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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Introducing a New Spitzer Master BLISS Map to Remove the Instrument Systematic Phase-curve-parameter Degeneracy, as Demonstrated by a Reanalysis of the 4.5 μm WASP-43b Phase Curve

While Spitzer Infrared Array Camera (IRAC) systematics are generally well understood, each data set can provide its own challenges that continue to teach us about the underlying functional form of these systematics. Multiple groups have analyzed the phase curves of WASP-43b with varying detrending techniques, each obtaining different results. In this work, we take another look at WASP-43b while exploring the degenerate relation between Bilinearly Interpolated Subpixel Sensitivity (BLISS) mapping, point response function (PRF)–FWHM detrending, and phase curve parameters. We find that there is a strong correlation between the detrending parameters in the two models, and best-fit phase curve amplitudes vary strongly when the data are temporally binned. To remove this degeneracy, we present a new Gaussian centroided intrapixel sensitivity map (hereafter fixed sensitivity map), generated using 3,712,830 exposures spanning 5 yr, for a variety of aperture sizes at 4.5 μm. We find evidence for time variability in the sensitivity at 3.6 μm and do not generate a visit-independent map for this channel. With the fixed 4.5 μm intrapixel sensitivity map, the best fits for WASP-43b no longer vary strongly with bin size and PRF–FWHM detrending is no longer required to remove correlated noise. For data sets that do not fall completely within the sweet spot, temporal binning should not be used in the analysis of Spitzer phase curves. We confirm nightside emission for WASP-43b with a disk-integrated nightside temperature of 806 ± 48 K at 4.5 μm. The 4.5 μm maps are available at github.com/kevin218/POET.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1999

Resonant Transmissive Modulator Construction for Use in Beam Steering Array

An agile electronically configurable optical beam steering device for use in directional free-space transmission of optical signals is described. The device design employs an array of tunable resonant transmissive modulators constructed from multi-layered stacks of electro-optically active dielectric materials. Each modulator may be individually configured to transmit an optical signal with a specific amount of phase and group velocity modulation. The resulting diffractive interactions between modulator outputs provide a method for directional optical signal transmission. Of particular focus within this presentation is the optimized design of the individual modulator. It is widely known that periodic multi-layered stacks of dielectric materials exhibit reflective and transmissive resonances as described by the stack's transmission function. If an electric field is applied normal to the stack's layers, phenomena such as the electro-optic effect and/or the quantum-confined Stark effect may be employed to change the effective refractive index within the stack. This refractive index change alters the stack's transmission function and modulates the phase and group velocity of the transmitted optical signal. By varying the parameters that describe the stack's specific construction and operation, such as number of layers within the stack, refractive indexes of stack materials, layer thicknesses, and combinations of periodic verses non-periodic layer repetitions, custom transmittance functions may be generated. The transmitted optical signal carrier frequency and bandwidth must be carefully selected to maximize transmission and to minimize absorption. A computational optimization of the variables describing the stack's construction strives to maximize the amount of optical signal modulation verses applied voltage. Trade-offs between methods of increasing device performance verses the limitations of fabrication technologies are considered.

Keys, Andrew S.↗
DOE OSTI2026

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗
NASA NTRS1980

Electronic system for high power load control

Parallel current paths are divided into two groups, with control devices in the current paths of one group each having a current limiting resistor, and the control devices in the other group each having no limiting resistor, so that when the control devices of the second group are turned fully on, a short circuit is achieved by the arrangement of parallel current paths. Separate but coordinated control signals are provided to turn on the control devices of the first group and increase their conduction toward saturation as a function of control input, and when fully on, or shortly before, to turn on the control devices of the second group and increase their conduction toward saturation as a function of the control input as that input continues to increase. Electronic means may be used to generate signals. The system may be used for 1-V characteristic measurements of solar arrays as well as for other load control purposes.

Miller, E. L.↗
NASA NTRS2019

Generation of a Reduced-Order Model of an Unmanned Combat Air Vehicle Using Indicial Response Functions

Within the NATO STO AVT-251 Task Group, a generic Unmanned Combat Air Vehicle (UCAV) planform was redesigned based on requirements derived from parts of the flight envelope of the defined mission. Because of the lambda-shape planform and associated flow phenomena including shocks and vortices, the aerodynamic design process relies heavily on high-fidelity predictions from computational fluid dynamics (CFD). These simulations enable accurate flight dynamics predictions, allowing for the identification of any potential performance issues early in the design process. Potentially, a complete flight dynamics model can be derived from CFD calculations provided that the underlying reduced order model (ROM) captures the underlying physics contained within the CFD results. This work investigates the creation of a nonlinear ROM using indicial response functions. The response functions are obtained using a grid motion approach that separates the effects of angle of attack and pitch rate. This approach is demonstrated using three different CFD codes from various organizations: ENSOLV at Royal Netherlands Aerospace Centre, USM3D at NASA Langley Research Center, and Kestrel at the United States Air Force Academy. ROM predictions were generated for a manoeuver resembling a low-speed pull-up. The predictions are found to be sensitive to the quality of the steady-state solutions from which step-response calculations were started, as well as the convergence of the step responses themselves. Nevertheless, the indicial response method is shown to provide aerodynamic predictions with acceptable accuracy including transient effects, and as such is a promising method for computationally efficient flight dynamics predictions.

Michel P.C. van Rooij↗
NASA NTRS2024

Investigating Biases in VLBI Clock Functions and Position Solutions

A systematic bias causing a statistically significant drift between group delay and phase delay measurements in geodetic Very Long Baseline Interferometry (VLBI)has long been present. The cause of this drift remains unknown, although it is readily reproduced in VLBI experiments including a short baseline such as those conducted with the twin 13-meter telescopes at the Wettzell observatory, given the station names WETTZ13N and WETTZELL. This statistical incompatibility has been an obstacle in adopting phase delays in routine VLBI processing. The aim of this study is to provide additional evidence to aid in identifying the source of this systematic bias. A series of four regular VLBI experiments are processed with both group delays and phase delays, and post fit residuals, estimated positions, and clock functions are presented with and without phase calibration applied. These results are also computed for individual intermediate frequency bands.

Geodesy↗
NASA NTRS1992

Design of a resistive exercise device for use on the Space Shuttle

The National Aeronautics and Space Administration in conjunction with the Universities Space Research Association sponsored the design of a Resistive Exercise Device (RED) for use on the Space Shuttle. The device must enable the astronauts to perform a number of exercises to prevent skeletal muscle atrophy and neuromuscular deconditioning in microgravity environments. The RED must fit the requirements for limited volume and weight and must provide a means of restraint during exercise. The design team divided the functions of the device into three major groups: methods of supplying force, methods of adjusting force, and methods of transmitting the force to the user. After analyzing the three main functions of the RED and developing alternatives for each, the design team used a comparative decision process to choose the most feasible components for the overall design. The design team selected the constant force spring alternative for further embodiment. The device consists of an array of different sized constant force springs which can be pinned in different combinations to produce the required output forces. The force is transmitted by means of a shaft and gear system. The final report is divided into four sections. An introduction section discusses the sponsor background, problem background and requirements of the device. The second section covers the alternative designs for each of the main functions. The design solution and pertinent calculations comprises the third section. The final section contains design conclusions and recommendations including topics of future work.

Carlson, Dennis L.↗
NASA NTRS2011

Developing a Habitat for Long Duration, Deep Space Missions

One possible next leap in human space exploration is a mission to a near Earth asteroid (NEA). In order to achieve such an ambitious goal, a space habitat will need to be designed to accommodate a crew of four for the 380-day round trip. The Human Spaceflight Architecture Team (HAT) developed a conceptual design for such a habitat. The team identified activities that would be performed inside a long-duration, deep space habitat, and the capabilities needed to support such a mission. A list of seven functional activities/capabilities was developed: individual and group crew care, spacecraft and mission operations, subsystem equipment, logistics and resupply, and contingency operations. The volume for each activity was determined using NASA STD-3001 and the companion Human Integration Design Handbook (HIDH). Although, the sum of these volumes produced an over-sized spacecraft, the team evaluated activity frequency and duration to identify functions that could share a common volume without conflict, reducing the total volume by 24%. After adding 10% for growth, the resulting functional pressurized volume was calculated to be 268 m3 distributed over the functions. The work was validated through comparison with the International Space Station (ISS), Bigelow Aerospace s proposed habitat module, and NASA s Trans-Hab concepts. In the end, the team developed an internal layout that (a) minimized the transit time between related crew stations, (b) accommodated expected levels of activity at each station, (c) isolated stations when necessary for health, safety, performance, and privacy, and (d) provided a safe, efficient, and comfortable work and living environment.

Rucker, Michelle A.↗
NASA NTRS2012

Developing a Habitat for Long Duration, Deep Space Missions

One possible next leap in human space exploration for the National Aeronautics and Space Administration (NASA) is a mission to a near Earth asteroid (NEA). In order to achieve such an ambitious goal, a space habitat will need to accommodate a crew of four for the 380-day round trip. The Human Spaceflight Architecture Team (HAT) developed a conceptual design for such a habitat. The team identified activities that would be performed inside a long-duration, deep space habitat, and the capabilities needed to support such a mission. A list of seven functional activities/capabilities was developed: individual and group crew care, spacecraft and mission operations, subsystem equipment, logistics and resupply, and contingency operations. The volume for each activity was determined using NASA STD-3001 and the companion Human Integration Design Handbook (HIDH). Although, the sum of these volumes produced an over-sized spacecraft, the team evaluated activity frequency and duration to identify functions that could share a common volume without conflict, reducing the total volume by 24%. After adding 10% for growth, the resulting functional pressurized volume was calculated to be a minimum of 268 cu m (9,464 cu ft) distributed over the functions. The work was validated through comparison to Mir, Skylab, the International Space Station (ISS), Bigelow Aerospace s proposed habitat module, and NASA s Trans-Hab concept. Using HIDH guidelines, the team developed an internal layout that (a) minimized the transit time between related crew stations, (b) accommodated expected levels of activity at each station, (c) isolated stations when necessary for health, safety, performance, and privacy, and (d) provided a safe, efficient, and comfortable work and living environment.

Rucker, Michelle A.↗
NASA NTRS2012

Factors Impacting Habitable Volume Requirements for Long Duration Missions

One possible next leap in human space exploration for the National Aeronautics and Space Administration (NASA) is a mission to a near Earth asteroid (NEA). In order to achieve such an ambitious goal, a space habitat will need to accommodate a crew of four for the 380-day round trip. The Human Spaceflight Architecture Team (HAT) developed a conceptual design for such a habitat. The team identified activities that would be performed inside a long-duration, deep space habitat, and the capabilities needed to support such a mission. A list of seven functional activities/capabilities was developed: individual and group crew care, spacecraft and mission operations, subsystem equipment, logistics and resupply, and contingency operations. The volume for each activity was determined using NASA STD-3001 and the companion Human Integration Design Handbook (HIDH). Although, the sum of these volumes produced an over-sized spacecraft, the team evaluated activity frequency and duration to identify functions that could share a common volume without conflict, reducing the total volume by 24%. After adding 10% for growth, the resulting functional pressurized volume was calculated to be a minimum of 268 m3 (9,464 ft3) distributed over the functions. The work was validated through comparison to Mir, Skylab, the International Space Station (ISS), Bigelow Aerospace s proposed habitat module, and NASA s Trans-Hab concept. Using HIDH guidelines, the team developed an internal layout that (a) minimized the transit time between related crew stations, (b) accommodated expected levels of activity at each station, (c) isolated stations when necessary for health, safety, performance, and privacy, and (d) provided a safe, efficient, and comfortable work and living environment.

Simon, Matthew↗
DOE OSTI2024

NS5-brane backgrounds and coset CFT partition functions

Worldsheet string theory is solvable for a variety of backgrounds involving Neveu-Schwarz fivebranes, in terms of gauged nonlinear sigma models on group manifolds. We compute the worldsheet torus partition function of these models, and propose gauging of null isometries as a unifying principle and conceptual framework for this large family of string backgrounds. In the process, we explain how partition functions of asymmetrically gauged Wess-Zumino-Witten models can be computed from the path integral, and organize and systematize various results scattered throughout the literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Metal–Organic Framework-Based Microfluidic Impedance Sensor Platform for Ultrasensitive Detection of Perfluorooctanesulfonate

The growing global concerns to public health from human exposure to perfluorooctanesulfonate (PFOS) requires rapid, sensitive, in-situ detection where current, state-of-the-art techniques are yet to adequately meet sensitivity and selectivity standards of the real-world. This work presents, for the first time, a synergistic approach for the targeted affinity-based capture of PFOS using a porous sorbent probe that enhances detection sensitivity by embedding it on a microfluidic conductive platform. This novel sorbent-containing platform functions as an electrochemical sensor to directly measure PFOS concentration through a proportional change in electrical response (increase in impedance). The extremely high surface area and pore volume of mesoporous metal-organic framework (MOF) Cr-MIL-101 is used as the probe for targeted PFOS capture based on the affinity of the chromium center towards both the fluorine tail groups as well as the sulfonate functionalities as demonstrated by spectroscopic (NMR and XPS) and microscopic (TEM) studies. Answering the need for an ultrasensitive PFOS detection technique, we are embedding these MOF capture probes inside a microfluidic channel, sandwiched between interdigitated microelectrodes (IDµE). The nanoporous geometry increases the signal to noise ratio of interdigitated microelectrodes tremendously increasing sensitivity; this in combination with the ability of the capture probes to interact with the PFOS at the molecular level and effectively transduce that response electrochemically has allowed us achieve a PFOS detection limit of 0.5 ng/L, which is unprecedented for in-situ analytical PFOS sensors and even comparable to quantification limits achieved using state-of-the-art ex situ techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accelerating defect predictions in semiconductors using graph neural networks

First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.

Rahman, Md Habibur (ORCID:000000027705984X)↗
DOE OSTI2023

Polynorbornene-based polycations

A statistical, cationic-functionalized norbornene copolymer is formed by a process including performing a vinyl addition polymerization in the presence of a metal catalyst of a first norbornene monomer substituted with a first alkyl group and at least a second norbornene monomer substituted with a second alkyl group, to form an intermediate norbornene copolymer. The second alkyl group includes a substituent which undergoes a substitution reaction with a precursor of a cationic group. The process further includes adding the precursor for the cationic group to the intermediate norbornene copolymer to form the cationic functionalized norbornene copolymer. The cationic group has a volume of 0.25 cm 3 /mol or greater (for example, a phosphonium group or an imidazolium group).

Noonan, Kevin↗
DOE OSTI2025

Mechanistic Insights into the Demethylation of Lignin‐Derived Structures Using Protic Ionic Liquids: A Density Functional Theory Study

Lignin valorization is restricted by the stability of its methoxy groups, creating a critical need for efficient demethylation strategies. Here, in this study, density functional theory (DFT) is employed to dissect the mechanistic pathways of demethylation in lignin model compounds, guaiacol and syringol, using protic ionic liquids (PILs) that act as both solvent and catalyst. Conductor‐like Screening Model for Real Solvents (COSMO‐RS) analysis identifies monoethanolammonium acetate ([MEOA][Ace]) as the most promising medium, attributed to its strong hydrogen bonding network and solvation ability. By integrating implicit and explicit solvation models, it is revealed that an acid‐catalyzed hydrolytic mechanism governs demethylation, with PILs stabilizing crucial transition states and intermediates. Complementary electronic structure evaluations, including highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO‐LUMO) gap analysis, charge distribution, and electrostatic potential mapping, demonstrate how PILs lower energetic barriers and enhance reactivity. To simulate realistic environments, this study is extended to lignin dimer complexes with varying water content, uncovering how water‐bridged solvation reverses demethylation preference from guaiacyl to syringyl units. This mechanistic shift aligns with experimental observations showing faster S‐unit reactivity in hydrated systems. Together, these findings provide atomic‐level insight into lignin demethylation dynamics and highlight how tuning acid concentration in PILs can accelerate kinetics, enabling a rational pathway toward next‐generation biomass conversion technologies.

COSMO-RS↗
DOE OSTI2021

Facile Fabrication of Self‐Assembly Functionalized Polythiophene Hole Transporting Layer for High Performance Perovskite Solar Cells

Abstract Crystallinity and crystal orientation have a predominant impact on a materials’ semiconducting properties, thus it is essential to manipulate the microstructure arrangements for desired semiconducting device performance. Here, ultra‐uniform hole‐transporting material (HTM) by self‐assembling COOH‐functionalized P3HT (P3HT‐COOH) is fabricated, on which near single crystal quality perovskite thin film can be grown. In particular, the self‐assembly approach facilitates the P3HT‐COOH molecules to form an ordered and homogeneous monolayer on top of the indium tin oxide (ITO) electrode facilitate the perovskite crystalline film growth with high quality and preferred orientations. After detailed spectroscopy and device characterizations, it is found that the carboxylic acid anchoring groups can down‐shift the work function and passivate the ITO surface, retarding the interface carrier recombination. As a result, the device made with the self‐assembled HTM show high open‐circuit voltage over 1.10 V and extend the lifetime over 4,300 h when storing at 30% relative humidity. Moreover, the cell works efficiently under much reduced light power, making it useful as power source under dim‐light conditions. The demonstration suggests a new facile way of fabricating monolayer HTM for high efficiency perovskite devices, as well as the interconnecting layer needed for tandem cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Nonlinear upper hybrid drift waves for a longitudinal electric field perpendicular to a uniform magnetic field in the Vlasov-Maxwell approximation

Upper hybrid drift waves are found as a special solution to a Vlasov-Maxwell plasma which has a longitudinal electric field and a perpendicular uniform magnetic field. A single-species plasma with a constant-density mobile neutralizing background supports spatially varying disturbances that oscillate at the upper hybrid frequency. The general functional dependences of the electric field, the plasma number density, and the one-particle distribution function for the special case are found from more general Vlasov-Maxwell equations invariant under a Lie group point transformation. The one-particle distribution function for the plasma is a function of the Liouville invariant, which is the energy in the generalized Bernstein-Greene-Kruskal (BGK) reference frame, and the momentum in the drift direction.

Abraham-Shrauner, B.↗
NASA NTRS2000

Porous article with surface functionality and method for preparing same

Porous organic articles having no surface functionality may be treated by remote plasma discharge to thereby introduce functionality to the surface of the article. The functionality is introduced throughout the article's surface, including the exterior surface and the surfaces of the pores. Little or no degradation of the porous organic article occurs as a result of the functionalization. Amino, hydroxyl, carbonyl and carboxyl groups may be introduced to the article. In this way, an essentially inert hydrophobic porous article, made from, for example, polyethylene, can have its surface modified so that the surface becomes hydrophilic. The remote plasma discharge process causes essentially no change in the bulk properties of the organic article. The remote plasma discharge process is preferably conducted so that no photons, and particularly no ultraviolet radiation, is transmitted from the plasma glow to the porous article. The surface-functionalized article may be used, for example, as a solid support in organic synthesis or in the chromatographic purification of organic or biochemicals.

Koontz, Steven L.↗