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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Compositional evolution of particle-phase reaction products and water in the heterogeneous OH oxidation of model aqueous organic aerosols

Organic compounds present at or near the surface of aqueous droplets can be efficiently oxidized by gas-phase OH radicals, which alter the molecular distribution of the reaction products within the droplet. A change in aerosol composition affects the hygroscopicity and leads to a concomitant response in the equilibrium amount of particle-phase water. The variation in the aerosol water content affects the aerosol size and physicochemical properties, which in turn governs the oxidation kinetics and chemistry. To attain better knowledge of the compositional evolution of aqueous organic droplets during oxidation, this work investigates the heterogeneous OH-radical-initiated oxidation of aqueous methylsuccinic acid (C 5 H 8 O 4 ) droplets, a model compound for small branched dicarboxylic acids found in atmospheric aerosols, at a high relative humidity of 85 % through experimental and modeling approaches. Aerosol mass spectra measured by a soft atmospheric pressure ionization source (Direct Analysis in Real Time, DART) coupled with a high-resolution mass spectrometer reveal two major products: a five carbon atom (C 5 ) hydroxyl functionalization product (C 5 H 8 O 5 ) and a C 4 fragmentation product (C 4 H 6 O 3 ). These two products likely originate from the formation and subsequent reactions (intermolecular hydrogen abstraction and carbon–carbon bond scission) of tertiary alkoxy radicals resulting from the OH abstraction occurring at the methyl-substituted carbon site. Based on the identification of the reaction products, a kinetic model of oxidation (a two-product model) coupled with the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model is built to simulate the size and compositional changes of aqueous methylsuccinic acid droplets during oxidation. Model results show that at the maximum OH exposure, the droplets become slightly more hygroscopic after oxidation, as the mass fraction of water is predicted to increase from 0.362 to 0.424; however, the diameter of the droplets decreases by 6.1 %. This can be attributed to the formation of volatile fragmentation products that partition to the gas phase, leading to a net loss of organic species and associated particle-phase water, and thus a smaller droplet size. Overall, fragmentation and volatilization processes play a larger role than the functionalization process in determining the evolution of aerosol water content and droplet size at high-oxidation stages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

(abstract) Satellite Dynamics About Eros

The Near Earth Asteroid Rendezvous (NEAR) mission spacecraft will arrive at Asteroid 433 (Eros) in February 1999. Following an initial period of characterization, the science phase of the mission will commence, and unprecedented information concerning an asteroid's shape, mass, density, composition, and rotational dynamics will be sent to Earth for analysis. It will also mark the start of orbital operations about the most complex and irregular gravity field ever encountered in the history of space exploration. The severity of Eros' distortion from the usual spheroid bodies encountered in planetary exploration leads to fundamental differences in the orbital dynamics about it. Operations about Eros will also serve as an exciting test of orbital determination and prediction in an orbital environment which can be chaotic in some instances. General orbital dynamics about Eros are discussed. Some simple formulae are given for the secular motion of the node and argument of periapsis. Conditions for a satellite orbit to escape from Eros are discussed, and some simple results derived. Finally, the chaotic nature of certain orbits about Eros are discussed, and the consequences for orbit prediction are investigated.

Near↗
NASA NTRS2001

[Modifications in myocardial energy metabolism in diabetic patients]]

The capacity of cardiac myocyte to regulate ATP production to face any change in energy demand is a major determinant of cardiac function. Because FA is the main heart fuel (although the most expensive one in oxygen, and prompt to induce deleterious effects), this process is based on a balanced fatty acid (FA) metabolism. Several pathological situations are associated with an accumulation of FA or derivatives, or with an excessive b-oxidation. The diabetic cardiomyocyte is characterised by an over consumption of FA. The control of the FA/glucose balance clearly appears as a new strategy for cytoprotection, particularly in diabetes and requires a reduced FA contribution to ATP production. Cardiac myocytes can control FA mitochondrial entry, but display weak ability to control FA uptake, thus the fate of non beta-oxidized FA appear as a new impairment for the cell. Both the trigger and the regulation of cardiac contraction result from membrane activity, and the other major FA function in the myocardium is their role in membrane homeostasis, through the phospholipid synthesis and remodeling pathways. Sudden death, hypercatecholaminemia, diabetes and heart failure have been associated with an altered PUFA content in cardiac membranes. Experimental data suggest that the 2 metabolic pathways involved in membrane homeostasis may represent therapeutic targets for cytoprotection. The drugs that increase cardiac phospholipid turnover (trimetazidine, ranolazine,...) display anti-ischemic non hemodynamic effect. This effect is based on a redirection of FA utilization towards phospholipid synthesis, which decrease their availability for energy production. A nutritional approach gave also promising results. Besides its anti-arrhythmic effect, the dietary docosahexaenoic acid is able to reduce FA energy consumption and hence oxygen demand. The cardiac metabolic pathways involving FA should be considered as a whole, precariously balanced. The diabetic heart being characterised by a different metabolic "status" with similarities to that of myocardium in coronary disease. Diabetes and other chronic cardiac diseases share common FA metabolism disorders leading to an altered energy balance, a decrease in long chain polyunsaturated Fas, and altered FA profiles in cardiac membranes. These disturbances, however, do not represent independent therapeutic targets, and should be considered as a whole.

Myocardium/metabolism↗
DOE OSTI2024

Tropical Cyclone Wind Shear-Relative Asymmetry in Reanalyses

Abstract While tropical cyclones (TCs) are axisymmetric vortices to the first order, they often exhibit noteworthy structural asymmetries. These often result from environmental vertical wind shear, which tilts the vortex and induces a wavenumber 1 pattern in the circulation and precipitation fields. Reanalyses and climate models have improved in representing the TC structure and climatology, but their relatively coarse resolution and dependence on parameterized physics cast doubt on their ability to capture the asymmetric TC structure. We perform the most comprehensive process-oriented assessment of TC asymmetry to date in reanalyses. Specifically, we analyze the composite shear-relative TC structure in ERA5 and Climate Forecast System Reanalysis (CFSR), which vary in their resolutions, physical parameterization suites, and data assimilation techniques. These structures are compared with aircraft reconnaissance radar observations. In agreement with the observations, the strongest tangential winds are usually found left-of-shear, while inner core rainfall, ascent, vortex tilt, and low-level inflow are favored directly downshear or in the downshear-left quadrant. Outer rainband convection generally peaks in the downshear-right quadrant. Thermodynamic asymmetries are also apparent, with anomalous low-level moisture right-of-shear, midlevel warmth in the upshear-right quadrant (uptilt), and cloud properties suggestive of a realistic precipitation life cycle from growth to fallout. We also decompose rainfall contributions from the convective parameterization and large-scale cloud schemes and highlight the roles of vorticity advection, buoyancy advection, and diabatic processes in driving asymmetric vertical motions in the inner core and outer rainband regions. Our results suggest that process-level studies of TC asymmetry and TC–wind shear interaction under future warming are viable using climate models. Significance Statement Asymmetries are common in tropical cyclones (TCs), influencing their intensity, track, and hazards. Vertical wind shear often plays a leading-order role in causing these asymmetries. It is uncertain how well asymmetric structures and processes are captured in reanalyses and global climate models (GCMs) with grid spacings of 0.25° and coarser. In this study, we first evaluate TC asymmetry in reanalyses, which have the benefit of being forced by observations. This helps to assess whether the resolutions associated with GCMs sufficiently capture asymmetric structures and processes and motivates upcoming work with free-running GCMs to study how TC asymmetry may change in a warming climate.

Carstens, Jacob D.↗
DOE OSTI2016

Novel Applications of the Multi-Beam SEM [Abstract Only]

The Zeiss Multi-Beam Scanning Electron Microscope (MultiSEM) was used to image a wide array samples using non-standard operating conditions. The ability of this new, high-throughput imaging technique to produce high-quality images was assessed during this one year LDRD. In addition to exploring new imaging conditions, sample preparation techniques, coupled with theoretical simulations, were explored to optimize the MultiSEM images. To obtain details about the devices imaged, as well as the experimental details, please refer to the classified report from the project manager, Bradley Gabel, or the Cyber IA lead, Justin Ford.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Grain‐Boundary‐Rich Noble Metal Nanoparticle Assemblies: Synthesis, Characterization, and Reactivity

Abstract Here, a comprehensive study on the synthesis, characterization, and reactivity of grain‐boundary (GB)‐rich noble metal nanoparticle (NP) assemblies is presented. A facile and scalable synthesis of Pt, Pd, Au, Ag, and Rh NP assemblies is developed, in which NPs are predominantly connected via Σ3 (111) twin GBs, forming a network. Driven by water electrolysis, the random collisions and oriented attachment of colloidal NPs in solution lead to the formation of Σ3 (111) twin boundaries and some highly mismatched GBs. This synthetic method also provides convenient control over the GB density without altering the crystallite size or GB type by varying the NP collision frequency. The structural characterization reveals the presence of localized tensile strain at the GB sites. The ultrahigh activity of GB‐rich Pt NP assembly toward catalytic hydrogen oxidation in air is demonstrated, enabling room‐temperature catalytic hydrogen sensing for the first time. Finally, density functional theory calculations reveal that the strained Σ3(111) twin boundary facilitates oxygen dissociation, drastically enhancing the hydrogen oxidation rate via the dissociative pathway. This reported large‐scale synthesis of the Σ3 (111) twin GB‐rich structures enables the development of a broad range of high‐performance GB‐rich catalysts.

Geng, Xin↗
DOE OSTI2018

Thermally Rearranged Polymer Membranes Containing Tröger's Base Units Have Exceptional Performance for Air Separations

Abstract The influence of segmental chain motion on the gas separation performance of thermally rearranged (TR) polymer membranes is established for TR polybenzoxazoles featuring Tröger's base (TB) monomer subunits as exceptionally rigid sites of contortion along the polymer backbone. These polymers are accessed from solution‐processable ortho‐acetate functionalized polyimides, which are readily synthesized as high‐molecular‐weight polymers for membrane casting. We find that thermal rearrangement leads to a small increase in d‐spacing between polymer chains and a dramatic pore‐network reconfiguration that increases both membrane permeability and O 2 /N 2 selectivity, putting its performance above the 2015 upper bound.

Meckler, Stephen M.↗
DOE OSTI2024

Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method

Abstract An interface-modified reproducing kernel particle method (IM-RKPM) is introduced in this work to allow for a direct model construction from image pixels of heterogeneous polycrystalline Li-ion battery microstructures. The interface-modified reproducing kernel (IM-RK) approximation is constructed through scaling of a kernel function by a regularized distance function in conjunction with strategic placement of interface node locations. This leads to RK shape functions with either weak or strong discontinuities across material interfaces, suitable for modeling various interface mechanics. With the placement of a triple junction node and distance-based scaling of kernel functions, the resulting IM-RK shape function also possesses proper discontinuities at the triple junctions. This IM-RK approximation effectively remedies the well-known Gibb’s oscillation in the smooth approximation of discontinuities. Different from the conventional meshfree approaches for interface discontinuities, this IM-RK approach is done without additional degrees of freedom associated with the enrichment functions, and it is formulated with the standard procedures in the RK shape function construction. This work focuses on identifying the accuracy and convergence properties of IM-RKPM for modeling the coupled electro-chemo-mechanical system. A linear patch test is formulated and numerically tested for the electro-chemo-mechanical coupled problem with a Butler–Volmer boundary condition representing the physical conditions in Li-ion battery microstructures. This is followed by verification of the optimal rates of convergence of IM-RKPM for solving the coupled problem with higher order solutions. The image-based modeling of Li-ion battery microstructures in the numerical examples demonstrates the applicability of the proposed method to realistic Li-ion battery materials modeling.

25 ENERGY STORAGE↗
DOE OSTI2023

Influence of structural defects on charge density waves in 1T-TaS2

Abstract The influence of intrinsic defects of 1T-TaS 2 on charge density waves (CDWs) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT). We identify several types of structural defects and find that most have a local character limited to a single CDW site, with a single exception which effectively behaves as a dopant, leading to band-bending and affecting multiple neighboring sites. While only one type of defect can be observed by STM topographic imaging, all defects are easily resolved in STS mapping. Our results indicate modulation of the Mott band gap commensurate with the CDW and breaking of the three-fold symmetry of electronic states. DFT calculations (with included Coulomb interactions) are used to investigate the electronic structure, focusing on both sulfur vacancy and oxygen-sulfur substitution. The sulfur vacancy system, characterized with a metallic behavior, is identified as the origin of one of the experimentally observed defects. Additionally, the effect of oxidation of 1T-TaS 2 depends on the substitution site, leading to the heterogeneity of electronic properties.

Chemistry↗
DOE OSTI2018

Effect of surface potential and charge transfer mechanism in reduced graphene oxide and magnetic nanocomposites

Highlights: • Cobalt oxide/reduced graphene oxide nanocomposites were prepared by hydrothermal method. • The of cobalt oxide nanoparticles on graphene oxide sheets leads modification of surface potential of graphene oxide sheets. • Modification of surface potential causes shifting of Fermi energy level of graphene oxide sheets due to charge transfer process. • The occurrence function of graphene oxide sheets modified from 4.5 eV to 5.8 eV by decoration of cobalt oxide nanoparticles on it. • The work of charge transfer between cobalt oxide nanoparticles and graphene oxide sheets also envisaged from Raman spectra. - Abstract: In this paper, the charge transfer mechanism in hydrothermally synthesized cobalt oxide/reduced graphene oxide (Co{sub 3}O{sub 4}/RGO) nanocomposites has been established. Scanning and transmission electron microscopy results expose the decoration of Co{sub 3}O{sub 4} nanoparticles on GO sheets. Magnetic response of nanocomposites was confirmed from superconducting quantum interference device magnetometer measurement. Raman spectroscopy investigated optical properties of these nanocomposites. The Raman spectra of Co{sub 3}O{sub 4}/RGO nanocomposites shows the enhancement of D and G bands which are associated with GO due to the Surface-enhanced Raman spectroscopy effect and blue shift. Increase in the full-width half-maximum value as well as upshift in D and G peaks are strong signals of association of charge transfer process between GO sheets and decorated Co{sub 3}O{sub 4} nanoparticles. The effect of charge transfer process is measured in the expression of shifting of Fermi energy level of Co{sub 3}O{sub 4}/RGO nanocomposites. Charge transfer is correlated with observed Raman shift and scanning Kelvin probe microscopy. XRD spectra of Co{sub 3}O{sub 4}/RGO confirm the polycrystalline nature of Co{sub 3}O{sub 4} nanoparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Feature-Guided Analysis of Neural Networks

Applying standard software engineering practices to neural networks is challenging due to the lack of high-level abstractions describing a neural network’s behavior. To address this challenge, we propose to extract high-level task-specific features from the neural network internal representation, based on monitoring the neural network activations.The extracted feature representations can serve as a link to high-level requirements and can be leveraged to enable fundamental software engineering activities, such as automated testing, debugging, requirements analysis, and formal verification, leading to better engineering of neural networks. Using two case studies, we present initial empirical evidence demonstrating the feasibility of our ideas.

Features↗
DOE OSTI2018

Lewis Acid Doping Induced Synergistic Effects on Electronic and Morphological Structure for Donor and Acceptor in Polymer Solar Cells

Abstract Due to the attraction of optimizing the electronic structure beyond chemical synthesis, molecular doping has recently aroused wide interest in the field of organic solar cells. However, the selection of limited dopants confines its successful application. Inspired by the Lewis base characteristics of the photovoltaic materials, the Lewis acid as novel dopant is introduced in organic solar cells. In both fullerene and nonfullerene based blends, Lewis acid doping leads to increased photovoltaic performance. Detailed experiments reveal that Lewis acid doping has a synergistic effect on modifying the polymer's electronic properties and the acceptor's nanostructure even at low doping concentration, and these are simultaneously responsible for the device improvements. Based on the mechanism studies, it is proposed that the Lewis acid‐doped polymers anions produce induced dipole on the acceptor, this increases the intermolecular interaction and facilitates the morphology optimization. It is believed that the synergistic effect by Lewis acid doping greatly expands the application of doped organic solar cells, in concert with other existing methods to yield higher efficiency values.

Yan, Han↗
DOE OSTI2016

Redox Non‐Innocence of Nitrosobenzene at Nickel

Abstract Nitrosobenzene (PhNO) serves as a stable analogue of nitroxyl (HNO), a biologically relevant, redox‐active nitric oxide derivative. Capture of nitrosobenzene at the electron‐deficient β‐diketiminato nickel(I) complex [ i Pr 2 NN F6 ]Ni results in reduction of the PhNO ligand to a (PhNO) ./− species coordinated to a square planar Ni II center in [ i Pr 2 NN F6 ]Ni(η 2 ‐ONPh). Ligand centered reduction leads to the (PhNO) 2− moiety bound to Ni II supported by XAS studies. Systematic investigation of structure–reactivity patterns of (PhNO) ./− and (PhNO) 2− ligands reveals parallels with superoxo (O 2 ) ./− and peroxo (O 2 ) 2− ligands, respectively, and forecasts reactivity patterns of the more transient HNO ligand.

Kundu, Subrata↗
DOE OSTI2017

Thermally Stable and Regenerable Platinum–Tin Clusters for Propane Dehydrogenation Prepared by Atom Trapping on Ceria

Abstract Ceria (CeO 2 ) supports are unique in their ability to trap ionic platinum (Pt), providing exceptional stability for isolated single atoms of Pt. The reactivity and stability of single‐atom Pt species was explored for the industrially important light alkane dehydrogenation reaction. The single‐atom Pt/CeO 2 catalysts are stable during propane dehydrogenation, but are not selective for propylene. DFT calculations show strong adsorption of the olefin produced, leading to further unwanted reactions. In contrast, when tin (Sn) is added to CeO 2 , the single‐atom Pt catalyst undergoes an activation phase where it transforms into Pt–Sn clusters under reaction conditions. Formation of small Pt–Sn clusters allows the catalyst to achieve high selectivity towards propylene because of facile desorption of the product. The CeO 2 ‐supported Pt–Sn clusters are very stable, even during extended reaction at 680 °C. Coke formation is almost completely suppressed by adding water vapor to the feed. Furthermore, upon oxidation the Pt–Sn clusters readily revert to the atomically dispersed species on CeO 2 , making Pt–Sn/CeO 2 a fully regenerable catalyst.

Xiong, Haifeng↗
DOE OSTI2022

A Nonaqueous Redox‐Matched Flow Battery with Charge Storage in Insoluble Polymer Beads**

Abstract We describe the nonaqueous redox‐matched flow battery (RMFB), where charge is stored on redox‐active moieties covalently tethered to non‐circulating, insoluble polymer beads and charge is transferred between the electrodes and the beads via soluble mediators with redox potentials matched to the active moieties on the beads. The RMFB reported herein uses ferrocene and viologen derivatives bound to crosslinked polystyrene beads. Charge storage in the beads leads to a high (approximately 1.0–1.7 M) effective concentration of active material in the reservoirs while preventing crossover of that material. The relatively low concentration of soluble mediators (15 mM) eliminates the need for high‐solubility molecules to create high energy density batteries. Nernstian redox exchange between the beads and redox‐matched mediators was fast relative to the cycle time of the RMFB. This approach is generalizable to many different redox‐active moieties via attachment to the versatile Merrifield resin.

25 ENERGY STORAGE↗
DOE OSTI2024

TMD factorisation for diffractive jets in photon-nucleus interactions

Abstract Using the colour dipole picture and the colour glass condensate effective theory, we study the diffractive production of two or three jets via coherent photon-nucleus interactions at high energy. We consider the hard regime where the photon virtuality and/or the transverse momenta of the produced jets are much larger than the saturation momentumQ s of the nuclear target. We show that, despite this hardness, the leading-twist contributions are controlled by relatively large parton configurations, with transverse sizesR~ 1/Q s , which undergo strong scattering and probe gluon saturation. We demonstrate that these leading-twist contributions admit transverse-momentum dependent (TMD) factorisation, in terms of quark and gluon diffractive TMD distribution functions, for which we obtain explicit expressions from first principles. We go beyond our previous work by evaluating the contributions involving the quark diffractive distributions and by establishing that their DGLAP evolution emerges via controlled calculations within the colour dipole picture. We find the same expression for the quark diffractive TMD in two different processes (semi-inclusive diffraction and the diffractive production of quark-gluon dijets), thus demonstrating its universality.

Physics↗
DOE OSTI2019

Gauge-potential-induced vortices in spin-1 Bose–Einstein condensates with spin–orbit coupling

Highlights: •Effectively rotate the so-coupled condensate by an external magnetic field. •New effects of the Aharonov–Bohm geometric phase in ultracold atomic gases. •Many novel vortex structures have been studied. •A new stabilization mechanism for multiquantum vortices in spinor BECs. -- Abstract: We investigate the vortex states generated by the gauge-potential-induced rotation in spin-1 Bose–Einstein condensates with spin–orbit coupling. An external magnetic field coupling with spin equivalently imprints a non-zero gauge angular momentum, which induces an equivalent canonical angular momentum in the opposite direction, accompanied by the generation of quantized vortices. The competition between interatomic interactions, spin–orbit coupling and magnetic field leads to a variety of vortex structures. In the weakly interatomic interacting regime, as the increase of SO coupling strength, the condensate with a weak magnetic field gradient experiences the transition from polar-core vortex to Mermin–Ho vortex then to vortex cluster , and the three-vortex structures are found in the vortex cluster. As the SO coupling increases further, the condensate presents symmetrical density domains separated by radial vortex arrays. With the increase of magnetic field gradient, the number of density domains increases, and the condensate eventually turns into a giant vortex. In the relatively strong interatomic interacting regime, vortex sheets are formed when the magnetic field gradient is weak, and the increasing of magnetic field gradient makes the vortex arrangement orderly. Compared with the cases of weak interatomic interacting regime, density domain structures are broken because of the strong interatomic interactions, and the vortices are arranged in coaxial annular arrays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗