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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

From prediction to experimental realization of ferroelectric wurtzite Al1− x Gd x N alloys

AlN-based alloys find widespread application in high-power microelectronics, optoelectronics, and electromechanics. The realization of ferroelectricity in wurtzite AlN-based heterostructural alloys has opened up the possibility of directly integrating ferroelectrics with conventional microelectronics based on tetrahedral semiconductors, such as Si, SiC, and III–Vs, enabling compute-in-memory architectures, high-density data storage, and more. The discovery of AlN-based wurtzite ferroelectrics has been driven to date by chemical intuition and empirical explorations. Here, we demonstrate the computationally-guided discovery and experimental demonstration of new ferroelectric wurtzite Al1−xGdxN alloys. First-principles calculations indicate that the minimum energy pathway for switching changes from a collective to an individual switching process with a lower overall energy barrier, at a rare-earth fraction x with x > 0.10–0.15. Experimentally, ferroelectric switching is observed at room temperature in Al1−xGdxN films with x > 0.12, which strongly supports the switching mechanisms in wurtzite ferroelectrics proposed previously [Lee et al., Sci. Adv. 10, eadl0848 (2024)]. This is also the first demonstration of ferroelectricity in an AlN-based alloy with a magnetic rare-earth element, which could pave the way for additional functionalities such as multiferroicity and opto-ferroelectricity in this exciting class of AlN-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural basis of the atypical activation mechanism of KRAS V14I

RAS regulation and signaling are largely accomplished by direct protein-protein interactions, making RAS protein dynamics a critical determinant of RAS function. In this study, we report a crystal structure of GDP-bound KRAS V14I , a mutated KRAS variant associated with the developmental RASopathy disorder Noonan syndrome (NS), at 1.5–1.6 Å resolution. The structure is notable for revealing a marked extension of switch 1 away from the G-domain and nucleotide-binding site of the KRAS protein. We found that this extension is associated with a loss of the magnesium ion and a tilt in the position of the guanine base because of the additional carbon introduced by the isoleucine substitution. Hydrogen-deuterium exchange MS analysis confirmed that this conformation occurs in solution, but also disclosed a difference in kinetics when compared with KRAS A146T , another RAS mutant that displays a nearly identical conformation in previously reported crystal structures. This conformational change contributed to a high rate of guanine nucleotide-exchange factor (GEF)-dependent and -independent nucleotide exchange and to an increase in affinity for SOS Ras/Rac GEF 1 (SOS1), which appears to be the major mode of activation for this RAS variant. These results highlight a mechanistic connection between KRAS A146T and KRAS V14I that may have implications for the regulation of these variants and for the development of therapeutic strategies to manage KRAS variant-associated disorders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Challenges and Solutions for Leave-One-Out Biosensor Design in the Context of a Rugged Fitness Landscape

The leave-one-out (LOO) green fluorescent protein (GFP) approach to biosensor design combines computational protein design with split protein reconstitution. LOO-GFPs reversibly fold and gain fluorescence upon encountering the target peptide, which can be redefined by computational design of the LOO site. Such an approach can be used to create reusable biosensors for the early detection of emerging biological threats. Enlightening biophysical inferences for nine LOO-GFP biosensor libraries are presented, with target sequences from dengue, influenza, or HIV, replacing beta strands 7, 8, or 11. An initially low hit rate was traced to components of the energy function, manifesting in the over-rewarding of over-tight side chain packing. Also, screening by colony picking required a low library complexity, but designing a biosensor against a peptide of at least 12 residues requires a high-complexity library. This double-bind was solved using a “piecemeal” iterative design strategy. Also, designed LOO-GFPs fluoresced in the unbound state due to unwanted dimerization, but this was solved by fusing a fully functional prototype LOO-GFP to a fiber-forming protein, Drosophila ultrabithorax, creating a biosensor fiber. One influenza hemagglutinin biosensor is characterized here in detail, showing a shifted excitation/emission spectrum, a micromolar affinity for the target peptide, and an unexpected photo-switching ability.

Chemistry↗
NASA NTRS1979

Near-term hybrid vehicle program, phase 1. Appendix B: Design trade-off studies

The relative attractiveness of various hybrid/electric power train configurations and electrical and mechanical drive-line components was studied. The initial screening was concerned primarily with total vehicle weight and economic factors and identified the hybrid power train combinations which warranted detailed evaluation over various driving cycles. This was done using a second-by-second vehicle simulation program which permitted the calculations of fuel economy, electricity usage, and emissions as a function of distance traveled in urban and highway driving. Power train arrangement possibilities were examined in terms of their effect on vehicle handling, safety, serviceability, and passenger comfort. A dc electric drive system utilizing a separately excited motor with field control and battery switching was selected for the near term hybrid vehicle. Hybrid vehicle simulations showed that for the first 30 mi (the electric range of the vehicle) in urban driving, the fuel economy was 80 mpg using a gasoline engine and 100 mpg using a diesel engine. In urban driving the hybrid would save about 75% of the fuel used by the conventional vehicle and in combined urban/highway driving the fuel saving is about 50%.

Source record↗
NASA NTRS1983

RS-232 communications analyzer module for HP-1602A logic analyzer

The design and construction of a simple ASCII analyzer is described. It was built to interface directly to a Hewlett-Packard 1602A logic state analyzer but the circuitry could easily be configured to operate with any logic analyzer. The design of the ASCII analyzer allows the use of all the trace and delay functions for the HF-1602A. The ASCII analyzer circuit utilizes two universal Asynchronous Receiver/Transmitters (UAR/Ts) to simultaneously examine both the transmit and receive serial data lines. Baud rates from 300 to 9600 bits per second are selectable with the externally mounted DIP switch. The unit requires no external power supply connection and all of the integrated circuits are CMOS for low power consumption.

Yost, S. R.↗
NASA NTRS1989

NASA ground communications

As part of the Communications Requirements and Constraints, NASA's two major Ground Data Networks were briefly described. The NASA Communication Network, called NASCOM, is the worldwide operational telecommunications system which interconnects as the tracking and telemetry acquisition sites, launch areas, mission and project control centers, data capture facilities, and network control centers in support of space flight. For the Space Station era, NASCOM plans are set for higher data rate service utilizing data packet switched technology. Increased use of fiber optics is expected in a much more diverse network topology. The second major ground network, the Program Support Communications Network (PSCN), interconnects all NASA Centers and NASA contractor locations for intercenter non-operation communications. The primary functions are to transport voice, video, data and facsimile information for intercenter coordination, and to provide user access to space science and applications data bases. For the Space Station era, PSCN plans address the significant increase in forecast requirements for science data distribution and access to the Numerical Aerodynamics Simulator, and increased use of the Video Teleconference System.

Roeder, John↗
NASA NTRS1993

The development of a natural language interface to a geographical information system

This paper will discuss a two and a half year long project undertaken to develop an English-language interface for the geographical information system GRASS. The work was carried out for NASA by a small business, Netrologic, based in San Diego, California, under Phase 1 and 2 Small Business Innovative Research contracts. We consider here the potential value of this system whose current functionality addresses numerical, categorical and boolean raster layers and includes the display of point sets defined by constraints on one or more layers, answers yes/no and numerical questions, and creates statistical reports. It also handles complex queries and lexical ambiguities, and allows temporarily switching to UNIX or GRASS.

Toledo, Sue Walker↗
DOE OSTI2021

Protein conformational switch discerned via network centrality properties

Network analysis has emerged as a powerful tool for examining structural biology systems. The spatial organization of the components of a biomolecular structure has been rendered as a graph representation and analyses have been performed to deduce the biophysical and mechanistic properties of these components. For proteins, the analysis of protein structure networks (PSNs), especially via network centrality measurements and cluster coefficients, has led to identifying amino acid residues that play key functional roles and classifying amino acid residues in general. Whether these network properties examined in various studies are sensitive to subtle (yet biologically significant) conformational changes remained to be addressed. Here, we focused on four types of network centrality properties (betweenness, closeness, degree, and eigenvector centralities) for conformational changes upon ligand binding of a sensor protein (constitutive androstane receptor) and an allosteric enzyme (ribonucleotide reductase). We found that eigenvector centrality is sensitive and can distinguish salient structural features between protein conformational states while other centrality measures, especially closeness centrality, are less sensitive and rather generic with respect to the structural specificity. We also demonstrated that an ensembleinformed, modified PSN with static edges removed (which we term PSN*) has enhanced sensitivity at discerning structural changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Stacking Fault Induced Symmetry Breaking in van der Waals Nanowires

While traditional ferroelectrics are based on polar crystals in bulk or thin film form, two-dimensional and layered materials can support mechanisms for symmetry breaking between centrosymmetric building blocks, e.g., by creating low-symmetry interfaces in van der Waals stacks. Here, we introduce an approach toward symmetry breaking in van der Waals crystals that relies on the spontaneous incorporation of stacking faults in a nonpolar bulk layer sequence. The concept is realized in nanowires consisting of Se-rich group IV monochalcogenide (GeSe 1–x S x ) alloys, obtained by vapor–liquid–solid growth. The single crystalline wires adopt a layered structure in which the nonpolar A-B bulk stacking along the nanowire axis is interrupted by single-layer stacking faults with local A-A' stacking. Density functional theory explains this behavior by a reduced stacking fault formation energy in GeSe (or Se-rich GeSe 1–x S x alloys). Computations demonstrate that, similar to monochalcogenide monolayers, the inserted A-layers should show a spontaneous electric polarization with a switching barrier consistent with a Curie temperature above room temperature. Second-harmonic generation signals are consistent with a variable density of stacking faults along the wires. Here, our results point to possible routes for designing ferroelectrics via the layer stacking in van der Waals crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multiscale analysis of large twist ferroelectricity and swirling dislocations in bilayer hexagonal boron nitride

With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused almost exclusively on small-twist bilayer hBN, leaving the question of whether ferroelectricity can persist under small heterostrain and large heterodeformation entirely unexplored. In this work, we establish the crystallographic origin of ferroelectricity in bilayer hBN configurations heterodeformed relative to high-symmetry configurations such as AA-stacking and 21.786789° twisted configurations (Σ7), using Smith normal form bicrystallography. We then demonstrate out-of-plane ferroelectricity in bilayer hBN across configurations vicinal to both the AA and Σ7 stackings. Atomistic simulations reveal that AA-vicinal systems support ferroelectricity under both small twist and small strain, with polarization switching in the latter governed by the deformation of swirling dislocations rather than the straight interface dislocations seen in the former. For Σ7-vicinal systems, where existing interatomic potentials underperform particularly under extreme out-of-plane compression, we develop a density-functional-theory-informed continuum framework—the bicrystallography-informed frame-invariant multiscale (BFIM) model, which captures out-of-plane ferroelectricity in heterodeformed configurations vicinal to Σ7 stacking. Interface dislocations in these large heterodeformed bilayer configurations exhibit markedly smaller Burgers vectors compared to interface dislocations in small-twist and small-strain bilayer hBN. The BFIM model reproduces experimental results and provides a powerful, computationally efficient framework for predicting ferroelectricity in large-unit-cell heterostructures where atomistic simulations are prohibitively expensive.

Ahmed, Md Tusher [Univ. of Illinois at Urbana-Cham↗
DOE OSTI2026

Electronic Origin of Delicate Antiferromagnetism in Fe 𝑥 ⁢NbS 2

Among the family of intercalated transition-metal dichalcogenides (TMDs), Fe 𝑥 ⁢NbS 2 is found to possess unique current-induced resistive switching behaviors, tunable antiferromagnetic states, and a commensurate charge order, all of which are tied to a critical Fe doping of 𝑥 𝑐 = 1/3. However, the electronic origin of such extreme stoichiometry sensitivities remains unclear. Combining angle-resolved photoemission spectroscopy (ARPES) with density functional theory (DFT) calculations, we identify and characterize a dramatic eV-scale electronic restructuring that occurs across the 𝑥𝑐. Moment-carrying Fe 3⁢𝑑 𝑧 2 electrons manifest as narrow bands within 200 meV of the Fermi level, distinct from other transition metal intercalated TMD magnets. These states strongly hybridize with itinerant electrons in the TMD layer and rapidly lose coherence above 𝑥 𝑐 due to correlation-driven effects. This sudden quasiparticle decoherence collapses the Fe-Nb hybridization, which explicitly suppresses the out-of-plane effective Fe-Fe exchange interaction, driving the transformation of the magnetic ground state from an antiferromagnetic stripe phase to a zigzag phase. Furthermore, these observations resemble the exceptional electronic and magnetic sensitivity of strongly correlated systems, and demonstrate that quantifying orbital-specific hybridization via ARPES offers an alternative pathway to evaluate effective magnetic exchange in metallic magnets, complementing inelastic neutron and resonant x-ray scattering probes.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2023

Modular HF Isolated MV String Inverters Enable a New Paradigm for Large PV Farms

The “Modular HF Isolated MV String Inverters Enable a New Paradigm for Large PV Farms” project focuses on exploring alternative power converter and system-level plant configurations to achieve the lowest cost and highest energy output for a given solar plus storage (e.g., PV + battery) plant, including the use of medium voltage (MV) collection while taking into account detailed models of all elements. To realize this objective, four approaches were utilized (i) employ a novel Medium Voltage String Inverter (MVSI) topology (soft switching solid state transformer – S4T) to convert 1000 Vdc to 4.16 kVac; (ii) plant collection using standard, low-cost overhead MV distribution network; (iii) enable energy storage integration without additional converter cost to achieve dispatchability of the PV resource; and (iv) provide advanced functionality (autonomous operation, track ISO signals for dynamic balancing and ancillary services, and PV farm operation as a virtual grid resource). Subsequently and in alignment with the previously mentioned approaches, the project was structured in five efforts (i) S4T MVSI simulation and design; (ii) system analysis and storage optimization; (iii) financial analysis; (iv) power converter prototype build and test; and (v) regulatory and commercial impact study. The outcomes provided by each effort can be summarized as follows (i) Project explored the use of MV AC distribution architecture for hybrid PV+storage utility-scale PV farms; (ii) Detailed loss and LCOE analysis for AC and DC side BESS architecture, including multiple converter topologies, as well as for proposed MVSI/MDCT systems; (iii) MVSI was built and holds promise but needs lower-cost high-voltage Si-C devices, which does not seem possible in the near term; (iv) MDCT provides a simpler modular building block – validated through HIL and farm level modeling, simulation and experimental validation; (v) 300 kVA MDCT prototype built and tested, technology is being commercialized; and (vi) Regulatory model of utility building PV plants, where PV panels are treated as DC generation (IPP), seems viable and can allow improved grid integration.

14 SOLAR ENERGY↗
NASA NTRS1991

Recent developments in shock-capturing schemes

The development of the shock capturing methodology is reviewed, paying special attention to the increasing nonlinearity in its design and its relation to interpolation. It is well-known that higher-order approximations to a discontinuous function generate spurious oscillations near the discontinuity (Gibbs phenomenon). Unlike standard finite-difference methods which use a fixed stencil, modern shock capturing schemes use an adaptive stencil which is selected according to the local smoothness of the solution. Near discontinuities this technique automatically switches to one-sided approximations, thus avoiding the use of discontinuous data which brings about spurious oscillations.

Harten, Ami↗
NASA NTRS2006

Self-Adaptive System based on Field Programmable Gate Array for Extreme Temperature Electronics

In this work, we report the implementation of a self-adaptive system using a field programmable gate array (FPGA) and data converters. The self-adaptive system can autonomously recover the lost functionality of a reconfigurable analog array (RAA) integrated circuit (IC) [3]. Both the RAA IC and the self-adaptive system are operating in extreme temperatures (from 120 C down to -180 C). The RAA IC consists of reconfigurable analog blocks interconnected by several switches and programmable by bias voltages. It implements filters/amplifiers with bandwidth up to 20 MHz. The self-adaptive system controls the RAA IC and is realized on Commercial-Off-The-Shelf (COTS) parts. It implements a basic compensation algorithm that corrects a RAA IC in less than a few milliseconds. Experimental results for the cold temperature environment (down to -180 C) demonstrate the feasibility of this approach.

adaptive hardwares↗
NASA NTRS2004

Advanced Infant Car Seat Would Increase Highway Safety

An advanced infant car seat has been proposed to increase highway safety by reducing the incidence of crying, fussy behavior, and other child-related distractions that divert an adult driver s attention from driving. In addition to a conventional infant car seat with safety restraints, the proposed advanced infant car seat would include a number of components and subsystems that would function together as a comprehensive infant-care system that would keep its occupant safe, comfortable, and entertained, and would enable the driver to monitor the baby without having to either stop the car or turn around to face the infant during driving. The system would include a vibrator with bulb switch to operate; the switch would double as a squeeze toy that would make its own specific sound. A music subsystem would include loudspeakers built into the seat plus digital and analog circuitry that would utilize plug-in memory modules to synthesize music or a variety of other sounds. The music subsystem would include a built-in sound generator that could synthesize white noise or a human heartbeat to calm the baby to sleep. A second bulb switch could be used to control the music subsystem and would double as a squeeze toy that would make a distinct sound. An anti-noise sound-suppression system would isolate the baby from potentially disturbing ambient external noises. This subsystem would include small microphones, placed near the baby s ears, to detect ambient noise. The outputs of the microphone would be amplified and fed to the loudspeakers at appropriate amplitude and in a phase opposite that of the detected ambient noise, such that the net ambient sound arriving at the baby s ears would be almost completely cancelled. A video-camera subsystem would enable the driver to monitor the baby visually while continuing to face forward. One or more portable miniature video cameras could be embedded in the side of the infant car seat (see figure) or in a flip-down handle. The outputs of the video cameras would be transmitted by radio or infrared to a portable, miniature receiver/video monitor unit that would be attached to the dashboard of the car. The video-camera subsystem can also be used within transmission/reception range when the seat was removed from the car. The system would include a biotelemetric and tracking subsystem, which would include a Global Positioning System receiver for measuring its location. This subsystem would transmit the location of the infant car seat (even if the seat were not in a car) along with such biometric data as the baby s heart rate, perspiration rate, urinary status, temperature, and rate of breathing. Upon detecting any anomalies in the biometric data, this subsystem would send a warning to a paging device installed in the car or carried by the driver, so that the driver could pull the car off the road to attend to the baby. A motion detector in this subsystem would send a warning if the infant car seat were to be moved or otherwise disturbed unexpectedly while the infant was seated in it: this warning function, in combination with the position- tracking function, could help in finding a baby who had been kidnapped with the seat. Removable rechargeable batteries would enable uninterrupted functioning of all parts of the system while transporting the baby to and from the car. The batteries could be recharged via the cigarette-lighter outlet in the car or by use of an external AC-powered charger.

Dabney, Richard↗
DOE OSTI2019

An ultrafast symmetry switch in a Weyl semimetal

Topological quantum materials exhibit fascinating properties with important applications for dissipationless electronics and fault-tolerant quantum computers. Manipulating the topological invariants in these materials would allow the development of topological switching applications analogous to switching of transistors. Lattice strain provides the most natural means of tuning these topological invariants because it directly modifies the electron–ion interactions and potentially alters the underlying crystalline symmetry on which the topological properties depend. However, conventional means of applying strain through heteroepitaxial lattice mismatch and dislocations are not extendable to controllable time-varying protocols, which are required in transistors. Integration into a functional device requires the ability to go beyond the robust, topologically protected properties of materials and to manipulate the topology at high speeds. Here in this paper we use crystallographic measurements by relativistic electron diffraction to demonstrate that terahertz light pulses can be used to induce terahertz-frequency interlayer shear strain with large strain amplitude in the Weyl semimetal WTe 2 , leading to a topologically distinct metastable phase. Separate nonlinear optical measurements indicate that this transition is associated with a symmetry change to a centrosymmetric, topologically trivial phase. We further show that such shear strain provides an ultrafast, energy-efficient way of inducing robust, well separated Weyl points or of annihilating all Weyl points of opposite chirality. This work demonstrates possibilities for ultrafast manipulation of the topological properties of solids and for the development of a topological switch operating at terahertz frequencies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTi⁢O3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗