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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 OSTI2024

Cost-efficient finite-volume high-order schemes for compressible magnetohydrodynamics

We present an efficient dimension-by-dimension finite-volume method which solves the adiabatic magnetohydrodynamics equations at high discretization order, using the constrained-transport approach on Cartesian grids. Results are presented up to tenth order of accuracy. The algorithmic architecture of this method is very close to that of commonly employed second-order schemes: it requires only one reconstructed value per face for each computational cell, independently of the scheme's order. This property is highly beneficial for the numerical efficiency. It results from reusing the required values already available in neighboring grid cells, in contrast to standard algorithms that require a number of reconstructions and evaluations which increases with the scheme's order of accuracy. At a given resolution, these high-order schemes present significantly less numerical dissipation than commonly employed lower-order approaches. Thus, results of comparable accuracy are achievable at a substantially coarser resolution, yielding overall performance gains. We also present a way to include physical dissipative terms: viscosity, magnetic diffusivity and cooling functions, respecting the finite-volume and constrained-transport frameworks. Benefits of this method are shown through applications in turbulent flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Radiation induced athermal diffusivity in uranium mononitride

Uranium mononitride (UN) is one of the ceramic nuclear fuel alternatives to oxide fuel considered for light water reactors and advanced reactor designs. Properties like self- and fission gas diffusivity need to be better understood, given that they influence key fuel performance phenomena such as fission gas swelling and release. In particular, the radiation induced athermal (D 3 ) diffusivity remains challenging to accurately predict and has only been sparsely characterized in UN, despite its importance as it likely governs diffusion at the low temperatures this high-thermal-conductivity fuel form may operate. Molecular Dynamics simulations are used to estimate the mean square displacement induced by a primary knock-on atom (PKA) with a given kinetic energy. These results are combined with the PKA energy distributions obtained from binary collision approximation calculations to obtain the displacement due to a particular fission fragment. Finally, this is combined with experimental fission fragment yields to determine the displacement due to an average fission event and, thus, express the athermal diffusivity as a function of the fission rate density. These results are in excellent agreement with available experimental data. In conclusion, a particular importance is given to the understanding and the quantification of the variability of these results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Theoretical Prediction and Interpretation of 237 Np Mössbauer Isomer Shifts

Different theoretical approaches for the calculation of 237 Np Mössbauer isomer shifts are investigated. The traditional contact density route is compared to a previously proposed alternative approach that uses energy derivatives with respect to the nuclear radius. Both approaches yield similar results as long as suitable basis sets augmented with large exponents and relativistic methods are used. Density functional theory (DFT) calculations do not show a strong dependency of the 237 Np isomer shift on the chosen functional. Wavefunction calculations show that dynamic electron correlation can be important when covalent bonding influences the isomer shift. Effects from spin–orbit coupling are small. The isomer shifts of ionic solids and Np(III) organometallic complexes are largely governed by the oxidation state of Np. Isomer shifts of organometallic Np(IV) complexes are strongly affected by donation bonding. Furthermore, detailed analysis of the wavefunction results with different active spaces demonstrates that correlation among the outer core Np and occupied ligand frontier orbitals contributes significantly to isomer shifts of Np(IV) compounds.

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

Impact of Stabilizing Cations on Lithium Intercalation in Tunneled Manganese Oxide Cathodes

Stabilizing cations such as K + , Ba 2+ , and Ag + are known to provide charge neutrality and enhance structural stability in low-cost tunneled manganese dioxide (MnO 2 ) cathodes for Li ion batteries. However, a fundamental understanding of the role of these cations in the electrochemical performance of tunneled MnO 2 cathodes remains unclear, especially at low stabilizing cation concentrations. Here, we employ density functional theory (DFT + U) calculations to reveal the impact of stabilizing potassium cation (K + ) concentration on the structural stability, electronic properties, and kinetics of lithium transport in 2 x 2 tunneled manganese oxide (α-K y Mn 8 O 16 , at y = 0, 1, and 2) battery cathodes during lithium intercalation. Specifically, we provide insights into the effect of K + ions on several critical factors governing the electrochemical storage performance of tunneled MnO2 cathodes, including (a) energetically favorable Li+ host sites, (ii) Li + and electron transport capabilities, (iii) optimal intercalation pathways, crystal distortion, microstructural stability, and tunneled-to-layer phase transformation as a function of lithium content, and (iv) cell output voltage profile. Interestingly, we find that low K + concentrations (y ≤ 1) yield partially cation-deficient tunnels in the MnO 2 cathode. Such unique tunnel structures in the cathode enable (a) low kinetic barriers for Li transport, (b) excellent thermodynamic stability of the tunneled structure even at a high Li + loading (up to ~ 0.625 Li/Mn), and (c) good electronic conductivity facilitated by Jahn-Teller distortions; all of which are critical for achieving high capacity batteries with enhanced rate capability. Additionally, these results provide perspectives to design low-cost transition metal oxide cathodes for high-performance Li-ion batteries with excellent cycle life.

25 ENERGY STORAGE↗
DOE OSTI2026

Structure and Flow-Viscosity of Filled-Polymer-Based 3D Printing Ink: Exploration through Coarse-Grained Molecular Dynamics

The addition of nanofiller particles to a polymer matrix has long been known to enhance or modify the composite’s mechanical and rheological properties. However, quantitatively capturing such changes with molecular level simulations remains computationally challenging. Toward that goal, we performed coarse-grained molecular dynamics of a nanocomposite system at a fixed (25 vol %) filler loading under nonspecific, weak polymer–filler interactions representative of a broad class of technologically important materials. We report several interesting results, including: (1) the equilibrium chain-configuration remains Gaussian-like as in an unfilled melt; (2) smaller filler particles display a stronger tendency to cluster; (3) larger fillers act as plasticizers by reducing the entanglement density and accelerating the chain mobility; and (4) fillers enhance the tensile response modulus, with the effect being stronger for larger particles. We also simulate cluster breakup, yielding, and elongational flow under an applied time-linear tensile strain and study the flow viscosity as a function of filler-size and chain-length.

Materials science↗
DOE OSTI2026

Fe- and Ru-H-Mordenites for Polyethylene Upcycling: Insights from Thermo-Catalytic Pyrolysis and DFT Studies

Catalytic pyrolysis of polyethylene (PE) was performed using Fe- and Ru-impregnated H-mordenite (HM) catalysts to produce lighter hydrocarbons. Catalyst surface areas were analyzed by N 2 adsorption−desorption and acidity by NH 3 - TPD studies. Reducibility of metal from H 2 -TPR, experiments indicate multiple oxidation states of Fe due to higher H 2 consumption. The catalyst activity studies monitored by GC− MS analysis highlight the importance of temperature and PE: catalyst ratio in optimizing hydrocarbon selectivity to C 1 −C 4 alkanes and C 2 −C 5 olefins. Studies with polymer-to-catalyst ratios of 1:1 and 1:2 at higher temperature increased PE conversion with stronger acid sites favoring conversion and moderate acid sites improving selectivity toward lighter olefins. While propane dominated at lower temperatures, propene was the main product at 500 °C. Both catalysts exhibited overall similar conversion, while Ru-HM yielded >40% propene selectivity compared to <40% for Fe-HM. Ethylene selectivity exceeded 10% in both cases. Density functional theory simulations using a C 4 surrogate on Ru-HM confirmed that late-stage cracking dominates dehydrogenation, validating the proposed reaction mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Avalanching strain dynamics during the hydriding phase transformation in individual palladium nanoparticles

Phase transitions in reactive environments are crucially important in energy and information storage, catalysis and sensors. Nanostructuring active particles can yield faster charging/ discharging kinetics, increased lifespan and record catalytic activities. However, establishing the causal link between structure and function is challenging for nanoparticles, as ensemble measurements convolve intrinsic single-particle properties with sample diversity. Here we study the hydriding phase transformation in individual palladium nanocubes in situ using coherent X-ray diffractive imaging. The phase transformation dynamics, which involve the nucleation and propagation of a hydrogen-rich region, are dependent on absolute time (aging) and involve intermittent dynamics (avalanching). A hydrogen-rich surface layer dominates the crystal strain in the hydrogen-poor phase, while strain inversion occurs at the cube corners in the hydrogen-rich phase. A three-dimensional phase-field model is used to interpret the experimental results. In conclusion, our experimental and theoretical approach provides a general framework for designing and optimizing phase transformations for single nanocrystals in reactive environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Compositional and temporal division of labor modulates mixed sugar fermentation by an engineered yeast consortium

Abstract Synthetic microbial communities have emerged as an attractive route for chemical bioprocessing. They are argued to be superior to single strains through microbial division of labor (DOL), but the exact mechanism by which DOL confers advantages remains unclear. Here, we utilize a synthetic Saccharomyces cerevisiae consortium along with mathematical modeling to achieve tunable mixed sugar fermentation to overcome the limitations of single-strain fermentation. The consortium involves two strains with each specializing in glucose or xylose utilization for ethanol production. By controlling initial community composition, DOL allows fine tuning of fermentation dynamics and product generation. By altering inoculation delay, DOL provides additional programmability to parallelly regulate fermentation characteristics and product yield. Mathematical models capture observed experimental findings and further offer guidance for subsequent fermentation optimization. This study demonstrates the functional potential of DOL in bioprocessing and provides insight into the rational design of engineered ecosystems for various applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Femtosecond laser-induced size reduction of carbon nanodots in solution: Effect of laser fluence, spot size, and irradiation time

Photoluminescent carbon nanodots (C-dots) with size tunability and uniformity were fabricated in polyethylene glycol (PEG{sub 200N}) solution using femtosecond laser ablation method. The size distributions and photoluminescence (PL) properties of C-dots are well controlled by adjusting the combined parameters of laser fluence, spot size, and irradiation time. The size reduction efficiency of the C-dots progressively increases with decreasing laser fluence and spot size. The optimal PL spectra are red-shifted and the quantum yields decrease with the increase in C-dots size, which could be attributed to the more complex surface functional groups attached on C-dots induced at higher laser fluence and larger spot size. Moreover, an increase in irradiation time leads to a decrease in size of C-dots, but long-time irradiation will result in the generation of complex functional groups on C-dots, subsequently the PL spectra are red-shifted.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Dissociative electron attachment to the gas-phase nucleobase hypoxanthine

We present high-resolution measurements of the dissociative electron attachment (DEA) to isolated gas-phase hypoxanthine (C{sub 5}H{sub 4}N{sub 4}O, Hyp), a tRNA purine base. The anion mass spectra and individual ion efficiency curves from Hyp were measured as a function of electron energy below 9 eV. The mass spectra at 1 and 6 eV exhibit the highest anion yields, indicating possible common precursor ions that decay into the detectable anionic fragments. The (Hyp − H) anion (C{sub 5}H{sub 3}N{sub 4}O{sup −}) exhibits a sharp resonant peak at 1 eV, which we tentatively assign to a dipole-bound state of the keto-N1H,N9H tautomer in which dehydrogenation occurs at either the N1 or N9 position based upon our quantum chemical computations (B3LYP/6-311+G(d,p) and U(MP2-aug-cc-pVDZ+)) and prior studies with adenine. This closed-shell dehydrogenated anion is the dominant fragment formed upon electron attachment, as with other nucleobases. Seven other anions were also observed including (Hyp − NH){sup −}, C{sub 4}H{sub 3}N{sub 4}{sup −}/C{sub 4}HN{sub 3}O{sup −}, C{sub 4}H{sub 2}N{sub 3}{sup −}, C{sub 3}NO{sup −}/HC(HCN)CN{sup −}, OCN{sup −}, CN{sup −}, and O{sup −}. Most of these anions exhibit broad but weak resonances between 4 and 8 eV similar to many analogous anions from adenine. The DEA to Hyp involves significant fragmentation, which is relevant to understanding radiation damage of biomolecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

Range-separated hybrid functionals whose range-separation parameter γ has been nonempirically tuned to a particular molecule have been shown to yield frontier orbital energies and other properties in very good agreement with experiments. Yet, many cases, such as organic optoelectronic devices, require the description of molecules embedded in an environment. This can be done by combining the γ-tuning procedure with polarizable continuum models in general and the very versatile conductor-like screening model in particular. There are at least two different ways of performing this combination. The partially vertical γ-tuning employs equilibrium solvation throughout. The strictly vertical γ-tuning, on the other hand, employs nonequilibrium solvation to obtain ionization energies. Here, we compare ground-state and excited-state properties of several different molecules relevant to organic optoelectronics that were obtained using both of the two different tuning procedures. While there are significant differences in the ground-state properties, we see virtually no difference in the excited-state properties. Given these conclusions, we find that both tuning procedures have to be used in conjunction for the correct description of both ground-state and excited-state properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Evidence for electron energization accompanying spontaneous formation of ion acceleration regions in expanding plasmas

We report experiments conducted in an expanding argon plasma generated in the inductive mode of a helicon source in the Hot hELIcon eXperiment–Large Experiment on Instabilities and Anisotropies facility. As the neutral gas pressure increases, the supersonic ion acceleration weakens. Increasing neutral pressure also alters the radial profile of electron temperature, density, and plasma potential upstream of the plasma expansion region. Langmuir probe measurements of the electron energy probability function (EEPF) show that heating of electrons at the plasma edge by RF fields diminishes with increasing gas pressure, yielding a plasma with a centrally peaked electron temperature, and flat potential profiles at higher neutral pressures. For neutral pressures at which ion acceleration regions develop in the expanding plasma plume, EEPFs reveal electrons with two temperature components.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The early chemical enrichment histories of two Sculptor group dwarf galaxies as revealed by RR lyrae variables

We present the results of our analysis of the RR Lyrae (RRL) variable stars detected in two transition-type dwarf galaxies (dTrans), ESO294-G010 and ESO410-G005 in the Sculptor group, which is known to be one of the closest neighboring galaxy groups to our Local Group. Using deep archival images from the Advanced Camera for Surveys on board the Hubble Space Telescope, we have identified a sample of RRL candidates in both dTrans galaxies (219 RRab (RR0) and 13 RRc (RR1) variables in ESO294-G010; 225 RRab and 44 RRc stars in ESO410-G005). The metallicities of the individual RRab stars are calculated via the period-amplitude-[Fe/H] relation derived by Alcock et al. This yields mean metallicities of ([Fe/H]){sub ESO294} = –1.77 ± 0.03 and ([Fe/H]){sub ESO410} = –1.64 ± 0.03. The RRL metallicity distribution functions (MDFs) are investigated further via simple chemical evolution models; these reveal the relics of the early chemical enrichment processes for these two dTrans galaxies. In the case of both galaxies, the shapes of the RRL MDFs are well described by pre-enrichment models. This suggests two possible channels for the early chemical evolution for these Sculptor group dTrans galaxies: (1) the ancient stellar populations of our target dwarf galaxies might have formed from the star forming gas which was already enriched through 'prompt initial enrichment' or an 'initial nucleosynthetic spike' from the very first massive stars, or (2) this pre-enrichment state might have been achieved by the end products from more evolved systems of their nearest neighbor, NGC 55. We also study the environmental effects of the formation and evolution of our target dTrans galaxies by comparing their properties with those of 79 volume limited (D {sub ☉} < 2 Mpc) dwarf galaxy samples in terms of the luminosity-metallicity relation and the H I gas content. The presence of these RRL stars strongly supports the idea that although the Sculptor Group galaxies have a considerably different environment from the Local Group (e.g., no giant host galaxies, loosely bound and very low local density), they share a common epoch of early star formation with the dwarf satellite galaxies in the Local Group.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

FRONTIER FIELDS: HIGH-REDSHIFT PREDICTIONS AND EARLY RESULTS

The Frontier Fields program is obtaining deep Hubble and Spitzer Space Telescope images of new ''blank'' fields and nearby fields gravitationally lensed by massive galaxy clusters. The Hubble images of the lensed fields are revealing nJy sources (AB mag > 31), the faintest galaxies yet observed. The full program will transform our understanding of galaxy evolution in the first 600 million years (z > 9). Previous programs have yielded a dozen or so z > 9 candidates, including perhaps fewer than expected in the Ultra Deep Field and more than expected in shallower Hubble images. In this paper, we present high-redshift (z > 6) number count predictions for the Frontier Fields and candidates in three of the first Hubble images. We show the full Frontier Fields program may yield up to ∼70 z > 9 candidates (∼6 per field). We base this estimate on an extrapolation of luminosity functions observed between 4 < z < 8 and gravitational lensing models submitted by the community. However, in the first two deep infrared Hubble images obtained to date, we find z ∼ 8 candidates but no strong candidates at z > 9. We defer quantitative analysis of the z > 9 deficit (including detection completeness estimates) to future work including additional data. At these redshifts, cosmic variance (field-to-field variation) is expected to be significant (greater than ±50%) and include clustering of early galaxies formed in overdensities. The full Frontier Fields program will significantly mitigate this uncertainty by observing six independent sightlines each with a lensing cluster and nearby blank field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Life cycle of superfluid vortices and quantum turbulence in the unitary Fermi gas

The unitary Fermi gas (UFG) offers a unique opportunity to study quantum turbulence both experimentally and theoretically in a strongly interacting fermionic superfluid with the highest vortex line density of any known superfluid. It yields to accurate and controlled experiments and admits the only dynamical microscopic description via time-dependent density-functional theory, apart from dilute bosonic gases, of the crossing and reconnection of superfluid vortex lines conjectured by Feynman [R. P. Feynman, Prog. Low Temp. Phys. 1, 17 (1955)] to be at the origin of quantum turbulence in superfluids at zero temperature. We demonstrate how various vortex configurations can be generated by using well-established experimental techniques: laser stirring and phase imprinting. New imaging techniques demonstrated by Ku et al. [M. J. H. Ku et al., Phys. Rev. Lett. 113, 065301 (2014)] should be able to directly visualize these crossings and reconnections in greater detail than performed so far in liquid helium. Here, we demonstrate the critical role played by the geometry of the trap in the formation and dynamics of a vortex in the UFG and how laser stirring and phase imprint can be used to create vortex tangles with clear signatures of the onset of quantum turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Probing many-body interactions in monolayer transition-metal dichalcogenides

Many-body interactions in monolayer transition-metal dichalcogenides are strongly affected by their unique band structure. We study these interactions by measuring the energy shift of neutral excitons (bound electron-hole pairs) in gated WSe 2 and MoSe 2 . Surprisingly, while the blueshift of the neutral exciton X 0 in electron-doped samples can be more than 10 meV, the blueshift in hole-doped samples is nearly absent. Taking into account dynamical screening and local-field effects, we present a transparent and analytical model that elucidates the crucial role played by intervalley plasmons in electron-doped conditions. Here, the energy shift of X 0 as a function of charge density is computed showing agreement with experiment, where the renormalization of X 0 by intervalley plasmons yields a stronger blueshift in MoSe 2 than in WSe 2 due to differences in their band ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space

Neutron crystallography is a powerful technique for directly visualizing the locations of H atoms in biological macromolecules. This information has provided key new insights into enzyme mechanisms, ligand binding and hydration. However, despite the importance of this information, the application of neutron crystallography in biology has been limited by the relatively low flux of available neutron beams and the large incoherent neutron scattering from hydrogen, both of which contribute to weak diffraction data with relatively low signal-to-background ratios. A method has been developed to fit weak data based on three-dimensional profile fitting of Bragg peaks in reciprocal space by an Ikeda–Carpenter function with a bivariate Gaussian. When applied to data collected from three different proteins, three-dimensional profile fitting yields intensities with higher correlation coefficients (CC 1/2 ) at high resolutions, decreased R free factors, extended resolutions and improved nuclear density maps. Importantly, additional features are revealed in nuclear density maps that may provide additional scientific information. These results suggest that three-dimensional profile fitting will help to extend the capabilities of neutron macromolecular crystallography.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Increasing Rubisco as a simple means to enhance photosynthesis and productivity now without lowering nitrogen use efficiency

Summary Global demand for food may rise by 60% mid‐century. A central challenge is to meet this need using less land in a changing climate. Nearly all crop carbon is assimilated through Rubisco, which is catalytically slow, reactive with oxygen, and a major component of leaf nitrogen. Developing more efficient forms of Rubisco, or engineering CO 2 concentrating mechanisms into C 3 crops to competitively repress oxygenation, are major endeavors, which could hugely increase photosynthetic productivity (≥ 60%). New technologies are bringing this closer, but improvements remain in the discovery phase and have not been reduced to practice. A simpler shorter‐term strategy that could fill this time gap, but with smaller productivity increases (c. 10%) is to increase leaf Rubisco content. This has been demonstrated in initial field trials, improving the productivity of C 3 and C 4 crops. Combining three‐dimensional leaf canopies with metabolic models infers that a 20% increase in Rubisco increases canopy photosynthesis by 14% in sugarcane (C 4 ) and 9% in soybean (C 3 ). This is consistent with observed productivity increases in rice, maize, sorghum and sugarcane. Upregulation of Rubisco is calculated not to require more nitrogen per unit yield and although achieved transgenically to date, might be achieved using gene editing to produce transgene‐free gain of function mutations or using breeding.

Plant Sciences↗