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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
DOE OSTI2019

Efficient Multiscale Optoelectronic Prediction for Conjugated Polymers

Conjugated polymers represent a high-potential material class due to the tunability of their optoelectronic properties via straightforward processing protocols. However, to in silico tailor these optoelectronic properties, one must compute the conformationally dependent electronic structure over mesoscopic length and time scales. This task represents a challenging multiscale computational problem in which quantum chemistry and atomistic or coarse-grained molecular dynamics must be integrated. Recently, we introduced a methodology, called electronic coarse graining (ECG), that utilizes artificial neural networks to compute ab initio quality electronic structures using only the reduced degrees of freedom of coarse-grained models. Here, we adapt ECG to variable-molecular weight conjugated oligomers by casting the problem in the framework of sequence detection. A machine-learning (ML) architecture employing one-dimensional convolutional neural networks and long short-term memory networks is utilized to compute ground-state orbital energies, charge density distributions, and optical spectra solely from the coarse-grained model's configurational degrees of freedom. Robust molecular weight transferability for ECG is established via a A-ML approach that leverages model electronic Hamiltonians for ground and excited-state property determination. The accuracy and transferability of the ECG methodology opens the door for scalable optoelectronic property prediction in conjugated polymers directly from coarse-grained degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Catalytic conversion of high S-lignin to a sustainable tri-epoxide polymer precursor

More than 40 million tons of thermosetting plastics are produced annually and 70% of those are epoxy polymers. The synthesis of bio-based epoxide provides a pathway for making renewable thermoset plastics. We describe in this study the use of a genetically modified high-S poplar lignin to produce 4-propyl-2,6-dimethoxyphenol (DMPP), which is converted to the tri-functional compound propylpyrogallol (DMPPO) by a reaction catalysed by N 2 O 5 in the green solvent water. The resulting DMPPO can be converted to a novel tri-epoxide by reaction with epichlorohydrin. Native high-S lignin as well as several organosolv lignins extracted from this poplar biomass were investigated as feedstocks. Notably, direct reductive catalytic fractionation (RCF) of the high-S poplar wood over Pd–Zn/C catalyst with Pd : Zn ratio 1 : 10 at 225 °C under 35 bar H 2 in methanol gave the highest yield of biophenol monomers from the lignin present, the major product being DMPP. Under optimized conditions, conversion of DMPP to DMPPO over the Nb 2 O 5 was nearly quantitative (96% yield), and this conversion could be made without extensive prior purification of the DMPP. The Nb 2 O 5 catalyst could be recycled several times before significant deactivation. This sequence of two catalytic reactions demonstrates that the production of epoxides from lignin-derived DMPPO is a realistic strategy for making renewable polymer building blocks from biomass.

09 BIOMASS FUELS↗
NASA NTRS1980

The influence of isothermal annealing on the molybdenum fibers of a directed solid gamma/gamma prime - alpha alloy

The mechanical characteristics of the directed solid eutectic Ni-Al-Mo (gamma/gamma prime)-alpha alloy at high temperatures make it useful in the blades of gas turbines. Structural changes are observed for the alloy under isothermal annealing, particularly the formation of molybdenum plates at the grain boundary and an increase of the gamma phase in relation to the gamma prime phase. Molybdenum lamellas appear at the grain boundary above 1100 C which can have a negative influence on the mechanical properties. The change in the structure near the grain boundary with the increase in temperature is illustrated through a sequence of pictures.

Whittenberger, J. D.↗
NASA NTRS2003

Step Bunching and Solution Flow

Imagine a sequence of equidistant steps parallel to one another on a crystal face growing from solution. Steps may be one or part of a lattice spacing high. With such ideal morphology, the most perfect material is expected to be produced. Sometimes this happens. Much more often, however, steps form bunches, acquire wavy shapes and interlace. With time, these spontaneous perturbations may be increased in amplitude, i.e. the stepped surface becomes morphologically unstable. Interferometric studies of Y.G. Kuznetsov, L.N. Rashkovich, P.G. Vekilov and N.A. Booth and the author demonstrated that the step bunching depends at least on direction and rate of solution flow over the interface, supersaturation and presence of impurities. In particular, if solution and step flow are parallel to one another, the steps convene into bunches. If these flows are antiparallel, the bunches disappear. As the step train propagates, the overall bunch height often increases infinitely. However, we have found recently that if the flow rate is large enough, (approximately 1 meter per second), the bunch height may be limited. All these phenomena come from interaction between steps. The interaction mechanisms are still not fully understood. I plan to overview major approaches to the still unresolved problem on how these dissipative structures on growing crystal face appear and evolve.

Chernov, A. A.↗
NASA NTRSDate not supplied

Delay Tolerant, Radio Frequency Identification (RFID )-enabled Sensing

Radio Frequency Identification (RFID) technology offers a completely passive method to transmit fixed data sequences from an RFID tag, which typically doesn’t have its own power supply, to an interrogator. Radio frequency (RF) energy harvested from the interrogator is rectified by the tag and used to charge an integrated circuit (IC). The IC then modulates the received signal with the data stored on the tag and reflects the energy back to the interrogator. RFID has seen great proliferation in terrestrial inventory management applications, and it has recently made the jump to spaceflight applications onboard the International Space Station, augmenting an existing optical bar‐code infrastructure for tracking supplies. A number of advanced automated logistics management (ALM) concepts employing RFID are currently being developed and evaluated, including so‐called “smart” shelves, cubbies, and trash receptacles using low‐power, embeddable RFID interrogators. An infrastructure where both crew members and robotic assistants, such as autonomous free flyers, are similarly equipped with small RFID interrogators seems likely. It therefore behooves us to consider extending this infrastructure beyond ALM to applications such as low power, embedded sensing. Typically, data on an RFID tag can only be written by an RFID interrogator, using interrogator energy. In recent years, however, a few efforts have focused on using that energy to drive data acquisition from the tag IC, allowing the tag to modify its stored data sequence with sensor data before replying to an interrogator. In this way, the tag can act as a completely passive sensing device. One problem exists with this approach, however: the tag cannot gather data when an interrogator is not present. Thus, strictly passive RFID sensing tags cannot gather data at regular intervals, in the manner of a typical wireless sensor network, without careful, and impractical, planning of mobile interrogator movements. To address this shortcoming, we look to a recent advance in RFID technology which allows an external microprocessor to power the tag IC and write directly into its RFID memory using a wired serial interface. In this paradigm, data gathering is driven by a small, on‐board power supply (using batteries or harvested energy), and data transfer is provided passively through the RFID interrogation service. Since communication typically consumes the lion’s share of power in WSNs, such a technique has the potential to enable extremely long‐lived, embedded wireless sensing when used with extremely low‐current microcontrollers. Since the communication channel is only open when an interrogator is present and actively interrogating the RFID sensing tag, transport of periodically‐sampled sensor data presents itself as a delay/disruption‐tolerant networking (DTN) problem. In this paper, we present the design of a DTN‐like overlay on the common EPC Global, Class 1, Generation 2 RFID standard. This overlay allows seamless, guaranteed data transfer using the EPC Global protocol, supporting extremely low‐power, embedded sensing using an infrastructure likely to be already in place for ALM applications. We evaluate a prototype implementation of a complete end‐to‐end system using a robotic RFID interrogation agent, and we present future directions for the development of this sensing technique.

Raymond S. Wagner↗
DOE OSTI2024

On the anatomy of acoustic emission

Abrupt, local frictional fault failure comprises a displacement that is normally accompanied by acoustic emission (AE)—an impulsive elastic wave broadcast with an amplitude proportional to particle velocity. The aggregate of these displacements is the basic fault motion. In laboratory shear experiments, the examination of a sequence of laboratory earthquakes includes continuous measurements of fault motion and the associated AE that is broadcast. From these measurements, connections between the fault motion and cumulative sum of the AE amplitude can be identified. The composition of the AE broadcasts reveals inhomogeneity in the fault mechanical structure from which they arise. This inhomogeneity can be decomposed into a time invariant AE component and an articulated AE component. The articulated AE component serves as a “state of the fault diagnostic” that follows a distinctive pattern to fault failure. Thus, the articulated AE component can be used directly to monitor the state of the fault.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

An ultrapotent synthetic nanobody neutralizes SARS-CoV-2 by stabilizing inactive Spike

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus enters host cells via an interaction between its Spike protein and the host cell receptor angiotensin-converting enzyme 2 (ACE2). By screening a yeast surface-displayed library of synthetic nanobody sequences, we developed nanobodies that disrupt the interaction between Spike and ACE2. Cryo–electron microscopy (cryo-EM) revealed that one nanobody, Nb6, binds Spike in a fully inactive conformation with its receptor binding domains locked into their inaccessible down state, incapable of binding ACE2. Affinity maturation and structure-guided design of multivalency yielded a trivalent nanobody, mNb6-tri, with femtomolar affinity for Spike and picomolar neutralization of SARS-CoV-2 infection. mNb6-tri retains function after aerosolization, lyophilization, and heat treatment, which enables aerosol-mediated delivery of this potent neutralizer directly to the airway epithelia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Isolation and characterization of 24 phages infecting the plant growth-promoting rhizobacterium Klebsiella sp. M5al

Bacteriophages largely impact bacterial communities via lysis, gene transfer, and metabolic reprogramming and thus are increasingly thought to alter nutrient and energy cycling across many of Earth’s ecosystems. However, there are few model systems to mechanistically and quantitatively study phage-bacteria interactions, especially in soil systems. Here, we isolated, sequenced, and genomically characterized 24 novel phages infectingKlebsiellasp. M5al, a plant growth-promoting, nonencapsulated rhizosphere-associated bacterium, and compared many of their features against all 565 sequenced, dsDNAKlebsiellaphage genomes. Taxonomic analyses revealed that theseKlebsiellaphages belong to three known phage families (Autographiviridae,Drexlerviridae, andStraboviridae) and two newly proposed phage families (CandidatusMavericviridaeand Ca.Rivulusviridae). At the phage family level, we found that core genes were often phage-centric proteins, such as structural proteins for the phage head and tail and DNA packaging proteins. In contrast, genes involved in transcription, translation, or hypothetical proteins were commonly not shared or flexible genes. Ecologically, we assessed the phages’ ubiquity in recent large-scale metagenomic datasets, which revealed they were not widespread, as well as a possible direct role in reprogramming specific metabolisms during infection by screening their genomes for phage-encoded auxiliary metabolic genes (AMGs). Even though AMGs are common in the environmental literature, only one of our phage families,Straboviridae, contained AMGs, and the types of AMGs were correlated at the genus level. Host range phenotyping revealed the phages had a wide range of infectivity, infecting between 1–14 of our 22 bacterial strain panel that included pathogenicKlebsiellaandRaoultellastrains. This indicates that not all capsule-independent Klebsiella phages have broad host ranges. Together, these isolates, with corresponding genome, AMG, and host range analyses, help build theKlebsiellamodel system for studying phage-host interactions of rhizosphere-associated bacteria.

Science & Technology - Other Topics↗
NASA NTRS1987

An astrometric facility for planetary detection on the space station

An Astrometric Telescope Facility (ATF) for planetary detection is being studied as a potential space station initial operating capability payload. The primary science objective of this mission is the detection and study of planetary systems around other stars. In addition, the facility will be capable of other astrometric measurements such as stellar motions of other galaxies and highly precise direct measurement of stellar distance within the Milky Way Galaxy. The results of a recently completed ATF preliminary systems definition study are summarized. Results of this study indicate that the preliminary concept for the facility is fully capable of meeting the science objective without the development of any new technologies. A simple straightforward operations approach was developed for the ATF. A real-time facility control is not normally required, but does maintain a near real-time ground monitoring capability for the facility and science data stream on a full-time basis. Facility observational sequences are normally loaded once a week. In addition, the preliminary system is designed to be fail-safe and single-fault tolerant. Routine interactions by the space station crew with the ATF will not be necessary, but onboard controls are provided for crew override as required for emergencies and maintenance.

Nishioka, Kenji↗
NASA NTRS1990

Mass-losing M supergiants in the solar neighborhood

A list of the 21 mass-losing red supergiants (20 M type, one G type; L greater than 100,000 solar luminosities) within 2.5 kpc of the sun is compiled. These supergiants are highly evolved descendants of main-sequence stars with initial masses larger than 20 solar masses. The surface density is between about 1 and 2/sq kpc. As found previously, these stars are much less concentrated toward the Galactic center than W-R stars, which are also highly evolved massive stars. Although with considerable uncertainty, it is estimated that the mass return by the M supergiants is somewhere between 0.00001 and 0.00003 solar mass/sq kpc yr. In the hemisphere facing the Galactic center there is much less mass loss from M supergiants than from W-R stars, but, in the anticenter direction, the M supergiants return more mass than do the W-R stars. The duration of the M supergiant phase appears to be between 200,000 and 400,000 yr. During this phase, a star of initially at least 20 solar masses returns perhaps 3-10 solar masses into the interstellar medium.

Jura, M.↗
NASA NTRS1992

Signal processing for airborne doppler radar detection of hazardous wind shear as applied to NASA 1991 radar flight experiment data

Radar data collected during the 1991 NASA flight tests have been selectively analyzed to support research directed at developing both improved as well as new algorithms for detecting hazardous low-altitude windshear. Analysis of aircraft attitude data from several flights indicated that platform stability bandwidths were small compared to the data rate bandwidths which should support an assumption that radar returns can be treated as short time stationary. Various approaches at detection of weather returns in the presence of ground clutter are being investigated. Non-coventional clutter rejection through spectrum mode tracking and classification algorithms is a subject of continuing research. Based upon autoregressive modeling of the radar return time sequence, this approach may offer an alternative to overcome errors in conventional pulse-pair estimates. Adaptive filtering is being evaluated as a means of rejecting clutter with emphasis on low signal-to-clutter ratio situations, particularly in the presence of discrete clutter interference. An analysis of out-of-range clutter returns is included to illustrate effects of ground clutter interference due to range aliasing for aircraft on final approach. Data are presented to indicate how aircraft groundspeed might be corrected from the radar data as well as point to an observed problem of groundspeed estimate bias variation with radar antenna scan angle. A description of how recorded clutter return data are mixed with simulated weather returns is included. This enables the researcher to run controlled experiments to test signal processing algorithms. In the summary research efforts involving improved modelling of radar ground clutter returns and a Bayesian approach at hazard factor estimation are mentioned.

Baxa, Ernest G., Jr.↗
NASA NTRS2001

Subsurface Exploration Technologies and Strategies for Europa

The Galileo data from Europa has resulted in the strong suggestion of a large, cold, salty, old subglacial ocean and is of great importance. We have examined technology requirements for subsurface exploration of Europa and determined that scientific access to the hypothesized Europa ocean is a key requirement. By 'scientific access' we intend to direct attention to the fact that several aspects of exploration of a site such as Europa must be addressed at the system level. Specifically needed are a robotic vehicle that can descend through ice, scientific instrumentation that can interrogate the ice near the vehicle (but largely unaffected by its presence), scientific instrumentation for the subglacial ocean, communication for data and control, chemical analysis of the environment of the vehicle in the ice as well as the ocean, and methods for conducting the mission without contamination. We have embarked on a part of this extremely ambitious development sequence by developing the Active Thermal Probe, or Cryobot. Additional information is contained in the original extended abstract.

French, L. C.↗
DOE OSTI2022

Uncertainty Quantification of Monolithic Tungsten Target Block Fatigue

The current STS spallation target design consists of 21 water cooled, tantalum clad, monolithic tungsten blocks. The target wheel assembly rotates such that each target block receives a direct proton pulse every 1.4 seconds (21 blocks / 15 Hz pulses). The quasi-steady heating induced by the repetitive beam pulses creates a significant mean stress distribution in the target. On top of this, the rapid energy deposition from a proton pulse induces dynamic stress waves that are of the same order of magnitude as the mean stresses. Over the design goal of 5,000 operational hours per year for a decade, each target must withstand over 130 million repetitions of these dynamic stress events. The fatigue life prediction of the target blocks is a complex sequence of simulations that depend upon a set of input parameters. For the tungsten block, the end goal is the fatigue factor-of-safety (FOS). This study documents a new structural analysis routine using software available to U.S. national laboratories (e.g. CUBIT, Sierra Multiphysics, Dakota) that enables more rapid target fatigue analysis. The increased throughput is amenable to parameter sensitivity and uncertainty quantification (UQ) studies. A set of input parameters (ultimate strength, fatigue strength, density, elastic modulus, Poisson’s ratio, thermal conductivity, coefficient of thermal expansion, specific heat, flow rate) with expected ranges are documented based on literature data, recent experimental testing, and engineering judgement. UQ bounds the resulting fatigue FOS at [0.5, 3.4] using epistemic interval analysis. These bounds are expected to be wider due to model effects (discretization) and beam effects (focus, offset) that were not included. Parameter sensitivity underscores the importance of ultimate strength and fatigue strength of irradiated tungsten on the fatigue calculations.

43 PARTICLE ACCELERATORS↗
NASA NTRS1975

Development of a three dimensional numerical water quality model for continental shelf applications

A model to predict the distribution of water quality parameters in three dimensions was developed. The mass transport equation was solved using a non-dimensional vertical axis and an alternating-direction-implicit finite difference technique. The reaction kinetics of the constituents were incorporated into a matrix method which permits computation of the interactions of multiple constituents. Methods for the computation of dispersion coefficients and coliform bacteria decay rates were determined. Numerical investigations of dispersive and dissipative effects showed that the three-dimensional model performs as predicted by analysis of simpler cases. The model was then applied to a two dimensional vertically averaged tidal dynamics model for the Providence River. It was also extended to a steady state application by replacing the time step with an iteration sequence. This modification was verified by comparison to analytical solutions and applied to a river confluence situation.

Spaulding, M.↗
NASA NTRS1985

Performance evaluation of a simulated data-flow computer with low-resolution actors

Basic problems related to the exploitation of parallelism in a program include sequencing of the instructions and communication of the data. It is pointed out that the data-flow approach offers an elegant solution to the sequencing problem, since all data dependencies are automatically handled and only instructions with ready input sets are activated. It is shown that a change in the level of subcomputations (actors) affects communications costs. The concept of variable resolution is discussed, and the testbed environment is examined. Attention is given to the architecture of the processing elements, the communication network, and the simulators. A description of the analytical model is also provided. Simulation and results are discussed, taking into account test programs and allocation, the variation of the number of processing elements, the variation of the resolution in directed acyclic graphs, performance in processing loops, and array handling.

Gaudiot, J. L.↗
NASA NTRS1990

50 Mbps free space direct detection laser diode optical communication system with Q = 4 PPM signaling

A 50 Mbps direct detection optical communication system for use in an intersatellite link was constructed with an AlGaAs laser diode transmitter and a silicon avalanche photodiode photodetector. The system used a Q = 4 PPM format. The receiver consisted of a maximum likelihood PPM detector and a timing recovery subsystem. The PPM slot clock was recovered at the receiver by using a transition detector followed by a PLL. The PPM word clock was recovered by using a second PLL whose input was derived from the presence of back-to-back PPM pulses contained in the received random PPM pulse sequences. The system achieved a bit error rate of 0.000001 at less than 50 detected signal photons/information bit. The receiver was capable of acquiring and maintaining slot and word synchronization for received signal levels greater than 20 photons/information bit, at which the receiver bit error rate was about 0.01.

Sun, Xiaoli↗
NASA NTRS1999

Practical Aerodynamic Design Optimization Based on the Navier-Stokes Equations and a Discrete Adjoint Method

Compressible and incompressible versions of a three-dimensional unstructured mesh Reynolds-averaged Navier-Stokes flow solver have been differentiated and resulting derivatives have been verified by comparisons with finite differences and a complex-variable approach. In this implementation, the turbulence model is fully coupled with the flow equations in order to achieve this consistency. The accuracy demonstrated in the current work represents the first time that such an approach has been successfully implemented. The accuracy of a number of simplifying approximations to the linearizations of the residual have been examined. A first-order approximation to the dependent variables in both the adjoint and design equations has been investigated. The effects of a "frozen" eddy viscosity and the ramifications of neglecting some mesh sensitivity terms were also examined. It has been found that none of the approximations yielded derivatives of acceptable accuracy and were often of incorrect sign. However, numerical experiments indicate that an incomplete convergence of the adjoint system often yield sufficiently accurate derivatives, thereby significantly lowering the time required for computing sensitivity information. The convergence rate of the adjoint solver relative to the flow solver has been examined. Inviscid adjoint solutions typically require one to four times the cost of a flow solution, while for turbulent adjoint computations, this ratio can reach as high as eight to ten. Numerical experiments have shown that the adjoint solver can stall before converging the solution to machine accuracy, particularly for viscous cases. A possible remedy for this phenomenon would be to include the complete higher-order linearization in the preconditioning step, or to employ a simple form of mesh sequencing to obtain better approximations to the solution through the use of coarser meshes. An efficient surface parameterization based on a free-form deformation technique has been utilized and the resulting codes have been integrated with an optimization package. Lastly, sample optimizations have been shown for inviscid and turbulent flow over an ONERA M6 wing. Drag reductions have been demonstrated by reducing shock strengths across the span of the wing. In order for large scale optimization to become routine, the benefits of parallel architectures should be exploited. Although the flow solver has been parallelized using compiler directives. The parallel efficiency is under 50 percent. Clearly, parallel versions of the codes will have an immediate impact on the ability to design realistic configurations on fine meshes, and this effort is currently underway.

Grossman, Bernard↗
DOE OSTI2022

Strategies for Controlling the Spatial Orientation of Single Molecules Tethered on DNA Origami Templates Physisorbed on Glass Substrates: Intercalation and Stretching

Nanoarchitectural control of matter is crucial for next-generation technologies. DNA origami templates are harnessed to accurately position single molecules; however, direct single molecule evidence is lacking regarding how well DNA origami can control the orientation of such molecules in three-dimensional space, as well as the factors affecting control. Here, we present two strategies for controlling the polar (θ) and in-plane azimuthal (Φ) angular orientations of cyanine Cy5 single molecules tethered on rationally-designed DNA origami templates that are physically adsorbed (physisorbed) on glass substrates. By using dipolar imaging to evaluate Cy5's orientation and super-resolution microscopy, the absolute spatial orientation of Cy5 is calculated relative to the DNA template. The sequence-dependent partial intercalation of Cy5 is discovered and supported theoretically using density functional theory and molecular dynamics simulations, and it is harnessed as our first strategy to achieve θ control for a full revolution with dispersion as small as ±4.5°. In our second strategy, Φ control is achieved by mechanically stretching the Cy5 from its two tethers, being the dispersion ±10.3° for full stretching. These results can in principle be applied to any single molecule, expanding in this way the capabilities of DNA as a functional templating material for single-molecule orientation control. The experimental and modeling insights provided herein will help engineer similar self-assembling molecular systems based on polymers, such as RNA and proteins.

77 NANOSCIENCE AND NANOTECHNOLOGY↗