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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Synergistic effect of hierarchical SnO2 nanorods/Fe2O3 hexahedrons with enhanced performance as lithium ion battery anodes

Highlights: • SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites were fabricated by a two-step hydrothermal method. • SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites show high capacity and excellent cycling stability. • The enhanced performances benefit from the synergistic effect of SnO{sub 2} and Fe{sub 2}O{sub 3}. • The reduced Fe nanoparticles facilitate the fully conversion reaction of SnO{sub 2}. - Abstract: Hierarchical SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites composed of SnO{sub 2} nanorods and Fe{sub 2}O{sub 3} hexahedrons are successfully prepared by a two-step hydrothermal method. The lithium ion batteries (LIBs) based on as-synthesized products are fabricated to investigate their electrochemical performance. As an anode material for LIBs, SnO{sub 2}-Fe{sub 2}O{sub 3} nanocomposites deliver a high capacity of 1022 mAh g{sup −1} at 100 mA g{sup −1} after 100 cycles. The cycling stability and rate performance of the nanocomposites are significantly improved. The enhanced performances benefit from the synergistic effect of SnO{sub 2} nanorods and Fe{sub 2}O{sub 3} hexahedrons. The iron (Fe) nanoparticles reduced from Fe{sub 2}O{sub 3} not only facilitate the conversion reaction of SnO{sub 2}, resulting in the high capacity, but also increase the conductivity of the material. In addition, SnO{sub 2} serves as a matrix to protect Fe{sub 2}O{sub 3} from agglomeration, and the hierarchical structure effectively buffers volume changes, thus enhancing the cycling life of LIBs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Hyperfine structure of the ground state in muonic-lithium ions

Small intervals of the hyperfine structure of the ground state in the muonic-lithium ions (μe{sub 3}{sup 6,7}Li){sup +} were calculated by perturbation theory in the fine-structure constant and in the electronto- muon mass ratio. Vacuum-polarization, recoil, and nuclear-structure effects and electron vertex corrections were taken into account. The values obtained for the small hyperfine-splitting intervals can be used in a comparison with future experimental data and in tests of quantum electrodynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Effects of Oxidation on Oxidation-Resistant Graphite

The Advanced Reactor Technology (ART) Graphite Research and Development Program is investigating doped nuclear graphite grades that exhibit oxidation resistance through the formation of protective oxides on the surface of the graphite material. In the unlikely event of an oxygen ingress accident, graphite components within the VHTR core region are anticipated to oxidize so long as the oxygen continues to enter the hot core region and the core temperatures remain above 400°C. For the most serious air-ingress accident which persists over several hours or days the continued oxidation can result in significant structural damage to the core. Reducing the oxidation rate of the graphite core material during any air-ingress accident would mitigate the structural effects and keep the core intact. Previous air oxidation testing of nuclear-grade graphite doped with varying levels of boron-carbide (B 4 C) at a nominal 739°C was conducted for a limited number of doped specimens demonstrating a dramatic reduction in oxidation rate for the boronated graphite grade. This report summarizes the conclusions from this small scoping study by determining the effects of oxidation on the mechanical strength resulting from oxidation of boronated and unboronated graphite to a 10% mass loss level. While the B 4 C additive did reduce mechanical strength loss during oxidation, adding B 4 C dopants to a level of 3.5% or more reduced the as-fabricated compressive strength nearly 50%. This effectively minimized any benefits realized from the protective film formed on the boronated grades. Future work to infuse different graphite grades with silicon- and boron-doped material as a post-machining conditioning step for nuclear components is discussed as a potential solution for these challenges in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Fuel Property Characterization and Prediction

The Fuel Property Characterization and Prediction effect with the Co-Optimization of Fuels and Engines (Co-Optima) initiative is focused on the measurement or prediction of key fuel properties. Efforts under the Vehicle Technologies Office (VTO) have focused on understanding how fuel evaporation phenomena can impact auto-ignition, mixing, and pollutant formation by studying the most important azeotropic interactions between alcohols and gasoline components utilizing a novel Differential Scanning Calorimetry/Thermogravimetric Analysis instrument coupled to a Mass Spectrometer (DSC/TGA/MS). In another effort, Nuclear Magnetic Resonance (NMR) measurements were utilized to understand how oxygenate clusters and networks contribute to vapor pressure effects. This is critical for predicting fuel droplet evaporation and effects on combustion. A method was developed on the Advanced Fuel Ignition Delay Analyzer (AFIDA) to rapidly measure the Research Octane Number (RON) and Sensitivity (S) of samples utilizing small volumes, which will aid in the pace of development of new fuels having targeted properties. Additionally, the AFIDA was employed to develop a method for fast measurement of phi-sensitivity in a bench-scale test that will allow studies of molecular structure effects on mechanism kinetics of this poorly understood kinetic phenomena. A flow reactor was also utilized to investigate the mechanistic basis of phi-sensitivity by identifying and quantitating key species in autoignition mechanisms that can explain phi-sensitivity. The outcomes of these efforts will help ensure that the Co-Optima program can advance the underlying science needed to develop biomass-derived-fuel and advanced engine technologies that will work in tandem to achieve Co-Optima's efficiency, environmental, and economic goals.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Hyperfine structure of the S- and P-wave states of muonic deuterium

Corrections of order α{sup 5} and α{sup 6} to the hyperfine structure of the S- and P-wave states of muonic deuteriumwere calculated on the basis of the quasipotential approach in quantum electrodynamics. Relativistic corrections, vacuum-polarization and deuteron-structure effects, and recoil corrections were taken into account in this calculation. The resulting hyperfine-splitting values can be used in a comparison with experimental data obtained by the CREMA Collaboration.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Effect of core structure irradiation on the RBMK neutron characteristics

The effect of changes in the graphite density and fuel channel diameters on the RBMK neutron characteristics is estimated. It is shown that uncertainty of those quantities can lead to a noticeable difference between the calculated and experimental values of the steam coefficient of reactivity and the subcriticality of the reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars

DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed of 196 nucleotides) and to explore the structural signatures of their aggregation process. We report small-angle neutron scattering experiments focused on the evaluation of both the form factor and the temperature evolution of the scattered intensity at a nanostar concentration where the system forms a tetravalent equilibrium gel. We also perform molecular dynamics simulations of one isolated tetramer to evaluate the form factor numerically, without resorting to any approximate shape. The numerical form factor is found to be in very good agreement with the experimental one. Simulations predict an essentially temperature-independent form factor, offering the possibility to extract the effective structure factor and its evolution during the equilibrium gelation.

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

Structure and electronic properties of CaAl 12₋x Fe x O19 hibonites

Dilution of iron in the AM 12 O 19 has shown promising coupling of magnetic and electric properties in the hexaferrites. In this study, we have prepared samples of low iron content in the isostructural hibonite, CaAl 12 -x Fe x O 19 , to investigate the structural effects of larger iron substitution into the aluminum sites and the resultant properties. We found a solid solution exists for CaAl 12 -x Fe x O 19 where x ≤ 5 . 5. Iron distributes into all sites with the tetrahedral M3 and octahedral M5 sites displaying nominally larger preference at higher Fe content. Paramagnetic behavior was observed for x = 1-3, while x = 4-5.5 displayed a broad ferromagnetic-like transition with increasing Curie temperature. Differences in field-cooled and zero-field-cooled magnetic susceptibility measurements and low magnetic moment indicate the presence of a frustrated antiferromagnetic structure as the source of the ferromagnetic-like behavior. Increasing Fe content also increases the dielectric constant up to 21 at room temperature with high dielectric loss.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Accurate optimization of amino acid form factors for computing small-angle X-ray scattering intensity of atomistic protein structures

Structure modelling via small-angle X-ray scattering (SAXS) data generally requires intensive computations of scattering intensity from any given biomolecular structure, where the accurate evaluation of SAXS profiles using coarse-grained (CG) methods is vital to improve computational efficiency. To date, most CG SAXS computing methods have been based on a single-bead-per-residue approximation but have neglected structural correlations between amino acids. To improve the accuracy of scattering calculations, accurate CG form factors of amino acids are now derived using a rigorous optimization strategy, termed electron-density matching (EDM), to best fit electron-density distributions of protein structures. This EDM method is compared with and tested against other CG SAXS computing methods, and the resulting CG SAXS profiles from EDM agree better with all-atom theoretical SAXS data. By including the protein hydration shell represented by explicit CG water molecules and the correction of protein excluded volume, the developed CG form factors also reproduce the selected experimental SAXS profiles with very small deviations. Taken together, these EDM-derived CG form factors present an accurate and efficient computational approach for SAXS computing, especially when higher molecular details (represented by the q range of the SAXS data) become necessary for effective structure modelling.

Tong, Dudu↗
DOE OSTI2018

Stoichiometry control and electronic and transport properties of pyrochlore B i 2 I r 2 O 7 thin films

Synthesizing stoichiometric and epitaxial thin films of pyrochlore iridates is an essential step toward the experimental realization of unusual topological and magnetic states that are theoretically predicted in this unique spin-orbit coupled material system. Here, we report on the stoichiometry control and electronic and transport properties of pyrochlore iridate Bi 2 Ir 2 O 7 thin films grown by pulsed laser deposition. The as-grown films form a bilayerlike structure, in which the top surface is highly Ir deficient while the bottom layer is mainly composed of iridium metal. By postannealing the as-deposited films in Ir O 2 + O 2 atmosphere, we improved the stoichiometry and homogeneity through the film thickness with the lattice constant close to the bulk value. Density functional theory calculation in the bulk limit shows a fourfold degenerate Dirac node slightly below the Fermi energy at the X point, along with trivial bands around the Γ point. The projected partial density of states suggests that the states in the vicinity of the Fermi energy (–3 to 0 eV) mainly consist of highly hybridized Ir 5d and O 2p with minor contributions from Bi 6s and 6p,while those far below the Fermi energy (–9 to –3 eV) are contributed primarily by the O bands. Transport measurements revealed a weakly metallic behavior at higher temperatures transitioning to a weakly insulating behavior below 150 K, and a low-temperature magnetoresistance qualitatively ascribed to multicarrier and band-structural effects. Here, the transport features are influenced by a density of states sharply peaked at the Fermi energy, and by the coexistence of trivial bands with the Dirac node, as revealed by the density functional theory calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Z α 2 correction to superallowed beta decays in effective field theory and implications for | V u d |

Superallowed ( 0 + → 0 + ) beta decays currently provide the most precise extraction of quark mixing in the Standard Model. Their interpretation as a measurement of | V u d | relies on a reliable first-principles computation of QED radiative corrections expressed as a series in Z α and α . In this work, we provide the first model-independent result for two-loop, O ( Z α 2 ) , long-distance radiative corrections where the nuclei are treated as heavy pointlike particles. We use renormalization group analysis to obtain new results at O ( Z α 3 ) for the coefficient of double logarithms in the ratio of the maximal beta energy to the inverse nuclear size, E m / R - 1 . We use the Kinoshita-Lee-Nauenberg theorem to obtain new results at O ( Z 2 α 3 ) for the coefficient of logarithms in the ratio of maximal beta energy to the electron mass, log ( 2 E m / m ) . We identify a structure-dependent, and, therefore, short-distance, contribution to the traditional Z α 2 correction that should be revisited. We provide the first comprehensive update to the long-distance corrections in almost 40 years and comment on the impact of our findings for extractions of | V u d | . We find that shifts in the long-distance corrections are 2.5 × larger than past estimates of their uncertainty, 1.5 × larger than the statistical uncertainty from the combined fit of superallowed decays, and about 1 / 2 the size of estimated systematic error, which stems dominantly from nuclear structure effects.

Cao, Zehua [Kentucky U.] (ORCID:0009000354256423)↗
DOE OSTI2021

Resource selection functions based on hierarchical generalized additive models provide new insights into individual animal variation and species distributions

Habitat selection studies are designed to generate predictions of species distributions or inference regarding general habitat associations and individual variation in habitat use. Such studies frequently involve either individually indexed locations gathered across limited spatial extents and analyzed using resource selection functions (RSFs) or spatially extensive locational data without individual resolution typically analyzed using species distribution models. Both analytical methodologies have certain desirable features, but analyses that combine individual- and population-level inference with flexible non-linear functions may provide improved predictions while accounting for individual variation. Here, we describe how RSFs can be fit using hierarchical generalized additive models (HGAMs) using widely available software, providing a means to explore individual variation in habitat associations and to generate species distribution maps. We used GPS tracking data from golden eagles Aquila chrysaetos from across eastern North America with four environmental predictors to generate monthly distribution models. We considered three model structures that assumed different amounts of individual variation in the functional relationship between predictors and habitat use and used k-fold cross-validation to compare model performance. Models accounting for individual variability in shape and smoothness of functional responses performed best. Eagles exhibited the least amount of individual variation in response to land cover variables during winter months, with most individuals more closely adhering to the population-level trend. During the summer months, eagles exhibited more substantial individual variation in shape and smoothness of the functional relationships, suggesting some need to account for individual variation in eagle habitat use for both inferential and predictive purposes, during this time of year. Because they allow users to blend flexible functions with random effects structures and are well-supported by a variety of software platforms, we believe that HGAMs provide a useful addition to the suite of analyses used for modeling habitat associations or predicting species distributions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Improving gold catalysis of nitroarene reduction with surface Pd

Nitroarene reduction reactions are commercialized catalytic processes that play a key role in the synthesisof many products including medicines, rubbers, dyes, and herbicides. Whereas bimetallic compositionshave been studied, a better understanding of the bimetallic structure effects may lead to improved indus-trial catalysts. In this work, the influence of surface palladium atoms supported on 3-nm Au nanoparticles(Pd-on-Au NPs) on catalytic activity for 4-nitrophenol reduction is explored. Batch reactor studies indi-cate Pd-on-Au NPs exhibit maximum catalytic activity at a Pd surface coverage of 150 sc%, with aninitial turnover frequency of ~3.7 mol-nitrophenol/mol-metalsurface/s, which was ~5.5× and ~13× moreactive than pure Au NPs and Pd NPs, respectively. Pd NPs, Au NPs, and Pd-on-Au NPs below 175 sc%show compensation behavior. Three-dimensional Pd surface ensembles (with ~4–5 atoms) previouslyidentified through X-ray adsorption spectroscopy provide the active sites responsible for the catalyticmaximum. These results demonstrate the ability to adjust systematically a structural feature (i.e., Pdsurface coverage) to yield a more active material.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The reaction between the bromine atom and the water trimer: high level theoretical studies

Three different reaction pathways are found for the reaction of bromine atom (Br) with the lowest-energy structure of the water trimer [uud-(H 2 O) 3 ], initially using the MPW1K-DFT method. The three bromine pathways have closely related geometries and energetics, analogous to those found for the fluorine and chlorine reactions. Here, the lowest-energy pathway of the Br + uud-(H 2 O) 3 reaction was further investigated using the “gold standard” CCSD(T) method and the correlation-consistent basis sets up to cc-pVQZ(-PP). Based on the CCSD(T)/cc-pVQZ(-PP)//CCSD(T)/cc-pVTZ(-PP) results, the Br + (H 2 O) 3 reaction is endothermic by 33.3 kcal mol -1 . The classical barrier height is 29.0 kcal mol -1 between the reactants and the exit complex, and there is no barrier for the reverse reaction. The Br···(H 2 O) 3 entrance complex is found to lie 4.7 kcal mol -1 below the separated reactants, and the HBr···(H 2 O) 2 OH exit complex is bound by 6.4 kcal mol -1 relative to the separated products. This potential energy profile is further corrected by the zero point energies and spin–orbit coupling effects. Structurally, the Br + (H 2 O) 3 stationary points can be derived from those of the simpler Br + (H 2 O) 2 reaction by judiciously appending a H 2 O molecule. The Br + (H 2 O) 3 potential energy profile is compared with the Br + (H 2 O) 2 and Br + H 2 O reactions, as well as to the valence isoelectronic Cl + (H 2 O) 3 and F + (H 2 O) 3 systems. It is reasonable to expect that the reactions between the bromine atom and larger water clusters would be similar to the Br + (H 2 O) 3 reaction.

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↗