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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Considerations for Health and Performance during Surface Extravehicular Activities

BACKGROUND: NASA’s objectives for expanding human presence beyond low Earth orbit will require Extravehicular Activities (EVAs) on lunar and planetary surfaces. Given the physiological and functional demands of conducting surface EVAs in a pressurized spacesuit in reduced gravity environments, there is a possibility that crew injury and compromised physiological and/or functional performance may present. OVERVIEW: Many human health and performance knowledge gaps exist in regards to exploration EVA that require characterization to ensure safety, reliability, and mission success. To address knowledge gaps, EVA simulations in Earth-based analog environments and/or spacesuit simulators can be utilized to provide valuable insights into task-based physiologic and metabolic costs, cognitive loads, and associated operational limitations to inform future mission concepts. Physical workloads approaching 60% of maximum metabolic rates and 85% age-predicted heart rate maxima; core body temperatures approaching 100° F; and subjective responses indicating limited spare cognitive capacity via Bedford scale have been observed during ground-based exploration EVA simulations in the NASA Active Response Gravity Offload Simulator (ARGOS) and Neutral Buoyancy Lab (NBL) during simulated planetary EVAs in pressurized suits. Further, ground-based EVA analogs vary in their ability to simulate planetary EVA and resulting physical workloads. DISCUSSION: Metabolic costs, thermal burdens, functional strength, and cognitive impacts have been and must continue to be assessed in ground-based analogs to fully characterize operational demands and crew readiness levels for exploration EVA. Considerations should be given to enabling a new concept of high-tempo surface EVA operations and associated work-rest intervals, understanding human health and performance impacts of evolving commercial suit designs and capabilities, and predictive modeling and decision support capabilities to enable safe and successful EVA operations.

P Estep↗
DOE OSTI2021

Investigation of high-pressure turbulent jets using direct numerical simulation

Direct numerical simulations of free round jets at a Reynolds number (Re D ) of 5000, based on jet diameter (D) and jet-exit bulk velocity (U e ), are performed to study jet turbulence characteristics at supercritical pressures. The jet consists of nitrogen (N 2 ) that is injected into N 2 at the same temperature. To understand turbulent mixing, a passive scalar is transported with the flow at unity Schmidt number. Two sets of inflow conditions that model jets issuing from either a smooth contraction nozzle (laminar inflow) or a long pipe nozzle (turbulent inflow) are considered. By changing one parameter at a time, the simulations examine the jet-flow sensitivity to the thermodynamic condition (characterized in terms of the compressibility factor ($Z$) and the normalized isothermal compressibility), inflow condition and ambient pressure (p ∞ ) spanning perfect- to real-gas conditions. The inflow affects flow statistics in the near field (containing the potential core closure and the transition region) as well as further downstream (containing fully developed flow with self-similar statistics) at both atmospheric and supercritical p ∞ . The sensitivity to inflow is larger in the transition region, where the laminar-inflow jets exhibit dominant coherent structures that produce higher mean strain rates and higher turbulent kinetic energy than in turbulent-inflow jets. Decreasing $Z$ at a fixed supercritical p ∞ enhances pressure and density fluctuations (non-dimensionalized by local mean pressure and density, respectively), but the effect on velocity fluctuations depends also on the local flow dynamics. When $Z$ is reduced, large mean strain rates in the transition region of laminar-inflow jets significantly enhance velocity fluctuations (non-dimensionalized by local mean velocity) and scalar mixing, whereas the effects are minimal in jets from turbulent inflow.

42 ENGINEERING↗
DOE OSTI2017

Supercharging a MnO 2 Nanowire: An Amine-Altered Morphology Retains Capacity at High Rates and Mass Loadings

The influence of hexamethylenetetraamine (HMTA) on the morphology of $δ$-MnO 2 and its properties for electrical energy storage are investigated—specifically for ultrathick $δ$-MnO 2 layers in the micron scale. Planar arrays of gold@$δ$-MnO 2 , core@shell nanowires, were prepared by electrodeposition with and without the HMTA and their electrochemical properties were evaluated. HMTA alters the MnO 2 in three ways: First, it creates a more open morphology for the MnO 2 coating, characterized by “petals” with a thickness of 6 to 9 nm, rather than much thinner $δ$-MnO 2 sheets seen in the absence of HMTA. Second, the electronic conductivity of the $δ$-MnO 2 is increased by an order of magnitude. Third, $δ$-MnO 2 prepared in HMTA shows a (001) interlayer spacing that is expanded by ≈30% possibly accelerating Li transport. The net effect of “HTMA doping” is to dramatically improve high rate performance, culminating in an increase in the specific capacity for the thickest MnO 2 shells examined here by a factor of 15 at 100 mV/s.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental demonstration of attosecond pump–probe spectroscopy with an X-ray free-electron laser

Pump–probe experiments with subfemtosecond resolution are the key to understanding electronic dynamics in quantum systems. Here we demonstrate the generation and control of subfemtosecond pulse pairs from a two-colour X-ray free-electron laser. By measuring the delay between the two pulses with an angular streaking diagnostic, we characterize the group velocity of the X-ray free-electron laser and show control of the pulse delay down to 270as. Here, we confirm the application of this technique to a pump–probe measurement in core-ionized para-aminophenol. These results reveal the ability to perform pump–probe experiments with subfemtosecond resolution and atomic site specificity.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Motorette Thermal Performance Testing and Modeling for an Electric Motor with Additively Manufactured Hollow Conductors with Integrated Heat Pipes

This paper discusses the design, build and test of a motorette to characterize the thermal performance of an additively manufactured coil integrated with heat pipes. The motorette is powered using a variable frequency AC power supply and cooled through two independent cooling systems. The first cooling system cools the stator core using forced convection of air flowing over a finned heat sink mounted on the stator outer diameter. The second cooling system cools the heat pipes using forced convection of 50-50 water ethylene glycol (WEG) mixture flowing through condenser chambers. A 3D thermal FEA model of the setup is built and heat transfer coefficients (HTC) of convective boundaries are computed using coolant flow rates from test data and empirical equations. Temperature at locations on the coil and heat sink are recorded and compared to thermal model predicted values. A maximum temperature error of 22.7% occurs at 180ARMS and 800 Hz operating point for the AM dual coil. The thermal model provides higher temperatures compared to test results and hence it is on the conservative side but in general, there is good correlation between test and model results. Lastly, opportunities for improvement to both test data measurement and 3D thermal FEA modeling are discussed.

additive manufacturing↗
DOE OSTI2020

Characteristics of Ice Cloud–Precipitation of Warm Season Mesoscale Convective Systems over the Great Plains

Abstract In this study, the mesoscale convective systems (MCSs) are tracked using high-resolution radar and satellite observations over the U.S. Great Plains during April–August from 2010 to 2012. The spatiotemporal variability of MCS precipitation is then characterized using the Stage IV product. We found that the spatial variability and nocturnal peaks of MCS precipitation are primarily driven by the MCS occurrence rather than the precipitation intensity. The tracked MCSs are further classified into convective core (CC), stratiform rain (SR), and anvil clouds regions. The spatial variability and diurnal cycle of precipitation in the SR regions of MCSs are not as significant as those of MCS precipitation. In the SR regions, the high-resolution, long-term ice cloud microphysical properties [ice water content (IWC) and ice water paths (IWPs)] are provided. The IWCs generally decrease with height. Spatially, the IWC, IWP, and precipitation are all higher over the southern Great Plains than over the northern Great Plains. Seasonally, those ice and precipitation properties are all higher in summer than in spring. Comparing the peak timings of MCS precipitation and IWPs from the diurnal cycles and their composite evolutions, it is found that when using the peak timing of IWPSR as a reference, the heaviest precipitation in the MCS convective core occurs earlier, while the strongest SR precipitation occurs later. The shift of peak timings could be explained by the stratiform precipitation formation process. The IWP and precipitation relationships are different at MCS genesis, mature, and decay stages. The relationships and the transition processes from ice particles to precipitation also depend on the low-level humidity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Fiber optic system for direct detection of CO 2 leakage in carbon storage wells (Abbreviated Final Report)

The feasibility study focused on the development of new fiber for distributed chemical sensing that will allow direct detection of CO2 leakages in the environment. This is particularly important for monitoring well integrity for carbon capture and storage (CSS), which can provide early warning for an incoming well failure and potential CO2 leaking through it. We proposed Raman or IR interrogation within gas-filled Holey Fibers (HoFs) interleaved with Fiber Bragg Grating (FBG) sections, so that the location and concentration of the gases would be provided simultaneously. The methodology would overcome current roadblocks to using fiber optics for CO2 (and other gases) detection in wells with direct in-situ measurements of concentration along with other important parameters such as temperature and pressure. We were able to assess commercially available IR/Raman hollow core fiber and demonstrated detection of CO2 through them in our controlled environment setups at various pressure conditions. We have also established the ability of drilling precisely with fs-lases side holes to enable penetration of CO2 into the hollow core fiber and reduce diffusion rates. Open joint collars were also explored with double functionality: to obtain splice to solid core fiber critical for field deployment and create gas ingress locations. Both diffusion-only and pressurized fiber system have been constructed following COMSOL based semi-hybrid optical /fluidodynamics models. FBGs have been identified and procured and characterized. Along the work we leveraged internal modeling/design, photonics/laser characterization, optical fiber fabrication, and AM lab capabilities to design, develop and test in-house components or assemblies. Our results indicate the potential of HoF for CO2 downhole direct detection.

25 ENERGY STORAGE↗
DOE OSTI2022

MELCOR Accident Progression and Source Term Demonstration Calculations for a Heat Pipe Reactor

MELCOR is an integrated thermal hydraulics, accident progression, and source term code for reactor safety analysis that has been developed at Sandia National Laboratories for the United States Nuclear Regulatory Commission (NRC) since the early 1980s. Though MELCOR originated as a light water reactor (LWR) code, development and modernization efforts have expanded its application scope to includ e non-LWR reactor concepts. Current MELCOR development efforts include providing the NRC with the analytical capabilities to support regulatory readiness for licensing non-LWR techno logies under Strategy 2 of the NRC?s near- term Implementation Action Plans. Beginning with the Next Generation Nuclear Project (NGNP), MELCOR has undergone a range of enha ncements to provide analytical capabilities for modeling the spectrum of advanced non-LWR concepts. This report describes the generic plant model developed to demonstrate MELCOR capabilities to perform heat pipe reactor (HPR) safety evaluations. The generic plant mode l is based on a publicly-available Los Alamos National Laboratory (LANL) Megapower design as modified in the Idaho National Laboratory (INL) Design A description. For plant aspects (e.g., reactor building size and leak rate) that are not described in the LANL and INL references , the analysts made assumptions needed to construct a MELCOR full-plant model. The HP R uses high assay, low-enrichment uranium (HALEU) fuel with steel cladding that uses heat pipes to transfer heat to a secondary Brayton air cycle. The core region is surrounded by a stainless-steel shroud, alumina reflector, core barrel and boron carbide neutron shield. The reactor is secured inside a below-grade cavity, with the operating floor located above the cavity. Example calculations are performed to show the plant response and MELCOR capabilities to characterize a range of accident conditions. The accidents selected for evaluation consider a range of degraded and failed modes of operation for key safety functions providing re activity control, the primary and secondary system heat removal, and the effectiveness of th e confinement natural circulation flow into the reactor cavity (i.e., a flow blockage).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

The Foundational Industrial Energy Dataset (FIED): Open-Source Data on Industrial Facilities

The state of data on industrial energy use has co-evolved over several decades with the demands of industrial energy analysis. The most recent development - analysis in support of decarbonizing the industrial sector - has changed the characteristics of industrial data that are useful for analysts and model developers. Although data and its collection processes may be cast from a conventional viewpoint as objective and free from the influence of social dynamics, this provides an incomplete picture of not only the processes by which information is generated, but also the limitations and opportunities of data to be useful for analysis. The foundational industry energy data set (FIED) is a result of the confluence of trends in open data and the demand for higher resolution industrial energy analysis. The general approach to compiling the FIED involves accessing, filtering, and formatting data published by federal organizations on the Internet for public use. Unlike most industrial energy datasets, which are published by the U.S. Energy Information Administration (EIA), the FIED relies on core datasets from the U.S. Environmental Protection Agency (EPA). The FIED addresses several of the areas of growing disconnect between the demands of industrial energy analysis and the state of industrial energy data by providing unit-level characterization - including estimates of energy use, greenhouse gas emissions, and design capacities - for facilities that are identified by latitude and longitude. This enables local-level analysis of existing combustion equipment, as well as regional comparisons with traditional industrial energy data estimates. The report summarizes the general logic behind compiling the FIED. The FIED itself and its Python code are available from OpenEI and GitHub, respectively.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

The Isothermal Oxidation of High-Purity Aluminum at High Temperature

The isothermal oxidation in air of high purity aluminum sheet was studied as a function of temperature using Thermogravimetric Analysis simultaneously with Differential Scanning Calorimetry (TGA/DSC). The rates and extents of oxidation were found to be non-linear functions of the temperature, in agreement with the literature. Between 650 °C and 750 °C very little oxidation took place; at 850 °C oxidation occurred after an induction period, while at 950 °C oxidation occurred without an induction period. At oxidation temperatures between 1050 °C and 1150 °C rapid passivation of the surface of the aluminum occurred, while at 1250 °C and above, an initial rapid mass increase was observed, followed by a more gradual increase in mass. The initial rapid increase in mass was accompanied by a significant exotherm, which was quantified by DSC. At temperatures of 1050 °C and above the specimen coalesced into a spheroidal particle, whereas at lower temperatures the original morphology was retained due to the cohesive strength of the native oxide layer. Cross-sections of oxidized specimens were characterized by scanning electron microscopy (SEM); the observed alumina skin thicknesses correlated qualitatively with the observed mass increases. Interrogation of the surface of an oxidized spheroidal particle by SEM showed a fractured alumina shell around a partially hollow core of aluminum which appeared to have grain boundaries.

36 MATERIALS SCIENCE↗
NASA NTRS1997

The Topology of Symmetric Tensor Fields

Combinatorial topology, also known as "rubber sheet geometry", has extensive applications in geometry and analysis, many of which result from connections with the theory of differential equations. A link between topology and differential equations is vector fields. Recent developments in scientific visualization have shown that vector fields also play an important role in the analysis of second-order tensor fields. A second-order tensor field can be transformed into its eigensystem, namely, eigenvalues and their associated eigenvectors without loss of information content. Eigenvectors behave in a similar fashion to ordinary vectors with even simpler topological structures due to their sign indeterminacy. Incorporating information about eigenvectors and eigenvalues in a display technique known as hyperstreamlines reveals the structure of a tensor field. The simplify and often complex tensor field and to capture its important features, the tensor is decomposed into an isotopic tensor and a deviator. A tensor field and its deviator share the same set of eigenvectors, and therefore they have a similar topological structure. A a deviator determines the properties of a tensor field, while the isotopic part provides a uniform bias. Degenerate points are basic constituents of tensor fields. In 2-D tensor fields, there are only two types of degenerate points; while in 3-D, the degenerate points can be characterized in a Q'-R' plane. Compressible and incompressible flows share similar topological feature due to the similarity of their deviators. In the case of the deformation tensor, the singularities of its deviator represent the area of vortex core in the field. In turbulent flows, the similarities and differences of the topology of the deformation and the Reynolds stress tensors reveal that the basic addie-viscosity assuptions have their validity in turbulence modeling under certain conditions.

Levin, Yingmei↗
NASA NTRS2007

NASA Tech Briefs, March 2007

Topics include: Advanced Systems for Monitoring Underwater Sounds; Wireless Data-Acquisition System for Testing Rocket Engines; Processing Raw HST Data With Up-to-Date Calibration Data; Mobile Collection and Automated Interpretation of EEG Data; System for Secure Integration of Aviation Data; Servomotor and Controller Having Large Dynamic Range; Digital Multicasting of Multiple Audio Streams; Translator for Optimizing Fluid-Handling Components; AIRSAR Web-Based Data Processing; Pattern Matcher for Trees Constructed From Lists; Reducing a Knowledge-Base Search Space When Data Are Missing; Ground-Based Correction of Remote-Sensing Spectral Imagery; State-Chart Autocoder; Pointing History Engine for the Spitzer Space Telescope; Low-Friction, High-Stiffness Joint for Uniaxial Load Cell; Magnet-Based System for Docking of Miniature Spacecraft; Electromechanically Actuated Valve for Controlling Flow Rate; Plumbing Fixture for a Microfluidic Cartridge; Camera Mount for a Head-Up Display; Core-Cutoff Tool; Recirculation of Laser Power in an Atomic Fountain; Simplified Generation of High-Angular-Momentum Light Beams; Imaging Spectrometer on a Chip; Interferometric Quantum-Nondemolition Single-Photon Detectors; Ring-Down Spectroscopy for Characterizing a CW Raman Laser; Complex Type-II Interband Cascade MQW Photodetectors; Single-Point Access to Data Distributed on Many Processors; Estimating Dust and Water Ice Content of the Martian Atmosphere From THEMIS Data; Computing a Stability Spectrum by Use of the HHT; Theoretical Studies of Routes to Synthesis of Tetrahedral N4; Estimation Filter for Alignment of the Spitzer Space Telescope; Antenna for Measuring Electric Fields Within the Inner Heliosphere; Improved High-Voltage Gas Isolator for Ion Thruster; and Hybrid Mobile Communication Networks for Planetary Exploration.

Source record↗
DOE OSTI2020

Big Sky Regional Carbon Sequestration Partnership (Phase III Final Scientific/Technical Report)

The Big Sky Carbon Sequestration Partnership (BSCSP) pursued a Phase III demonstration project at Kevin Dome in north central Montana. Kevin Dome covers approximately 700 square miles and is a naturally occurring CO 2 reservoir that is flanked by oil and gas fields. The carbon dioxide (CO 2 ) is in the upper Devonian Duperow (carbonate) formation and does not reach the spill point of the dome; therefore, the dome has potential as a CO 2 sequestration reservoir, a CO 2 supply, or as both if anthropogenic sources and enhanced oil recovery (EOR) operations are associated with the dome. Kevin Dome could potentially act as a buffer to continue accepting anthropogenic CO 2 when EOR flooding operations are interrupted or completed. The project objective was to produce one million tonnes of CO 2 from the gas cap of Kevin Dome, pipe it laterally, inject, and re-store it in the brine leg of the same formation to test the hub / buffer storage concept. This was to be accomplished by drilling up to five production wells, building a short pipeline and compression facilities, and drilling an injection well and several monitoring wells. BSCSP commenced outreach and site characterization activities including acquiring baseline data for near-surface insurance monitoring, acquiring 3-dimensional, 9-component surface seismic over the project area, drilling two test wells (one in the production area and one in the injection area), coring key intervals, and performing comprehensive logging. Well tests of those wells revealed two barriers to the project. The production (Danielson 33-17) well was perforated in multiple zones but failed to produce any significant CO 2 . This was despite being drilled in the near vicinity of a historic well that had produced 3700 MCF per day in a drill stem test. Modeling indicated that this was likely due to a phase change during production causing a temperature drop resulting in hydrate and/or water ice formation that clogged the formation. Tests of the injection zone (Wallewein 22-1) well indicated total dissolved solids (TDS) slightly below the EPA required 10,000 parts per million (ppm) for a Class VI underground injection control permit. While the project was initiated before Class VI rules were promulgated, and this was an experimental project (seemingly qualified for a Class V permit), the Environmental Protection Agency (EPA) indicated that injection would require a Class VI permit. The low salinity result was unexpected as contours plotted based on regional formation water quality data indicated an expected TDS above 20,000 ppm, and wells between the recharge zone and the Wallewein well tested above 10,000 ppm. Faced with the inability to obtain an injection permit, the demonstration project could not proceed. However, the project had generated valuable samples and data on a large natural analog including 32 sq. mi. of 3-D, 9-C seismic, 430 ft. of carbonate core covering seven different depositional environments taken from areas with, and without the presence of CO 2 , 30 ft. of core of two caprocks, a tight carbonate and an anhydrite, a full set of modern logs on both wells, and well tests. DOE decided to re-scope the project around completing studies utilizing this data. This report covers both the initial scope and the re-scope (Task / Section numbers preceded with an R). While the report covers a wide range of project activities, highlights of this work include: Development of a geostatic model using neural nets to match well logs to facies and using multi-waveform seismic to inform reservoir heterogeneity; Unique mechanical testing of permeability – stress relationship in two caprock materials; Development of full waveform inversion to generate a high resolution velocity model; Model development for dual permeability (fracture and matrix) systems to better account for matrix-matrix interactions; Joint seismic wave inversion (including the first quadr-joint inversion) exhibiting better imaging of a challenging reservoir zone in stiff rock; Core flow and core flood results on a reactive carbonate; and Innovative laboratory measurements of seismic response of fractured core as a function of fluid fill.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

E ‐selective Semi‐hydrogenation of Alkynes under Mild Conditions by a Diruthenium Hydride Complex

Abstract The synthesis, characterization and catalytic activity of a new class of diruthenium hydrido carbonyl complexes bound to the t Bu PNNP expanded pincer ligand is described. Reacting t Bu PNNP with two equiv of RuHCl(PPh 3 ) 3 (CO) at 140 °C produces an insoluble air‐stable complex, which was structurally characterized as [Ru 2 ( t Bu PNNP)H(μ‐H)Cl(μ‐Cl)(CO) 2 ] ( 1 ) using solid‐state NMR, IR and X‐ray absorption spectroscopies and follow‐up reactivity. A reaction with KO t Bu results in deprotonation of a methylene linker to produce [Ru 2 ( t Bu PNNP * )H(μ‐H)(μ‐O t Bu)(CO) 2 ] ( 3 ) featuring a partially dearomatized naphthyridine core. This enables metal‐ligand cooperative activation of H 2 analogous to the mononuclear analogue, [Ru( t Bu PNP*)H(CO)]. In contrast to the mononuclear system, the bimetallic analogue 3 catalyzes the E ‐selective semi‐hydrogenation of alkynes at ambient temperature and atmospheric H 2 pressure with good functional group tolerance. Monitoring the semi‐hydrogenation of diphenylacetylene by 1 H NMR spectroscopy shows the intermediacy of Z ‐stilbene, which is subsequently isomerized to the E ‐isomer. Initial findings into the mode of action of this system are provided, including the spectroscopic characterization of a polyhydride intermediate and the isolation of a deactivated species with a partially hydrogenated naphthyridine backbone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Multi-scale and multi-technic microstructure analysis of a linear friction weld of the metastable-β titanium alloy Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti17) towards a new Post-Weld Heat Treatment

Highlights: • Soft joint showing sharp macro-zones and marked by asymmetrical process effects • Gradient of thermomechanical loads identified through progressive stages of transformation • Highly textured recrystallized β grains at the joint core with distorted β lattice • Lattices, phase fractions, microstructures and hardness homogenized after heat treatment - Abstract: Linear Friction Welding (LFW) is a solid-state joining process producing narrow joints mainly developed for the aircraft industry. The Thermo-Mechanical Processing (TMP) loads imposed on the material cause complex microstructure transformations. This study aimed at characterizing the local microstructures and crystallographic configurations to identify the mechanisms impacting the stability and the mechanical properties of a Ti17 LFW joint with the objective of establishing an innovative homogenizing Post-Weld Heat Treatment (PWHT). The process caused a narrow zone of ±2 mm from the friction interface to reach the isothermal α → β transformation temperature under a heating rate of 500 K/s followed by quenching (−100 K/s). The TMP resulted in the formation a ±3 mm wide soft Process Affected Zone (PAZ) delimited by three characteristic zones: the Welding Line (WL width ≈ 400 μm), The Thermo-Mechanically Affected Zone (TMAZ width ≈ 1 mm) and the Heat Affected Zone (HAZ). β TMP resulted in the total dissolution of the α phase in the joint core (WL + TMAZ) and formed strongly textured {110}<111> β recrystallized grains in the WL by continuous dynamic recrystallization of squeezed prior-β grains in the TMAZ. α + β TMP led to a gradual loss of hardness in the HAZ whose microstructure is similar to the one of the base material (BM) but is subject to gradual α laths dissolution due to the local temperatures experienced during LFW. A PWHT consisting in a β annealing followed by an α + β ageing resulted in a uniformly hardened weld with a homogenized Widmanstätten microstructure in the whole assembly.

36 MATERIALS SCIENCE↗
NASA NTRS2015

Message Latency Characterization of a Distributed Live, Virtual, Constructive Simulation Environment

A distributed test environment incorporating Live, Virtual, Constructive, (LVC) concepts was developed to execute standalone and integrated simulations and flight-tests that support unmanned aircraft research for NASA’s Unmanned Aircraft Systems (UAS) in the National Airspace System (NAS) Project. The LVC components form the core infrastructure that supports simulation of UAS operations by integrating live and virtual aircraft in a realistic air traffic environment. This LVC infrastructure enables efficient testing by leveraging the use of existing distributed assets. The LVC concepts used for the UAS in the NAS project include live aircraft, flight simulators, and virtual air traffic control assets operating at facilities distributed across multiple NASA Centers. With a distributed network, however, there is a concern that message latency could impact the realism of a simulation and its data. The latencies associated with sending data among these distributed facilities were, therefore, measured to ensure that they fall within acceptable parameters. Several live and virtual test assets were integrated into the LVC infrastructure including NASA Armstrong’s Ikhana MQ-9 unmanned aircraft, NASA Glenn’s S3-B manned aircraft, and the B747 flight simulator at NASA Ames. Average latencies from 100 to 150 milliseconds were observed between the LVC System running at NASA Ames and each of the participating NASA Centers under a light-to-moderate (fifty aircraft) traffic sample.

Murphy, James R.↗
DOE OSTI2017

Propagator quantum chemical study of S-cis-(Z)-2-(2-formylethenyl)pyrrole: electronic structure and aspects of intramolecular hydrogen bond manifestation in ionization spectra

For the purpose of investigation of the electronic structures of functionalized pyrroles with potential biological activity the electronic structures and ionization spectra of S-cis-(Z)-2-(2-formylethenyl)pyrrole (FP) were calculated by the propagator quantum chemical method. The calculations were performed using the third-order algebraic diagrammatic construction method (ADC(3)) for one-particle Green´s function (electronic propagator) and the 6–31G** basis set. Going from FP (possessing the intramolecular hydrogen bond H⋯O) to its conformation FPR (without H⋯O bonding), the O1s-ionization energy and the ionization energy of the σ-type lone electron pair orbital of the O atom decrease by ~0.2 eV, which is a consequence of stopping the electron density transfer from the O atom. A strong electron density transfer through the hydrogen bond from the O atom to the NH group occurs in the nitrogen core level ionization spectrum as evidenced by a lower N1s-ionization energy of FP (by ~0.7 eV ) compared to that of FPR. The valence shell ionization spectra of FP and FPR calculated using the ADC(3) method are characterized by a high density of the satellite states. The results obtained indicate that the electronic structures of the compounds of the considered class are characterized by pronounced effects of electron correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Deepening the LUMO: Brominated Naphthalene Diimide Electron Transport Layers for Low-Hysteresis Perovskite Solar Cells

Precise energy level alignment at the interfaces between the charge transport layers, active layer, and electrodes plays a key role in maximizing photovoltaic performance and operational stability in perovskite solar cells (PSCs). Organic electron transport layers (ETLs) have received little attention compared to their inorganic counterparts but offer the unique advantage of facile functionalization for fine-tuning of electronic properties. Here, we report the design, synthesis, and characterization of two benzyl-phosphonic acid (BnPA)-functionalized naphthalene diimide (NDI) derivatives, NDI-(BnPA) 2 and Br 2 -NDI-(BnPA) 2 as organic ETLs for PSCs in an n-i-p device configuration. Bromination of the NDI core at the 4,9-positions deepens the lowest unoccupied molecular orbital (LUMO) in Br 2 -NDI-(BnPA) 2 by 0.29 eV, enabling improved energy alignment with the conduction band minimum of the perovskite. Devices incorporating Br 2 -NDI-(BnPA) 2 demonstrated enhanced short-circuit current density (JSC), reduced hysteresis, and a maximum power conversion efficiency of 13.67%, compared to 13.20% for the unsubstituted NDI-(BnPA) 2 analog. The deeper LUMO of Br 2 -NDI-(BnPA) 2 is hypothesized to facilitate more efficient electron extraction, suppress interfacial charge accumulation, and reduce field-driven ion migration, collectively contributing to the observed reduction in hysteresis. These results highlight the effectiveness of combining molecular-level LUMO tuning with robust interfacial anchoring to advance the performance and durability of organic ETLs in PSCs.

Deposition↗