream is acceptable for near-surface disposal. The mean resident air pathway annual total effective dose (TED), the resident all-pathways annual TED, and the acute drilling TED are less than their performance objectives for 10,000 y after closure. The mean radon-222 (222Rn) flux density exceeds the performance objective at 4,200 y, but this is due to waste already disposed at the Area 5 RWMS and is only slightly affected by disposal of the CEUSP 233 U. The peak resident all-pathways annual TED from CEUSP key radionuclides occurs at 48,000 y and is less than the 0.25 millisievert performance objective. Disposal of the OR CEUSP 233 U waste stream in a typical SLB trench slightly increases PA results. Increasing the depth was found to eliminate any impacts of the OR CEUSP 233 U waste stream. Containers could not be shown to have any significant impact on performance due to the long half-life of the waste stream and a lack of data for pitting corrosion rates of stainless steel in soil. The results of the SA indicate that all performance objectives can be met with disposal of the OR CEUSP 233 U waste stream in the SLB units at the Area 5 RWMS. The long-term performance of the OR CEUSP 233 U waste stream disposed in the near surface is protective of human health and the environment. The waste stream is recommended for disposal without conditions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Mechanisms of Ethylene Epoxidation over Silver from Machine Learning-Accelerated First-Principles Modeling and Microkinetic Simulations

In this work we employed machine learning-augmented density functional theory (DFT) thermodynamic calculations to assess the stability of different AgO x structures under catalytic ethylene epoxidation reaction conditions. We found that there are multiple AgO x surface motifs that could co-exist under the relevant conditions. These included Ag surface oxides (e.g., AgO_p(4 × 4) and Ag 1.83 O) and atomic oxygen-covered Ag(111) surfaces. Furthermore, we employed DFT calculations to evaluate the energetics of different reaction mechanisms by which ethylene and oxygen can react on these surfaces. These studies revealed several energetically viable reaction pathways for ethylene epoxidation. Microkinetic modeling analyses, based on the DFT-calculated reaction pathways, showed that ethylene epoxidation can proceed on all surfaces and that multiple pathways, including those involving Langmuir–Hinshelwood and Eley–Rideal mechanisms, could be involved in selective and unselective reactions. The diversity of mechanisms that we discovered in the context of the relatively simple ethylene epoxidation reaction on Ag suggests that the richness and complexity of surface chemistry are most likely a rule rather than an exception in heterogeneous catalytic chemical transformations on metal surfaces and that the concept of a single or even a dominant mechanism and reaction intermediates might need to be revisited for many reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

SPARCLE: Validation of Observing System Simulations (SPace Readiness Coherent Lidar Experiment)

NASA recently approved a mission to fly a Doppler Wind Lidar (DWL) on a U.S. Space Shuttle. SPARCLE, managed by Marshall Space Flight Center in Huntsville, AL, is targeted for launch in March 2001. This mission is viewed as a necessary demonstration of a solid state (2 micron) lidar using coherent detection before committing resources to a 3-5 year research or operational mission. While, to many, this shuttle mission is seen as the first step in a series leading to a fully operational wind observing system, to others, it is a chance to validate predictions of performance based upon theoretical models, analyses of airborne and ground-based data, and sophisticated observing system simulation experiments. This paper will be presented in two parts: first a brief overview of the SPARCLE mission and second, a summary of current performance predictions and key contributions from ground- based and airborne DWL research. The SPARCLE instrument is a 100 mJ, 6 Hz, diode-pumped 2-micron laser with a .25 m telescope using heterodyne mixing in a fiber and an InGaAs detector. A 25 cm silicon wedge scanner will be used in step-stare modes with dwells ranging from 60 seconds to .5 seconds. Pointing knowledge is achieved with a dedicated GPS/INS mounted close to the lidar. NASA's Hitchhiker program is providing the instrument enclosures (2 cans) and mission logistics support. An on-board data system is sized to record 150 Gbytes of raw signal from a two 400 MHZ A/D converters. On-board signal processing will be used to control the frequency of the Local Oscillator. SPARCLE is predicted to have a single shot backscatter sensitivity near 1x10(exp -6) m-1 sr-1, To achieve higher sensitivity, shot accumulation will be employed. Ground-based, 2 micron DWLs have been used to assess the benefits of shot accumulation (approximately SQRT for SNR). Airborne programs like MACAWS have provided good datasets for evaluating various sampling strategies and signal processing algorithms. Using these real data to calibrate our simulation models, we can describe when and how well SPARCLE is expected to preform. Outputs from these performance models will be presented.

Emmitt, G. D.↗
DOE OSTI2013

Ion Fast Ignition-Establishing a Scientific Basis for Inertial Fusion Energy --- Final Report

The Fast Ignition (FI) Concept for Inertial Confinement Fusion (ICF) has the potential to provide a significant advance in the technical attractiveness of Inertial Fusion Energy reactors. FI differs from conventional ?central hot spot? (CHS) target ignition by decoupling compression from heating: using a laser (or heavy ion beam or Z pinch) drive pulse (10?s of nanoseconds) to create a dense fuel and a second, much shorter (~10 picoseconds) high intensity pulse to ignite a small volume within the dense fuel. The compressed fuel is opaque to laser light. The ignition laser energy must be converted to a jet of energetic charged particles to deposit energy in the dense fuel. The original concept called for a spray of laser-generated hot electrons to deliver the energy; lack of ability to focus the electrons put great weight on minimizing the electron path. An alternative concept, proton-ignited FI, used those electrons as intermediaries to create a jet of protons that could be focused to the ignition spot from a more convenient distance. Our program focused on the generation and directing of the proton jet, and its transport toward the fuel, none of which were well understood at the onset of our program. We have developed new experimental platforms, diagnostic packages, computer modeling analyses, and taken advantage of the increasing energy available at laser facilities to create a self-consistent understanding of the fundamental physics underlying these issues. Our strategy was to examine the new physics emerging as we added the complexity necessary to use proton beams in an inertial fusion energy (IFE) application. From the starting point of a proton beam accelerated from a flat, isolated foil, we 1) curved it to focus the beam, 2) attached the foil to a superstructure, 3) added a side sheath to protect it from the surrounding plasma, and finally 4) studied the proton beam behavior as it passed through a protective end cap into plasma. We built up, as we proceeded, a self-consistent picture of the quasi-neutral plasma jet that is the proton beam that, for the first time, included the role of the hot electrons in shaping the jet. Controlling them?through design of the accelerating surface and its connection to the surrounding superstructure?is critical; their uniform spread across the proton accelerating area is vital, but their presence in the jet opposes focus; their electron flow away from the acceleration area reduces conversion efficiency but can also increase focusing ability. The understanding emerging from our work and the improved simulation tools we have developed allow designing structures that optimize proton beams for focused heating. Our findings include: ? The achievable focus of proton beams is limited by the thermal pressure gradient in the laser-generated hot electrons that drive the process. This bending can be suppressed using a controlled flow of hot electrons along the surrounding cone wall, which induces a local transverse focusing sheath electric field. The resultant (vacuum-focused) spot can meet IFE requirements. ? Confinement of laser-generated electrons to the proton accelerating area can be achieved by supporting targets on thin struts. That increases laser-to-proton conversion energy by ~50%. As noted above, confinement should not be total; necessary hot-electron leakage into the surrounding superstructure for proton focusing can be controlled by with the strut width/number. ? Proton jets are further modified as they enter the fuel through the superstructure?s end cap. They can generate currents during that transit that further focus the proton beams. We developed a new ion stopping module for LSP code that properly accounted for changes in stopping power with ionization (e.g. temperature), and will be using it in future studies. The improved understanding, new experimental platforms, and the self-consistent modeling capability allow researchers a new ability to investigate the interaction of large ion currents with warm dense matter. That is of direct importance to the creation and investigation of all aspects of warm dense matter as well as to proton-ignited FI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2018

Generation of Mars Helicopter Rotor Model for Comprehensive Analyses

The present research is aimed at providing a performance model for the Mars Helicopter (MH), to understand the complexity of the flow, and identify future regions of improvement. The low density of the Martian atmosphere and the relatively small MH rotor, result in very low chord-based Reynolds number flows. The low density and Reynolds numbers reduce the lifting force and lifting efficiency, respectively. The high drag coefficients in subcritical flow, especially for thicker sections, are attributed to laminar separation from the rear of the airfoil. In the absence of test data, efforts have been made to explore these effects using prior very low Reynolds number research efforts. The rotor chord-based Reynolds number range is observed to be subcritical, which makes boundary layer transition unlikely to occur. The state of the two-dimensional rotor boundary layer in hover is approximated by calculating the instability point, laminar separation point, and the transition location to provide understanding of the flow state in the high Mach-low Reynolds number regime. The results are used to investigate the need for turbulence modeling in Computational Fluid Dynamics (CFD) calculations afterwards. The goal is to generate a performance model for the MH rotor for a free wake analysis, because the computational budget for a complete Navier-Stokes solution for a rotating body-fitted rotor is substantial. In this study, a Reynolds-Averaged Navier-Stokes (RANS) based approach is used to generate the airfoil deck using C81Gen with stitched experimental data for very high angles of attack. A full Grid Resolution Study is performed and over 4,500 cases are completed to create the full airfoil deck. The laminar separation locations are predicted within the accuracy of the approximate method when compared with the CFD calculations. The model is presented through airfoil data tables (c81 files) that are used by comprehensive rotor analysis codes such as CAMRADII, or the mid-fidelity CFD solver RotCFD. Finally, the rotor performance is compared with experimental data from the 25ft Space Simulator at the NASA Jet Propulsion Laboratory (JPL) and shows good correlation for the rotor Figure of Merit over the available thrust range.

Model↗
DOE OSTI2024

Evolution of the Electronic and Excitonic Properties in 2D Ruddlesden–Popper Perovskites Induced by Bifunctional Ligands

2D Ruddlesden–Popper metal‐halide perovskites exhibit structural diversity due to a variety of choices of organic ligands. Incorporating bifunctional ligands in such materials is particularly intriguing since it can result in novel electronic properties and functions. However, an in‐depth understanding of the effects of bifunctional ligands on perovskite structures and, consequently, their electronic and excitonic properties, is still lacking. Here, in this work, n = 1 2D perovskites built with organic ligands containing ─CN, ─OH, ─COOH, ─phenyl (Ph), and ─CH 3 functional groups are investigated using ultraviolet and inverse photoemission spectroscopies, density functional theory calculations, and tight‐binding model analyses. The experimentally determined electronic gaps of the ─CN, ─COOH, ─Ph, and ─CH 3 based perovskites exhibit a strong correlation with the in‐plane Pb─I─Pb bond angle, while the ─OH based perovskite deviates from the linear trend. Based on the band structure calculations, this anomaly is attributed to the out‐of‐plane dispersion, caused predominantly by significant interlayer electronic coupling that is present in ─OH based perovskites. These results highlight the complex and diverse impacts of organic ligands on electronic properties, especially in terms of the involvement of strong interlayer electronic coupling. The impact of the bifunctional ligands on the evolution of the exciton binding energy is also addressed.

2D perovskites↗
DOE OSTI2021

Single-top-quark production in the t-channel at NNLO

We present a calculation of t-channel single-top-quark production and decay in the five-flavor scheme at NNLO. Our results resolve a disagreement between two previous calculations of this process that found a difference in the inclusive cross section at the level of the NNLO coefficient itself. We compare in detail with the previous calculations at the inclusive, differential and fiducial level including b-quark tagging at a fixed scale μ = m t . In addition, we advocate the use of double deep inelastic scattering (DDIS) scales ( μ 2 = Q 2 for the light-quark line and μ 2 = Q 2 + m t 2 for the heavy-quark line) that maximize perturbative stability and allow for robust scale uncertainties. All NNLO and NLOⓍNLO contributions for production and decay are included in the on-shell and vertex-function approximation. We present fiducial and differential results for a variety of observables used in Standard Model and Beyond Standard Model analyses, and find an important difference between the NLO and NNLO predictions of exclusive t + n-jet cross sections. Overall we find that NNLO corrections are crucial for a precise identification of the t-channel process.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Model-based Approaches for the Determination of Lipid Bilayer Structure from Small-Angle Neutron and X-ray Scattering Data

Some of our recent work has resulted in the detailed structures of fully hydrated, fluid phase phosphatidylcholine (PC) and phosphatidylglycerol (PG) bilayers. These structures were obtained from the joint refinement of small-angle neutron and X-ray data using the scattering density profile (SDP) models developed by Ku erka et al. (Ku erka et al. 2012; Ku erka et al. 2008). In this review, we first discuss models for the standalone analysis of neutron or X-ray scattering data from bilayers, and assess the strengths and weaknesses inherent in these models. In particular, it is recognized that standalone data do not contain enough information to fully resolve the structure of inherently disordered fluid bilayers, and therefore may not provide a robust determination of bilayer structural parameters, including the much sought after area per lipid. We then discuss the development of matter density-based models (including the SDP model) that allow for the joint refinement of different contrast neutron and X-ray data sets, as well as the implementation of local volume conservation in the unit cell (i.e., ideal packing). Such models provide natural definitions of bilayer thicknesses (most importantly the hydrophobic and Luzzati thicknesses) in terms of Gibbs dividing surfaces, and thus allow for the robust determination of lipid areas through equivalent slab relationships between bilayer thickness and lipid volume. In the final section of this review, we discuss some of the significant findings/features pertaining to structures of PC and PG bilayers as determined from SDP model analyses.

Heberle, Frederick A↗
DOE OSTI2019

Twin formation from a twin boundary in Mg during in-situ nanomechanical testing

An important fundamental question regarding deformation twinning is whether it is possible for twins to nucleate at boundaries or interfaces when specific stress fields are present. A corollary that follows from this question is: if this is indeed possible, what determines the proper stress field and how does it occur at the nanoscale? Here, we demonstrate the application of an in-situ nanoindentation approach to confine and dynamically capture the stages in the formation of a deformation twin at an internal twin boundary in single crystal Mg. We observe the formation of contraction twin embryos at the pre-existing extension twin boundary, and the subsequent propagation of the twin embryos into the crystal. We reveal an intermediate step, involving the coalescence of tiny embryos into a larger embryo before the nucleus emanates into the crystal. De-twinnning of the twin embryos is captured during unloading and shown to leave a remnant nanosized twin (<10 nm) after complete unloading. A 3D full-field, crystal plasticity model identifies that the twin type and variant selection of the stable embryo are governed by the internal local stress state prevailing at the pre-existing twin boundary. The possible role played by dislocations and boundary structure (incoherent vs. coherent) in embryo formation, as suggested by the TEM and modeling analyses, are discussed.

grains and interfaces, magnesium alloys, plasticit↗
DOE OSTI2016

Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures

There is a dearth of experimental data which examine the fundamental low-temperature ignition (T < 900 K) behavior of toluene resulting in a lack of data for the construction, validation, and interpretation of chemical kinetic models for commercial fuels. In order to gain a better understanding of its combustion chemistry, dimethyl ether (DME) has been used as a radical initiator to induce ignition in this highly knock resistant aromatic, and its influence on the combustion of toluene ignition was studied in both shock tube and rapid compression machines as a function of temperature (624–1459 K), pressure (20–40 atm), equivalence ratio (0.5–2.0), and blending ratio (100% toluene, 76% toluene (76T/24D), 58% toluene (58T/42D), 26% toluene (26T/74D) and 100% DME). We use several literature chemical kinetic models to interpret our experimental results. For mixtures containing high concentrations of toluene at low-temperatures none of these are capable of reproducing experiment. This then implies an incomplete understanding of the low-temperature oxidation pathways which control its ignition in our experimental reactors, and by extension, in spark- (SI) and compression-ignition (CI) engines, and an updated detailed chemical kinetic model is presented for engineering applications. Model analyses indicate that although the initial fate of the fuel is dominated by single-step H-atom abstraction reactions from both the benzylic and phenylic sites, the subsequent fate of the allylic and vinylic radicals formed is much more complex. Further experimental and theoretical endeavors are required to gain a holistic qualitative and quantitative chemical kinetics based understanding of the combustion of pure toluene, toluene blends, and commercial fuels containing other aromatic components, at temperatures of relevance to SI and CI engines.

30 DIRECT ENERGY CONVERSION↗