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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The Architectural Dynamics of the Bacterial Flagellar Motor Switch

The rotary bacterial flagellar motor is remarkable in biochemistry for its highly synchronized operation and amplification during switching of rotation sense. The motor is part of the flagellar basal body, a complex multi-protein assembly. Sensory and energy transduction depends on a core of six proteins that are adapted in different species to adjust torque and produce diverse switches. Motor response to chemotactic and environmental stimuli is driven by interactions of the core with small signal proteins. The initial protein interactions are propagated across a multi-subunit cytoplasmic ring to switch torque. Torque reversal triggers structural transitions in the flagellar filament to change motile behavior. Subtle variations in the core components invert or block switch operation. The mechanics of the flagellar switch have been studied with multiple approaches, from protein dynamics to single molecule and cell biophysics. The architecture, driven by recent advances in electron cryo-microscopy, is available for several species. Computational methods have correlated structure with genetic and biochemical databases. The design principles underlying the basis of switch ultra-sensitivity and its dependence on motor torque remain elusive, but tantalizing clues have emerged. This review aims to consolidate recent knowledge into a unified platform that can inspire new research strategies.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1986

Electromagnetic instabilities driven by cool heavy ion beams

The effects of the mass and density of cool, heavy ion beams on the linear and nonlinear characteristics of right-hand resonant and nonresonant electromagnetic ion beam instabilities are analyzed. The magnetic helicity and Alfven speed for a computer simulated complete linear dispersion equation for electromagnetic instabilities are examined. The data reveal that the maximum growth rate of the resonant mode and the threshold velocity of the nonresonant mode decrease with beam mass; however, the maximum growth rate of the nonresonant mode and the threshold velocity of the resonant mode are independent of the beam mass. The role reversal of the instabilities which occur when a heavy ion beam is the more dense component is studied. The nonlinear behavior of the instabilities is described; variations in the magnetic field fluctuation levels and the beam mass dependence are investigated. It is observed that at low beam density the magnetic field fluctuation level increases with beam mass and at higher beam density the fluctuation level correlates with the core mass. The instability data are applied to observations of Venus and the Comet Giacobini-Zinner.

Winske, D.↗
NASA NTRS2005

Online fault adaptive control for efficient resource management in Advanced Life Support Systems

This article presents the design and implementation of a controller scheme for efficient resource management in Advanced Life Support Systems. In the proposed approach, a switching hybrid system model is used to represent the dynamics of the system components and their interactions. The operational specifications for the controller are represented by utility functions, and the corresponding resource management problem is formulated as a safety control problem. The controller is designed as a limited-horizon online supervisory controller that performs a limited forward search on the state-space of the system at each time step, and uses the utility functions to decide on the best action. The feasibility and accuracy of the online algorithm can be assessed at design time. We demonstrate the effectiveness of the scheme by running a set of experiments on the Reverse Osmosis (RO) subsystem of the Water Recovery System (WRS).

NASA Discipline Life Support Systems↗
NASA NTRS2007

Calibration Test Set for a Phase-Comparison Digital Tracker

An apparatus that generates four signals at a frequency of 7.1 GHz having precisely controlled relative phases and equal amplitudes has been designed and built. This apparatus is intended mainly for use in computer-controlled automated calibration and testing of a phase-comparison digital tracker (PCDT) that measures the relative phases of replicas of the same X-band signal received by four antenna elements in an array. (The relative direction of incidence of the signal on the array is then computed from the relative phases.) The present apparatus can also be used to generate precisely phased signals for steering a beam transmitted from a phased antenna array. The apparatus (see figure) includes a 7.1-GHz signal generator, the output of which is fed to a four-way splitter. Each of the four splitter outputs is attenuated by 10 dB and fed as input to a vector modulator, wherein DC bias voltages are used to control the in-phase (I) and quadrature (Q) signal components. The bias voltages are generated by digital-to-analog- converter circuits on a control board that receives its digital control input from a computer running a LabVIEW program. The outputs of the vector modulators are further attenuated by 10 dB, then presented at high-grade radio-frequency connectors. The attenuation reduces the effects of changing mismatch and reflections. The apparatus was calibrated in a process in which the bias voltages were first stepped through all possible IQ settings. Then in a reverse interpolation performed by use of MATLAB software, a lookup table containing 3,600 IQ settings, representing equal amplitude and phase increments of 0.1 , was created for each vector modulator. During operation of the apparatus, these lookup tables are used in calibrating the PCDT.

Boas, Amy↗
DOE OSTI2023

Computational Predictions of the Stability of Fluorinated Calcium Aluminate and Borate Salts

Energy storage concepts based on multivalent ions, such as calcium, have great potential to become next-generation batteries due to their low cost and comparable cell voltage and energy density to Li-ion batteries. However, the development of Ca batteries is still hindered by the lack of suitable materials that grant a long cycle life. Specific to electrolyte materials, developing a calcium salt that is chemically stable under ambient conditions and enables reversible electrodeposition of Ca is critical. In this work, we use first-principles calculations to study the intrinsic and reductive stability of twelve Ca salts with fluorinated aluminate and borate anions and analyze the decomposition products formed on the metal anode surface that are critical to early-stage solid electrolyte interphase formation. Here we found anions with significant steric hindrance and a high degree of fluorination are intrinsically less stable and deemed unviable designs for Ca salt. Aluminate salts are generally less reactive with the Ca anode than their borate counterparts, and a high degree of fluorination leads to weaker reductive stability. Calcium fluoride is the most prominent decomposition product on the anode surface, and carbide-like motifs were also found from the decomposition of the designed salts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Distinct Mechanisms and Hydricities of Cp*Ir-Based CO 2 Hydrogenation Catalysts in Basic Water

Transition metal-catalyzed reversible hydrogenation of CO 2 to formate in aqueous solutions under ambient conditions is an attractive environmentally friendly strategy for the storage and transportation of H 2 in a liquid chemical form. Here, mechanistic details for the CO 2 hydrogenation by a series of pentamethylcyclopentadienyl iridium(III) (Cp*Ir) complexes with picolinamidate ligands are investigated through density functional theory and kinetic isotope effects (KIEs) calculations. Additionally, adopting a speciation approach at a pH of 8.2, CO 2 hydrogenation mechanisms of 37 distinct protonation states and conformers of Cp*Ir type complexes are investigated. This imposes a challenging test for the computational modeling in terms of providing a consistent correlation with experimental kinetics and KIE studies of multiple catalysts instead of a single complex. Overall, H 2 heterolysis to generate an iridium hydride intermediate was demonstrated to be the rate determining step, which proceeds via distinct pathways depending on the stereoelectronic properties of the ligand. A peculiar iridium dihydride route was also uncovered, which could be optimized to accelerate the H 2 heterolysis. We have further computed the thermodynamic and kinetic hydricities of 74 complexes with [Cp*Ir(L)(H)] q ( q = -1, 0, 1 depending on the ligand charge by deprotonation or protonation events) general formula. Hydricity values do not show any noticeable correlation with the thermodynamics (Δ G ) of [Cp*Ir(L)(HCO 2 – )] formation but exhibit linear correlation with the kinetics (Δ G ‡ ) of electrophilic CO 2 attack to iridium hydride species, especially when the charges and local structural effects of the metal hydrides are considered. Insights gained in this study on (i) the factors determining the preferred pathway for the rate-limiting H 2 heterolysis step, (ii) the correlation between thermodynamic hydricity and the kinetics of CO 2 insertion to iridium hydride species, and (iii) mechanistic analysis via combination of free energy profiles and KIE studies for a series of iridium catalysts will provide guidelines for the design of next-generation catalysts for the reversible H 2 storage through CO 2 utilization.

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

Nuclear Schiff Moments and CP Violation

This article reviews the calculation of nuclear Schiff moments, which one must know in order to interpret experiments that search for time-reversal-violating electric dipole moments in certain atoms and molecules. After briefly reviewing the connection between dipole moments and CP violation in and beyond the Standard Model of particle physics; Schiff's theorem, which concerns the screening of nuclear electric dipole moments by electrons; Schiff moments; and experiments to measure dipole moments in atoms and molecules, this review examines attempts to compute Schiff moments in nuclei such as 199 Hg and octupole-deformed isotopes such as 225 Ra, which are particularly useful in experiments. It then turns to ab initio nuclear-structure theory, describing ways in which both the in-medium similarity renormalization group and coupled-cluster theory can be used to compute important Schiff moments more accurately than the less controlled methods that have been applied so far.

CP violation↗
NASA NTRS1992

Control of low-speed turbulent separated flow over a backward-facing ramp

The relative performance and flow phenomena associated with several devices for controlling turbulent separated flow were investigated at low speeds. Relative performance of the devices was examined for flow over a curved, backward-facing ramp in a wind tunnel, and the flow phenomena were examined in a water tunnel using dye-flow visualization. Surface static pressure measurements and oil-flow visualization results from the wind tunnel tests indicated that transverse grooves, longitudinal grooves, submerged vortex generators, vortex generator jets (VGJ's), Viets' fluidic flappers, elongated arches at positive angle of attack, and large-eddy breakup devices (LEBU's) at positive angle of attack placed near the baseline separation location reduce flow separation and increase pressure recovery. Spanwise cylinders reduce flow separation but decrease pressure recovery downstream. Riblets, passive porous surfaces, swept grooves, Helmholtz resonators, and arches and LEBU's with angle of attack less than or = 0 degrees had no significant effect in reducing the extent of the separation region. Wall-cooling computations indicated that separation delay on a partially-cooled ramp is nearly the same as on a fully-cooled ramp, while minimizing the frictional drag increase associated with the wall cooling process. Dry-flow visualization tests in the water tunnel indicated that wishbone vortex generators in the forward orientation shed horseshoe vortices; wishbone vortex generators oriented in the reverse direction and doublet vortex generators shed streamwise counterrotating vortices; a spanewise cylinder located near the wall and LEBU's at angle of attack = -10 degrees produced eddies or transverse vortices which rotated with the same sign as the mean vorticity in a turbulent boundary layer; and the most effective VGJ's produced streamwise co-rotating vortices. Comparative wind-tunnel test results indicated that transferring momentum from the outer region of a turbulent boundary layer through the action of embedded streamwise vortices is more effective than by transverse vortices for the separation control application studied herein.

Lin, John C.↗
NASA NTRS1994

Cosmic ray transverse gradient for a Hale cycle

We have used neutron monitor data obtained at Deep River and Huancayo as well as the vertical underground telescope data obtained at Embudo to compute the cosmic ray transverse gradient (G(sub theta)) for the 1965 to 1990 period. The computed mean value of G(sub theta) for a given qA epoch, changes sign with the change in the solar magnetic polairty in accordance with the predictions of some contemporary hypotheses. Also, we find that the magnitude of G(sub theta) undergoes a significant time variation during a given polarity epoch. It has the largest value near the solar polar field reversal epoch boundaries, when magnetic polarity in the solar northern hemisphere is positive (qA greater than O). For each of the three solar polar field reversals, the change in the magnitude of G(sub theta) is steeper across the epoch boundaries. There is a good correlation between G(sub theta) and the tilt angle of the helisopheric neutral current sheet (HNCS). Our results are in agreement with the reported piecemeal measurements of the latitudinal gradient made by spacecrafts, at different times, at lower primary energies, at far off distances from Earth's orbit. As such, their global significace is appreciable. Even so, it is not clear yet how these findings reflect upon the drift hypothesis in its present form. However, they do affirm the important role played by the tilt angle of HNCS in the modulation processes.

Ahluwalia, H. S.↗
DOE OSTI2019

Prediction of long-term (> 10 year) cardiovascular outcomes in heart transplant recipients: Value of stress technetium-99m tetrofosmin myocardial perfusion imaging

Background: Myocardial perfusion imaging (MPI) using single-photon emission computed tomography (SPECT) is useful in the evaluation of cardiac allograft vasculopathy (CAV) in heart transplant (HTx) recipients. The current study evaluated the long-term prognostic value of stress SPECT MPI for predicting all-cause mortality and cardiac events in HTx recipients. Methods: The study population consisted of 166 HTx recipients (mean age 54 ± 10 years, 84% male) who underwent exercise or dobutamine stress {sup 99m}Tc-tetrofosmin SPECT MPI for the assessment of CAV. An abnormal SPECT MPI was defined as the presence of a fixed or a reversible perfusion defect. Endpoints were all-cause mortality, cardiac mortality, and non-fatal myocardial infarction (MI). Results: MPI abnormalities were detected in 55 patients (33%), including fixed defects in 28 patients (17%), partially reversible in 17 patients (10%), and completely reversible defects in 10 patients (6%). During a median follow-up of 12.8 years (range 0-15, mean follow-up 9.5 years), 109 (66%) patients died (all-cause mortality), of which 67 (40%) were due to cardiac causes. A total of 5 (3%) patients experienced a non-fatal MI. HTx recipients with a normal stress {sup 99m}Tc-tetrofosmin SPECT MPI had a significantly better prognosis as compared with those with an abnormal study, up to 5 years after the initial test. The presence of a reversible perfusion defect was a significant predictor of all-cause mortality, cardiac mortality, and major cardiac events, during the entire follow-up period. Conclusions: Stress {sup 99m}Tc-tetrofosmin SPECT MPI provides valuable prognostic information for the prediction of long-term outcome in HTx recipients. Patients with a normal stress {sup 99m}Tc-tetrofosmin SPECT MPI have a significantly better prognosis as compared with those with an abnormal study, up to 5 years after initial testing.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Role of surface reconstruction on Cu/TiO 2 nanotubes for CO 2 conversion

Carbon dioxide hydrogenation to CO via the reverse water gas shift (RWGS) reaction is one route to integrate CO 2 utilization into the chemical industry. TiO 2 supported Cu catalysts are known to be active for RWGS, but Cu is shown here to behave differently on TiO 2 nanotubes (TiNT) vs TiO 2 nanoparticles (TiNP). Whereas nanoparticle supports give low rates that are hardly changed by added Cu, the nanotube supports yield much higher activity and three distinct behaviors as the Cu surface density increases. At low surface densities (0.3 Cu/nm 2 ), active Cu-O-Ti sites are created that have low apparent activation energies. At high surface densities (6 Cu/nm 2 ), Cu nanoparticles on TiNT are formed, and reaction barriers are lowered when both Cu and TiNT surfaces are accessible. At intermediate surface densities, metallic Cu domains are engulfed by a TiOx overlayer formed during H 2 pretreatment, akin to those formed by classical strong metal support interactions (SMSI). These reduced layers are markedly more active for RWGS than the initial TiNT surfaces, but have similar activation barriers, which are higher than those for which both Cu and TiNP surfaces are exposed. These catalytic findings are supported by computational modeling, in situ IR, UV–vis, and X-ray absorption spectroscopies, and they provide insight into an important reaction for CO 2 utilization.

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

Proton-Coupled Electron Transfer to a Molybdenum Ethylene Complex Yields a β-Agostic Ethyl: Structure, Dynamics and Mechanism

In this paper, the interconversion of molybdenum ethylene and ethyl complexes by proton-coupled electron transfer (PCET) is described, an unusual transformation in organometallic chemistry. The cationic molybdenum ethylene complex [( Ph Tpy)(PPh 2 Me) 2 Mo(C 2 H 4 )][BArF 24 ] ([1-C 2 H 4 ] + ; Ph Tpy = 4'-Ph-2,2',6',2"-terpyridine, ArF 24 = [C 6 H 3 -3,5-(CF 3 ) 2 ] 4 ) was synthesized, structurally characterized, and its electronic structure established by a combination of spectroscopic and computational methods. The overall electronic structure is best described as a molybdenum(III) complex with a metallacyclopropane and a redox neutral terpyridine ligand. Addition of the nonclassical ammine complex [( Ph Tpy)(PPh 2 Me) 2 Mo(NH 3 )][BArF 24 ] ([1-NH 3 ] + ) to [1-C 2 H 4 ] + resulted in a net C–H bond-forming PCET reaction to yield the molybdenum ethyl [( Ph Tpy)(PPh 2 Me) 2 Mo(CH 2 CH 3 )][BArF 24 ] ([1-CH 2 CH 3 ] + ) and amido [( Ph Tpy)(PPh 2 Me) 2 Mo(NH 2 )][BArF 24 ] ([1-NH 2 ] + ) compounds. The reaction was reversed by addition of 2,4,6-tritert-butylphenoxyl radical to [1-CH 2 CH 3 ] + . The solid-state structure of [1-CH 2 CH 3 ] + established a β-agostic ethyl ligand that is maintained in solution as judged by variable temperature 1 H and 13 C NMR experiments. A combination of variable-temperature NMR experiments and isotopic labeling studies were used to probe the dynamics of [1-CH 2 CH 3 ] + and established restricted β-agostic -CH 3 rotation at low temperature (ΔG ‡ = 9.8 kcal mol –1 at -86 °C) as well as ethyl isomerization by β-hydride elimination-olefin rotation-reinsertion (ΔH ‡ = 19.3 ± 0.6 kcal mol –1 ; ΔS ‡ = 3.4 ± 1.7 cal mol –1 K –1 ). The β-(C–H) bond-dissociation free energy (BDFE) in [1-CH 2 CH 3 ] + was determined experimentally as 57 kcal mol –1 (THF) supported by a DFT-computed value of 52 kcal/mol –1 (gas phase). Comparison of pK a and electrochemical data for the complexes [1-C 2 H 4 ] + and [1-NH 3 ] + in combination with a deuterium kinetic isotope effect (k H /k D ) of 3.5(2) at 23 °C support a PCET process involving initial electron transfer followed by protonation leading to the formation of [1-CH 2 CH 3 ] + and [1-NH 2 ] + or a concerted pathway. Lastly, the data presented herein provides a structural, thermochemical and mechanistic foundation for understanding the PCET reactivity of organometallic complexes with alkene and alkyl ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Surface-Driven Evolution of the Anomalous Hall Effect in Magnetic Topological Insulator MnBi 2 Te 4 Thin Films

We report understanding the effects of the interfacial modification to the functional properties of magnetic topological insulator thin films is crucial for developing novel technological applications from spintronics to quantum computing. Here, a large electronic and magnetic response is reported to be induced in the intrinsic magnetic topological insulator MnBi 2 Te 4 by controlling the propagation of surface oxidation. It is shown that the formation of the surface oxide layer is confined to the top 1–2 unit cells but drives large changes in the overall magnetic response. Specifically, a dramatic reversal of the sign of the anomalous Hall effect is observed to be driven by finite thickness magnetism, which indicates that the film splits into distinct magnetic layers each with a unique electronic signature. These data reveal a delicate dependence of the overall magnetic and electronic response of MnBi 2 Te 4 on the stoichiometry of the top layers. This study suggests that perturbations resulting from surface oxidation may play a non-trivial role in the stabilization of the quantum anomalous Hall effect in this system and that understanding targeted modifications to the surface may open new routes for engineering novel topological and magnetic responses in this fascinating material.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tight-Binding Model Study of Anti-ferromagnetic Order in AA-Stacked Bi-layer Graphene

We address here the anti-ferromagnetic order present in AA-stacked bi-layer graphene in a transversely applied electric field. The system is described by kinetic energy with nearest-neighbor electron hopping with same hopping integral t{sub 1} for both the layers. Besides this, Coulomb interaction exists at A and B sub-lattices with same Coulomb correlation energy. The electron Green’s functions are calculated by Zubarev’s Green’s technique. The temperature-dependent anti-ferromagnetic magnetization is calculated from the Green’s function and is computed numerically and self-consistently. The strong on-site Coulomb interaction stabilizes the anti-ferromagnetic order in graphene. We assume that the electron spin at A site in the first layer is directed in the opposite direction to that of A site electron in the second layer. Similar spin order is observed for electrons in B site atom in reversed order. It is observed that anti-ferromagnetic (AFM) magnetization in the first layer nearly remains constant up to certain temperature and then increases with temperature, while the AFM magnetization in the second layer remains nearly constant and then rapidly decreases with temperature. The net AFM magnetization in bi-layer graphene remains constant and then rapidly increases with temperature. The evolution of the AFM magnetization is studied by varying transverse electric field, Coulomb energy, and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electronic Structure and Performance Bottlenecks of CuFeO 2 Photocathodes

The path to realizing low-cost, stable, and earth-abundant photoelectrodes can be enabled through a detailed understanding of the optoelectronic properties of these materials by combining theory and experimental techniques. Of the limited set of oxide photocathode materials currently available, CuFeO 2 has emerged as a promising candidate warranting detailed attention. Here, highly compact thin films of rhombohedral (3R) CuFeO 2 were prepared via reactive co-sputtering. Despite its 1.43 eV indirect band gap, a cathodic photocurrent of 0.85 mA/cm 2 was obtained at 0.4 V versus reversible hydrogen electrode in the presence of a sacrificial electron acceptor. This unexpected performance was related to inefficient bulk charge separation because of the ultrafast (<1 ps) self-trapping of photogenerated free carriers. The electronic structure of 3R-CuFeO 2 was elucidated through a combination of optical and X-ray spectroscopic techniques and further complemented by first-principles computational methods including a many-body approach for computing the O K-edge X-ray absorption spectrum. Through resonant inelastic X-ray scattering spectroscopy, the visible absorption edges of CuFeO 2 were found to correspond to Cu → Fe metal-to-metal charge transfer, which exhibits a high propensity toward self-trapping. Findings of the present work enable us to understand the performance bottlenecks of CuFeO 2 photocathodes and suggest feasible strategies for improving material limitations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Suppression of one-dimensional weak localization by band asymmetry

Herein we investigate disorder-induced localization in metals that break time-reversal and inversion symmetries through their energy dispersion, ε k ≠ε– k , but lack Berry phases. In the perturbative regime of disorder, we show that weak localization is suppressed due to a mismatch of the Fermi velocities of left and right movers. To substantiate this analytical result, we perform quench numerics on chains shorter than the Anderson localization length ξ—the latter computed and verified to be finite using the recursive Green's function method—and find a sharp rise in the saturation value of the participation ratio due to band asymmetry, indicating a tendency to delocalize. Interestingly, for weak disorder strength η, we see a better fit to the scaling behavior ξ∝1/η 2 for asymmetric bands than conventional symmetric ones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Thermodynamics and Kinetics of Sulfur Cathode during Discharge in MgTFSI 2 -DME Electrolyte

Rechargeable magnesium/sulfur battery is of significant interest because its energy density (1700 Wh kg -1 and 3200 Wh L -1 ) is among the highest of all battery chemistries (lower than Li/O 2 and Mg/O 2 but comparable to Li/S), and Mg metal allows reversible operation (100% Coulombic efficiency) with no dendrite formation. This great promise is already justified in some early reports. However, lack of mechanistic study of sulfur reaction in the Mg cation environment has severely hindered our understanding and prevents effective measures for performance improvement. In this work, the very first systematic fundamental study on Mg/S system is conducted by combining experimental methods with computational approach. The thermodynamics and reaction pathway of sulfur cathode in MgTFSI 2 –DME electrolyte, as well as the associated kinetics are thoroughly investigated. The results here reveal that sulfur undergoes a consecutive staging pathway in which the formation and chain-shortening of polysulfide occur at early stage accompanied by the dissolution of long-chain polysulfide, and solid-state transition from short-chain polysulfide to magnesium sulfide occurs at late stage. Finally, the former process is much faster than the latter due to the synergetic effect of the mediating effect of dissolved polysulfide and the fast diffusion of Mg ion in the amorphous intermediate.

25 ENERGY STORAGE↗