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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

On the symmetric form of systems of conservation laws with entropy

The present investigation has the objective to review the general structure of system of conservation laws with entropy, giving particular attention to a presentation of symmetric formulations of the equations of gas dynamics. Systems of hyperbolic conservation laws are considered, taking into account the case in which a system of equations is symmetric hyperbolic, questions of symmetrization, and entropy functions. The Euler equations for a polytropic gas in conservation form are considered. The symmetric form retains the conservation properties of the equations. Weak solutions remain, therefore, unchanged. Of particular computational interest is the possibility of using the symmetric form.

Harten, A.↗
DOE OSTI2024

Dynamic Shaping of Grid Response of Multi-Machine Multi-Inverter Systems Through Grid-Forming IBRs

We consider the problem of controlling the frequency response of weakly-coupled multi-machine multi-inverter low-inertia power systems via grid-forming inverter-based resources (IBRs). In contrast to existing methods, our approach relies on dividing the larger system into multiple strongly-coupled subsystems, without ignoring either the underlying network or approximating the subsystem response as an aggregate harmonic mean model. Rather, through a structured clustering and recursive dynamic shaping approach, the frequency response of the overall system to load perturbations is shaped appropriately. We demonstrate the proposed approach for a three-node triangular configuration and a small-scale radial network. Furthermore, previous synchronization analysis for heterogeneous systems requires the machines to satisfy certain proportionality property. In our approach, the effective transfer functions for each cluster can be tuned by the IBRs to satisfy such property, enabling us to apply the shaping control to systems with a wider range of heterogeneous machines.

frequency-shaping control↗
DOE OSTI2024

Dynamic Shaping of Grid Response of Multi-Machine Multi-Inverter Systems Through Grid-Forming IBRs: Preprint

We consider the problem of controlling the frequency response of weakly-coupled multi-machine multi-inverter low-inertia power systems via grid-forming inverter-based resources (IBRs). In contrast to existing methods, our approach relies on dividing the larger system into multiple strongly-coupled subsystems, without ignoring either the underlying network or approximating the subsystem response as an aggregate harmonic mean model. Rather, through a structured clustering and recursive dynamic shaping approach, the frequency response of the overall system to load perturbations is shaped appropriately. We demonstrate the proposed approach for a three-node triangular configuration and a small-scale radial network. Furthermore, for small-scale radial microgrids, we demonstrate the ability of IBRs to tune the effective transfer functions of synchronous machines. This enables us to relax the uniform turbine time-constant assumptions and widen the scope of existing synchronization results for proportionally heterogeneous machines.

frequency-shaping control↗
DOE OSTI2024

Effect of Molecular Conformation on Intermolecular Interactions and Photovoltaic Performances of Giant Molecule Acceptors

The molecular conformation of giant molecule acceptors (GMAs) plays a significant role in regulating the intermolecular interactions and their photovoltaic performances in organic solar cells (OSCs). For the linear GMA GT‐l, the stronger homo‐molecular interaction causes its aggregation being weakly affected by the donor, thus forming an ordered molecular stacking and proper phase separation in its blend film. The star‐shaped GMA GT‐s‐based blend film shows a dominant hetero‐molecular interaction that suppresses the aggregation of the donor and acceptor, resulting in smaller phase separation and more uniform vertical phase distribution. While for another star‐shaped GMA GTs, the weakest hetero‐molecular interaction causes its blend film to form larger phase separation. Therefore, the GT‐l based OSC with PM6 as donor shows the highest charge mobilities, the fastest charge transfer (CT) process, reduced energy loss and less charge recombination, contributing to a higher power conversion efficiency (PCE) of 19.03%. Comparatively, the PCEs of the OSCs based on GTs and GT‐s are 18.05% and 17.58% respectively. Notably, all the three GMAs based OSCs show excellent thermal stability and long‐term storage stability. This study provides a facile strategy by tuning the linking unit and its connecting mode for designing highly efficient and stable organic photovoltaic materials.

Chemistry↗
DOE OSTI2025

New Phosphoranylideneketenes and Phosphoranylidenethioketenes‐Synthesis, Structure, Spectroscopy, and Lewis Base Properties

Posphoranylideneketene Ph 3 PCCO and its sulfur analogue, Ph 3 PCCS, are cumulated ylides that exhibit diverse reactivity and distinct structural features. Herein, we present the first systematic study of substituent effects on the structures and bonding of a series of aryl- and alkyl-substituted phosphoranylideneketenes, R 3 PCCO [R = Et, cyclohexyl, NMe 2 , 4-Me 2 N-C 6 H 4 , 4-MeO-C 6 H 4 , 4-CF 3 -C 6 H 4 , 3,5-(CF 3 ) 2 -C 6 H 3 ], prepared from the corresponding phosphonium salts, [R 3 PCH 2 COOEt]X (X = Br, I) and two equivalents of Na[N(SiMe 3 ) 2 ]. Multinuclear NMR and IR spectroscopy, supported by single-crystal X-ray diffraction, revealed that the bond strength within the central P═C═C═O fragment increases with the electron-deficiency of the aryl substituents at phosphorus. The corresponding phosphoranylidenethioketenes, R 3 PCCS (R = Et, cyclohexyl, NMe 2 , 4-Me 2 N-C 6 H 4 , 4-MeO-C 6 H 4 , 4-CF 3 -C 6 H 4 ), were obtained by reactions of R 3 PCCO with CS 2 . Here, the rate of conversion of R 3 PCCO into R 3 PCCS decreases with increasing electron deficiency at phosphorus. Both R 3 PCCO and R 3 PCCS act as relatively weak ambidentate Lewis donors, yet they form stable acid-base adducts with strong Lewis acids such as B(C 6 F 5 ) 3 and Al(C 6 F 5 ) 3 .

Lewis acid-base adduct↗
DOE OSTI2024

Anion–Cation–Anion Ion Triplet Characterization by Computation and Photoelectron Spectroscopy

Ion triplets of the chloride salts of two commonly used weakly coordinating cations are reported (i.e., Cl – ·NMe 4 + Cl – (1 – ) and Cl – ·PPh 4 + Cl – (2 – )). Negative ion photoelectron spectra at 20 K afford vertical and adiabatic detachment energies of 5.18 and 5.00 eV (1 – ) and 5.03 and 4.70 eV (2 – ), respectively. These results are well reproduced by coupled cluster calculations with single, double, and perturbative triple excitations (CCSD(T)) whereas M06-2X is systematically too small by ~0.3 eV (i.e., 7 kcal mol –1 ). The structures of both 1 – and 2 – have five or six C–H···Cl – interactions that stabilize these cluster anions by 32 (1 – ) and 27 (2 – ) kcal mol –1 as given by their chloride dissociation enthalpies. In conclusion, these values drop to 7.4 and 3.8 kcal mol –1 in dichloromethane based up conductor-like polarizable continuum model calculations and suggest that X – ·M + X – ion triplets with a weakly coordinating cation maybe the reactive form of salts under some conditions.

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

Optimizing semi-hydrogenation of unsaturated hydrocarbons by electrolyte engineering approach

Electrochemical hydrogenation of unsaturated hydrocarbons, when powered by renewables, represents a unique opportunity to substitute current energy-intensive synthetic routes. Modulation of adsorption energies of the organic substrate and key intermediates of the reaction is critical for fine tuning of the yield, selectivity and kinetics of the reaction. Interestingly, mounting evidence exists regarding the role of electrolyte composition in the outcome of semi-hydrogenation reactions. Nevertheless, electrolyte optimization is a complex task, owing to its hybrid nature. Indeed, it is composed of water serving as a proton source, an organic solvent necessary to dissolve the organic substrate and a conducting salt. Herein, we demonstrate that varying conducting salt and organic solvent has a dramatic impact on the outcomes of semi-hydrogenation of alkynes. By varying salt and water concentrations, we demonstrate that water does not serve as a proton source, and instead addition of an acid is necessary. While increasing the acid concentration increases the yield of the reaction, at too large concentrations the hydrogen evolution reaction becomes predominant. Furthermore, by combining electrochemical measurements with spectroscopic techniques including Fourier transform infrared (FTIR) spectroscopy and small angle X-ray spectroscopy (SAXS), we demonstrate that the electrolyte solvation structure dramatically impacts the yield of the reaction. Organic solvents weakly interacting with water, including acetonitrile, form aqueous nanoheterogeneities that prevent the organic substrate from accessing the catalyst interface and thus lead to limited yields. Instead, solvents such as dimethylformamide form homogeneous mixtures with which all reactants can access the interface, leading to yields greater than 80% for optimized compositions.

Zhang, Rongyu↗
DOE OSTI2024

The 650 °C Tensile Deformation of Graded IN718-René41 Superalloy Fabricated by Laser Blown-Powder Directed Energy Deposition

The microstructure and 650 °C tensile properties of a compositionally graded IN718-René41 (718-R41) superalloy fabricated by laser blown-powder directed energy deposition (DED-LB/M) are investigated to understand structure–property relationships and baseline tensile properties. Digital Image Correlation (DIC), in situ neutron diffraction, and conventional characterization techniques are performed to study the as-built and heat-treated states. The applied heat treatment generates static recrystallization and equiaxed grains in 718-rich compositions, while R41-rich compositions remain partially or un-recrystallized possibly influenced by a higher MC carbide fraction (>0.5%). The yield strengths of the 718 and R41 sections in the heat-treated state are comparable to wrought forms but the graded compositions show weakness due to unoptimized heat treatment. Diffraction elastic constants first decrease and then increase along the 718-R41 composition gradient, while a small difference is observed between the as-built and heat-treated states and γ, γ′ phases. Overall, the compositionally graded region shows a smooth transition in the elastic properties. Grain-level load transfer from the (220) to (200) grains shows compositional dependence, and qualitatively agrees with DIC-measured macroscopic yield strength. Within the (200) grains, the γ/γ′ phases deform elastically until the γ phase yields and afterwards, the γ′ phase takes load from the γ phase.

Huang, Shenyan (ORCID:0000000196528114)↗
NASA NTRS1981

Possible terrestrial analogs of Valhalla and other ripple-ring basins

The most remarkable feature on Callisto is Valhalla, a 3000 km wide structure comprised of dozens of concentric ridges and scarps surrounding a central smooth zone. Conventionally, Valhalla is interpreted as a multi-ring impact basin (similar to those on the terrestrial planets) whose morphology has been strongly effected by a thin and weak icy lithosphere in which it formed. Alternatively, Valhalla may have been formed by some non-impact related processes. In particular, ice cauldrons formed in Iceland by subsidence of glacier ice into voids created by geothermal melting are grossly similar to Valhalla in that both formed in ice and have multiple rings. Theoretical support for a similar subsidence mode of origin for Valhalla is provided by models of the thermal evolution of ice-silicate planets that result in diapiric sinking of lithospheric material into a water mantle (e.g., Paramentier and Head, 1979).

Wood, C. A.↗
NASA NTRS1988

A theoretical framework for convergence and continuous dependence of estimates in inverse problems for distributed parameter systems

Numerical techniques for parameter identification in distributed-parameter systems are developed analytically. A general convergence and stability framework (for continuous dependence on observations) is derived for first-order systems on the basis of (1) a weak formulation in terms of sesquilinear forms and (2) the resolvent convergence form of the Trotter-Kato approximation. The extension of this framework to second-order systems is considered.

Banks, H. T.↗
NASA NTRS1994

Ultraluminous starbursts in major mergers

We use numerical simulation to investigate the triggering of starbursts in merging disk galaxies. The properties of the merger-driven starbursts are sensitive to the structure of the progenitor galaxies; specifically, to the amount of material in a dense central bulge. Galaxies without bulges develop bars shortly after their first close passage, driving significant gas inflow and subsequent starbursts in the centers of the galaxies. These starbursts significantly deplete the star-forming gas, so that only relatively weak starbursts arise during the final merger. By contrast, models of galaxies with central bulges show that a bulge acts to stabilize the galaxies against inflow and starbursts until the galaxies actually merge. At this time, strong dissipation leads to the formation of a massive central gas mass and an ensuing star-formation rate two orders of magnitude greater than that in our isolated disk models. These starbursts are very short in duration, typically approximately 50 Myr, suggesting that the rarity of ultraluminous infrared galaxies is a result of their being in a very short evolutionary phase, rather than special and rare formation conditions. The fact that these mergers display many of the properties of ultraluminous infrared galaxies--tidal features, double nuclei, massive compact gas concentrations, and extreme levels of starburst activity--suggets that merger-driven starbursts can explain the emission from many ultraluminous infrared galaxies without an active nucleus.

Mihos, J. Christopher↗
NASA NTRS2000

Preparation of Ion Exchange Films for Solid-Phase Spectrophotometry and Solid-Phase Fluorometry

Atomic spectroscopy has dominated the field of trace inorganic analysis because of its high sensitivity and selectivity. The advantages gained by the atomic spectroscopies come with the disadvantage of expensive and often complicated instrumentation. Solid-phase spectroscopy, in which the analyte is preconcentrated on a solid medium followed by conventional spectrophotometry or fluorometry, requires less expensive instrumentation and has considerable sensitivity and selectivity. The sensitivity gains come from preconcentration and the use of chromophore (or fluorophore) developers and the selectivity is achieved by use of ion exchange conditions that favor the analyte in combination with speciative chromophores. Little work has been done to optimize the ion exchange medium (IEM) associated with these techniques. In this report we present a method for making ion exchange polymer films, which considerably simplify the solid-phase spectroscopic techniques. The polymer consists of formaldehyde-crosslinked polyvinyl alcohol with polyacrylic acid entrapped therein. The films are a carboxylate weak cation exchanger in the calcium form. They are mechanically sturdy and optically transparent in the ultraviolet and visible portion of the spectrum, which makes them suitable for spectrophotometry and fluorometry.

Hill, Carol M.↗
NASA NTRS2002

Mechanisms for the Dissipation of Alfven Waves in Near-Earth Space Plasma

Alfven waves are a major mechanism for the transport of electromagnetic energy from the distant part of the magnetosphere to the near-Earth space. This is especially true for the auroral and polar regions of the Earth. However, the mechanisms for their dissipation have remained illusive. One of the mechanisms is the formation of double layers when the current associated with Alfven waves in the inertial regime interact with density cavities, which either are generated nonlinearly by the waves themselves or are a part of the ambient plasma turbulence. Depending on the strength of the cavities, weak and strong double layers could form. Such double layers are transient; their lifetimes depend on that of the cavities. Thus they impulsively accelerate ions and electrons. Another mechanism is the resonant absorption of broadband Alfven- wave noise by the ions at the ion cyclotron frequencies. But this resonant absorption may not be possible for the very low frequency waves, and it may be more suited for electromagnetic ion cyclotron waves. A third mechanism is the excitation of secondary waves by the drifts of electrons and ions in the Alfven wave fields. It is found that under suitable conditions, the relative drifts between different ion species and/or between electrons and ions are large enough to drive lower hybrid waves, which could cause transverse accelerations of ions and parallel accelerations of electrons. This mechanism is being further studied by means of kinetic simulations using 2.5- and 3-D particle-in-cell codes. The ongoing modeling efforts on space weather require quantitative estimates of energy inputs of various kinds, including the electromagnetic energy. Our studies described here contribute to the methods of determining the estimates of the input from ubiquitous Alfven waves.

Singh, Nagendra↗
NASA NTRS2004

Discovery of Extremely Embedded X-ray Sources in the R Coronae Australis Star Forming Core

We detected three extremely embedded X-ray sources in the R Corona Australis (R CrA) star forming core, IRS 7 region. Two weak X-ray sources are associated with the VLA centimeter radio sources 10E & W, whereas the third brightest source detected in the two XMM-Newton observations on March 2003 has no counterpart at any wavelengths. The large K-band upper-limit (19.4m) measured with the University of Hawaii 88-inch Telescope and strong absorption derived in X-rays (N(sub H) approx. 2.8 x 10(exp 23)/sq cm equivalent to A(sub v) approx. 180 m) indicate that the source is younger than typical Class I protostars, i.e. a Class 0 protostar or an intermittent phase between Class 0 and Class I protostars. The X-ray luminosity was less than one thirtieth (log L(sub x) less than or approx. equals 29.3 ergs/s) in the former Chandra observation in October 2000, which suggests that the X-ray activity, probably generated by magnetic activity, is triggered by an intermittent mass accretion episode such as FU Ori type outbursts. Because the source was detected at high significance in the XMM-Newton observations (approx. 2,000 cnts), X-ray properties of such young protostars can be well investigated for the first time. The light curves were constant in the 1st observation and increased linearly by a factor of two during 30 ksec in the 2nd observation. Both spectra showed iron K lines originated in hot thin-thermal plasma and fluorescence by cold gas. They can be reproduced by an absorbed thin-thermal plasma model with a Gaussian component at 6.4 keV (kT approx. 3-4 keV, L(sub x) approx. 7-20 x 10(exp 30) ergs/s). The rising timescale of the light curves in the 2nd observation was too slow for magnetically generated X-ray flares, whereas large equivalent width of the fluorescence iron K line in the 1st observation (approx. 810 eV) requires strong partial covering of the X-ray source. These results suggest that a confined hot (perhaps accretion) spot on the protostellar core was behind the star in the 1st observation and just appeared in the 2nd observation due to the core rotation with period of greater than or approx. 22.8 days, which is much slower than the break-up velocity previously assumed for young protostars. This means that the source had quiescent X-ray activity during the observations with an order of magnitude stronger level than Class I (older) protostars. We also consider whether the X-ray source associated with 10E could be shock heated plasma by a collision of a jet emanating from the tentative Class 0 object.

Hamaguchi, Ken-Ji↗
NASA NTRS2019

Toward Ultralight High Strength Structural Materials via Collapsed Carbon Nanotube Bonding

The growing commercial availability of carbon nanotube (CNT) macro-assemblies such as sheet and yarn is making their use in structural composite components increasingly feasible. However, the mechanical properties of these materials continue to trail those of state-of-the-art carbon fiber composites due to relatively weak inter-tube load transfer. Forming covalent links between adjacent CNTs promises to mitigate this problem, but it has proven difficult in practice to introduce them chemically within densified and aligned CNT materials due to their low permeability. To avoid this limitation, this work explores the combination of pulsed electrical current, temperature, and pressure to introduce inter-CNT bonds. Reactive molecular dynamics simulations identify the most probable locations, configurations, and conditions for inter-nanotube bonds to form. This process is shown to introduce covalent linkages within the CNT material that manifest as improved macroscale mechanical properties. The magnitude of this effect increases with increasing levels of prealignment of the CNT material, promising a new synthesis pathway to ultralight structural materials with specific strengths and stiffnesses exceeding 1 and 100 GPa/(g/cu.cm), respectively.

Jensen, Benjamin D.↗
DOE OSTI2024

Tensile Deformation of DED Graded IN718-René41 Superalloy at 650°C by in-situ Neutron Diffraction and Digital Image Correlation

A compositionally graded material comprised IN718 (718, γ'/γ" strengthened superalloy) and René41 (R41, a medium γ' strengthened superalloy) was fabricated using laser blown-powder directed energy deposition (DED/LB-M). Hot gas path components that require high and low temperature capabilities at different locations may benefit from such graded superalloy, potentially eliminating the use of welded or mechanically joined components and reducing cost. In the present work, microstructure and 650°C tensile behavior of 718-R41 graded superalloy in as-built and heat-treated states are investigated by Digital Image Correlation (DIC), in-situ neutron diffraction, coupled with conventional characterization techniques. The applied heat treatment generates static recrystallization and equiaxed grains in 718 rich compositions, while R41 rich compositions remain partially or un-recrystallized. Yield strengths of 718 and R41 sections in heat-treated state are comparable to wrought forms but the graded compositions show weakness. From neutron experiment, diffraction elastic constants and single crystal elastic constants are calculated, which show small difference between the as-built and heat-treated states and between the γ and γ' phases. Grain-level load transfer from the (220) grains to (200) grains is found to be composition dependent, and qualitatively agrees with DIC measured macroscopic yield strength. Within the (200) grains, the γ/γ' phases deform elastically until the γ phase yields and afterwards the γ' phase takes load from γ phase.

digital image correlation↗
DOE OSTI2024

Synergistic Anion and Solvent-Derived Interphases Enable Lithium-Ion Batteries under Extreme Conditions

Lithium-ion batteries (LIBs) face increasingly stringent demands as their application expands into new areas, including extreme temperatures and fast charging. To meet these demands, the electrolyte should enable fast lithium-ion transport and form stable interphases on electrodes simultaneously. In practice, however, improving one aspect often compromises another. For instance, the trend toward electrolytes forming anion-derived interphases typically reduces transport efficiency due to weak-solvating solvents. Here, we propose that instead of relying on anions to form the interphase, leveraging both solvents and anions to form interphases can potentially lead to a balancing point between robust interphase formation and effective ion transport. Guided by this design principle, 2,2-difluoroethyl ethyl carbonate (DFDEC) was identified as the promising solvent. With the new electrolyte using DFDEC as the major solvent and lithium bis(fluorosulfonyl) imide (LiFSI) as the salt, graphite||LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) full cells are capable of fast charging and demonstrate long-term cycling stability with a cutoff voltage of 4.5 V. Notably, the battery shows a capacity retention of 84.3% after 500 cycles with an average Coulombic efficiency (CE) as high as 99.93%. This new electrolyte also enables stable battery cycling across a wide temperature range (-20 to 60 °C), with excellent capacity retention.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗