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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Transient convective delayed neutron precursor of {sup 235}U for the molten salt reactor experiment

This work investigates the delayed neutron precursors from the fission of {sup 235}U in molten salt reactors. The six delayed neutron groups predict the spatial distribution of the advective transport for radioactive mass transfer in the molten-salt reactor experiment (MSRE). The Mole code, using the framework of the Multiphysics Object-Oriented Simulation Environment (MOOSE), was used to compute the delayed neutron concentration of the whole system. This approach can be used for analysis of reactivity in circulating conditions. The effect of delayed neutron concentrations on the static or dynamic behavior of the system in MSRE was analyzed. Using this approach, the pattern and validation of delayed neutron for a range of parameters of interest are reported and discussed herein. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Synthesis, structural and magnetic characterisation of the fluorinated compound 15R-BaFeO{sub 2}F

The compounds 15R-BaFeO{sub 2}F and 15R-BaFeO{sub 2.27}F{sub 0.5} have been synthesised by the low temperature fluorination of 15R-BaFeO{sub 3−d}F{sub 0.2} using polyvinylidenedifluoride (PVDF) as a fluorination agent. The materials have been structurally characterised by Rietveld analysis of the X-ray- and HRPD-powder neutron diffraction data. A detailed analysis of bond valence sums suggests that the oxide and fluoride ions order on the different anion sites. A reinvestigation of our recently published structure (Clemens et al., 2013) [34] of 6H-BaFeO{sub 2}F is also reported and incorporation of fluoride in h-type layers is also confirmed in this compound. The magnetic moments for 15R-BaFeO{sub 2}F and 15R-BaFeO{sub 2.25}F{sub 0.5} align in the a/b-plane with antiferromagnetic alignment of the moments between adjacent layers, and are flipped by 90° as compared to the precursor compound. 15R-BaFeO{sub 2}F exhibits very robust antiferromagnetism with a Néel temperature between 300 and 400 °C. - Graphical abstract: The crystal and magnetic structure of the perovskite phase 15R-BaFeO{sub 2}F. - Highlights: • 15R-BaFeO{sub 2}F and 15R-BaFeO{sub 2.27}F{sub 0.5}were prepared via low temperature fluorination using PVDF. • A structural investigation of the compounds BaFeO{sub 2}F is presented in detail. • This analysis suggests ordering of O{sup 2−} and F{sup −} anions between different layers. • 15R-BaFeO{sub 2}F shows antiferromagnetic ordering at 300 K with T{sub N} ∼300–400 °C. • The magnetic moments align in the a/b-plane.

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

Structural Constraints of Vaccine-Induced Tier-2 Autologous HIV Neutralizing Antibodies Targeting the Receptor-Binding Site

Antibodies that neutralize autologous transmitted/founder (TF) HIV occur in most HIV-infected individuals and can evolve to neutralization breadth. Autologous neutralizing antibodies (nAbs) against neutralization-resistant (Tier-2) viruses are rarely induced by vaccination. Whereas broadly neutralizing antibody (bnAb)-HIV-Envelope structures have been defined, the structures of autologous nAbs have not. Here, we show that immunization with TF mutant Envs gp140 oligomers induced high-titer, V5-dependent plasma neutralization for a Tier-2 autologous TF evolved mutant virus. Structural analysis of autologous nAb DH427 revealed binding to V5, demonstrating the source of narrow nAb specificity and explaining the failure to acquire breadth. Thus, oligomeric TF Envs can elicit autologous nAbs to Tier-2 HIVs, but induction of bnAbs will require targeting of precursors of B cell lineages that can mature to heterologous neutralization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Investigation of nanocrystalline zinc chromite obtained by two soft chemical routes

Graphical abstract: - Highlights: • Two soft chemical routes to synthesize zinc chromites are described. • Glycine is used as chelating agent (precursor method) and fuel (solution combustion method). • The synthesized chromites have crystallite size in the range of 18–27 nm. • An antiferromagnetic (AFM) transition is observed at about T{sub N} ∼ 18 K. - Abstract: Zinc chromite (ZnCr{sub 2}O{sub 4}) nanocrystalline powders were obtained by two different chemical routes: the precursor method and the solution combustion method involving glycine-nitrates. The complex compound precursors, [ZnCr{sub 2}(NH{sub 2}CH{sub 2}COO){sub 8}]·9H{sub 2}O and [ZnCr{sub 2}(NH{sub 2}CH{sub 2}COOH){sub 4.5}]·(NO{sub 3}){sub 8}·6H{sub 2}O, were characterized by chemical analysis, infrared spectroscopy (IR), ultraviolet–visible spectroscopy (UV–vis) and thermal analysis. The structure, morphology, surface chemistry and magnetic properties of ZnCr{sub 2}O{sub 4} powders were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), infrared and Raman spectroscopy (RS), ultraviolet–visible spectroscopy (UV–vis) and magnetic measurements. X-ray diffraction patterns indicated the chromite spinel phase with good crystallinity and an average crystallite size of approximately 18–27 nm. The band gap values ranged between 3.31 and 3.33 eV. The magnetic measurements indicated an antiferromagnetic transition at T{sub N} ∼ 17.5/18 K.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Application of E{sub h}-pH diagram for room temperature precipitation of zinc stannate microcubes in an aqueous media

Graphical abstract: - Highlights: • One pot aqueous synthesis of zinc stannate (ZnSnO{sub 3}) particles at low temperature. • Synthesis designed with the assistance of potential-pH diagram. • ZnSnO{sub 3} estimated to be stable between pH 8 and 12 was used for synthesis of the particles. • ZnSnO{sub 3}·3H{sub 2}O were formed during the precipitation of zinc stannate. - Abstract: Potential-pH diagram assisted-design for controlled precipitation is an attractive method to obtain engineered binary and ternary oxide particles. Aqueous synthesis conditions of zinc stannate (ZnSnO{sub 3}) particles at low temperature were formulated with the assistance of potential-pH diagram. The pH of a solution containing stoichiometric amounts of Zn{sup 2+} and Sn{sup 4+} was controlled for the precipitation in a one pot synthesis step at room temperature (25 °C). The effect of the concentration of the reactants on the particle size was studied by varying the concentration of the precursor (Zn{sup 2+} + Sn{sup 4+}) solution. Scanning electron micrographs show that the particles are monodispersed micron sized cubes formed by the self-organization of nano-sized crystallites. The obtained microcubes characterized by X-ray Diffraction and thermo gravimetric analysis (TGA) show that the particles are in ZnSnO{sub 3}·3H{sub 2}O form.

36 MATERIALS SCIENCE↗
DOE OSTI2019

A Dinuclear Mechanism Implicated in Controlled Carbene Polymerization

Carbene polymerization provides polyolefins that cannot be readily prepared from olefin monomers; however, controlled and living carbene polymerization has been a long-standing challenge. Here we report a new class of initiators, (π-allyl)palladium carboxylate dimers, which polymerize ethyl diazoacetate, a carbene precursor in a controlled and quasi-living manner, with nearly quantitative yields, degrees of polymerization >100, molecular weight dispersities 1.2–1.4, and well-defined, diversifiable chain ends. This method also provides block copolycarbenes that undergo microphase segregation. Experimental and theoretical mechanistic analysis supports a new dinuclear mechanism for this process.

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

Microstructure and Raman Scattering of Cu{sub 2}ZnSnSe{sub 4} Thin Films Deposited onto Flexible Metal Substrates

Cu{sub 2}ZnSnSe{sub 4} thin films are produced by selenizing electrochemically layer-by-layer deposited and preliminarily annealed Cu–Zn–Sn precursors. For flexible metal substrates, Mo and Ta foils are used. The morphology, elemental and phase compositions, and crystal structure of Cu{sub 2}ZnSnSe{sub 4} films are studied by scanning electron microscopy, X-ray spectral microanalysis, X-ray phase analysis, and Raman spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2015

TOWARD AN EMPIRICAL THEORY OF PULSAR EMISSION. X. ON THE PRECURSOR AND POSTCURSOR EMISSION

Precursors and postcursors (PPCs) are rare emission components, which appear beyond the main pulse emission, in some cases far away from it, and are detected in a handful of pulsar. In this paper we attempt to characterize the PPC emission in relation to the pulsar main pulse geometry. In our analysis we find that PPC components have properties very different from that of outer conal emission. The separation of the PPC components from the main pulse center remains constant with frequency. In addition the beam opening angles corresponding to the separation of PPC components from the pulsar center are much larger than the largest encountered in conal emission. Pulsar radio emission is believed to originate within the magnetic polar flux tubes due to the growth of instabilities in the outflowing relativistic plasma. Observationally, there is strong evidence that the main pulse emission originates at altitudes of about 50 neutron star radii for a canonical pulsar. Currently, the most plausible radio emission model that can explain main pulse emission is the coherent curvature radiation mechanism, wherein relativistic charged solitons are formed in a non-stationary electron-positron-pair plasma. The wider beam opening angles of PPC require the emission to emanate from larger altitudes as compared to the main pulse, if both these components originate by the same emission mechanism. We explore this possibility and find that this emission mechanism is probably inapplicable at the height of the PPC emission. We propose that the PPC emission represents a new type of radiation from pulsars with a mechanism different from that of the main pulse.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Impact of Solution Chemistry on Growth and Structural Features of Mo-Substituted Spinel Iron Oxides

The effect of crystallizing solution chemistry on the chemistry of subsequently as-grown materials was investigated for Mo-substituted iron oxides prepared by thermally activated co-precipitation. In the presence of Mo ions, we find that varying the oxidation state of the iron precursor from Fe(II) to Fe(III) causes a progressive loss of atomic long-range order with the stabilization of 2-4 nm particles for the sample prepared with Fe(III). The oxidation state of the Fe precursor also affects the distribution of Fe and Mo cations within the spinel structure. Increasing the Fe precursor oxidation state gives decreased Fe-ion occupation and increased Mo-ion occupation of tetrahedral sites, as revealed by the extended X-ray absorption fine structure. The stabilization of Mo within tetrahedral sites appears to be unexpected, considering the octahedral preferred coordination number of Mo(VI). The analysis of the atomic structure of the sample prepared with Fe(III) indicates a local ordering of vacancies and that the occupation of tetrahedral sites by Mo induces a contraction of the interatomic distances within the polyhedra as compared to Fe atoms. Moreover, the occupancy of Mo into the thermodynamic site preference of a Mo dopant in Fe 2 O 3 assessed by density functional theory calculations points to a stronger preference for Mo substitution at octahedral sites. Hence, we suggest that the synthetized compound is thermodynamically metastable, that is, kinetically trapped. Such a state is suggested to be a consequence of the tetrahedral site occupation by Mo ions. The population of these sites, known to be reactive sites enabling particle growth, is concomitant with the stabilization of very small particles. Furthermore, we confirmed our hypothesis by using a blank experiment without Mo ions, further supporting the impact of tetrahedral Mo ions on the growth of iron oxide nanoparticles. Our findings provide new insights into the relationships between the Fechemistry of the crystallizing solution and the structural features of the as-grown Mo-substituted Fe-oxide materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Block copolymer-mediated synthesis of TiO2/RuO2 nanocomposite for efficient oxygen evolution reaction

Abstract An amphiphilic block copolymer, poly (styrene-2-polyvinyl pyridine-ethylene oxide), was used as a structure-directing and stabilizing agent to synthesize TiO 2 /RuO 2 nanocomposite. The strong interaction of polymers with metal precursors led to formation of a porous heterointerface of TiO 2 /RuO 2 . It acted as a bridge for electron transport, which can accelerate the water splitting reaction. Scanning electron microscopy, energy-dispersive X -ray spectroscopy, transmission electron microscopy, and X -ray diffraction analysis of TiO 2 /RuO 2 samples revealed successful fabrication of TiO 2 /RuO 2 nanocomposites. The TiO 2 /RuO 2 nanocomposites were used to measure electrochemical water splitting in three-electrode systems in 0.1-M KOH. Electrochemical activities unveil that TiO 2 /RuO 2 -150 nanocomposites displayed superior oxygen evolution reaction activity, having a low overpotential of 260 mV with a Tafel slope of 80 mVdec −1 . Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dye sensitized solar cell applications of CdTiO{sub 3}–TiO{sub 2} composite thin films deposited from single molecular complex

A heterobimetallic complex [Cd{sub 2}Ti{sub 4}(μ-O){sub 6}(TFA){sub 8}(THF){sub 6}]·1.5THF (1) (TFA=trifluoroacetato, THF=tetrahydrofuran) comprising of Cd:Ti (1:2) ratio was synthesized by a chemical reaction of cadmium (II) acetate with titanium (IV) isopropoxide and triflouroacetic acid in THF. The stoichiometry of (1) was recognized by single crystal X-ray diffraction, spectroscopic and elemental analyses. Thermal studies revealed that (1) neatly decomposes at 450 °C to furnish 1:1 ratio of cadmium titanate:titania composite oxides material. The thin films of CdTiO{sub 3}–TiO{sub 2} composite oxides were deposited at 550 °C on fluorine doped tin oxide coated conducting glass substrate in air ambient. The micro-structure, crystallinity, phase identification and chemical composition of microspherical architectured CdTiO{sub 3}–TiO{sub 2} composite thin film have been determined by scanning electron microscopy, X-ray diffraction, Raman spectroscopy and energy dispersive X-ray analysis. The scope of composite thin film having band gap of 3.1 eV was explored as photoanode for dye-sensitized solar cell application. - Graphical abstarct: Microspherical designed CdTiO{sub 3}–TiO{sub 2} composite oxides photoanode film has been fabricated from single source precursor [Cd{sub 2}Ti{sub 4}(μ-O){sub 6}(TFA){sub 8}(THF){sub 6}]·1.5THF via aerosol assisted chemical vapor deposition technique for dye sensitized solar cell application. - Highlights: • Synthesis and characterization of a heterobimetallic Cd–Ti complex. • Fabrication of CdTiO{sub 3}–TiO{sub 2} thin film photoelectrode. • Application as dye sensitized photoanode for solar application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Mechanisms of Furfural Reduction on Metal Electrodes: Distinguishing Pathways for Selective Hydrogenation of Bioderived Oxygenates

Electrochemical reduction of biomass-derived platform molecules is an emerging route for the sustainable production of fuels and chemicals. Understanding gaps between reaction conditions, underlying mechanisms, and product selectivity have limited the rational design of active, stable, and selective catalyst systems. Here, the mechanisms of electrochemical reduction of furfural, an important biobased platform molecule and model for aldehyde reduction, are explored through a combination of voltammetry, preparative electrolysis, thiol-electrode modifications, and kinetic isotope studies. It is demonstrated that two distinct mechanisms are operable on metallic Cu electrodes in acidic electrolytes: (i) electrocatalytic hydrogenation (ECH) and (ii) direct electroreduction. The contributions of each mechanism to the observed product distribution are clarified by evaluating the requirement for direct chemical interactions with the electrode surface and the role of adsorbed hydrogen. Further analysis reveals that hydrogenation and hydrogenolysis products are generated by parallel ECH pathways. By understanding the underlying mechanisms it enables the manipulation of furfural reduction by rationally tuning the electrode potential, electrolyte pH, and furfural concentration to promote selective formation of important biobased polymer precursors and fuels.

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

The 2.1 Å structure of protein F9 and its comparison to L1, two components of the conserved poxvirus entry-fusion complex

The poxvirus F9 protein is a component of the vaccinia virus entry fusion complex (EFC) which consists of 11 proteins. The EFC forms a unique apparatus among viral fusion proteins and complexes. We solved the atomic structure of the F9 ectodomain at 2.10Å. A structural comparison to the ectodomain of the EFC protein L1 indicated a similar fold and organization, in which a bundle of fve α-helices is packed against two pairs of β-strands. However, instead of the L1 myristoylation site and hydrophobic cavity, F9 possesses a protruding loop between α-helices α3 and α4 starting at Gly90. Gly90 is conserved in all poxviruses except Salmon gill poxvirus (SGPV) and Diachasmimorpha longicaudata entomopoxvirus. Phylogenetic sequence analysis of all Poxviridae F9 and L1 orthologs revealed the SGPV genome to contain the most distantly related F9 and L1 sequences compared to the vaccinia proteins studied here. The structural diferences between F9 and L1 suggest functional adaptations during evolution from a common precursor that underlie the present requirement for each protein.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase

We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Consortium for Production of Affordable Carbon Fibers in the United States (Final Report)

Various feedstocks from coal, petroleum and bio-based acrylonitrile were investigated for their ability to produce carbon fiber within DOE strength (250 ksi), modulus (25 Msi), elongation (>1%) and cost (≤$5/lb) goals for wider utilization in light-weight vehicles for the automotive industry. The overarching approach was to chemically identify and map the various feedstocks, understand the molecular transformation to produce carbon fiber precursors (mesophase for pitch materials of polyacrylonitrile polymer) and how these impact carbon fiber quality. Predictive models were built to relate the feedstocks and precursors to carbon fiber properties using atomistic and micro-scale modeling within ±15%. Using tow-level carbon fiber epoxy composites, carbon fibers tow-level predictions of elastic components of the carbon fibers were also successfully modeled within ±15%, using finite element analysis to confirm single filament carbon fiber properties. These models were validated with tow-level epoxy composite experiments from carbon fibers produced in this study.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2017

The Parareal Method for Solving Space-Dependent Neutron Kinetics Equations in Hexagonal-z Geometry

Neutron kinetics plays an important role in reactor safety and analysis. The backward Euler method is the most widely used time integration method in the calculation of space-dependent nuclear reactor kinetics. Xia (2006) used this method to discretize the derivative of flux, and adopted the analytic integration to discretize the delayed neutron precursor concentrations. Diagonally Implicit Runge-Kutta (DIRK) method owns high accuracy and excellent stability, and it was applied in the rectangle core for calculating core the nuclear reactor kinetics by Wenbo Zhao (2013). Recently, DIRK was applied to the neutron kinetics for hexagonal-z geometry application (CAI, 2016). As solving the neutron kinetics equations is very time-consuming and the number of available cores continues to increase with parallel architectures evolving, parallel algorithms need to be designed in order to effectively utilize the available resources. However, it is difficult to parallel in time axis because the later moment is strongly dependent on the previous moment. Some methods have been proposed to parallel in time algorithm over the last decades. One of the famous methods to realize time parallelism is the Parareal algorithm (Lions, 2001), which offers a promising approach to increase the degree of concurrency. More than one decade from this method first proposed, this method has been studied and applied in the many fields of applied mathematics, physics, chemistry, parallel computing, etc. Fischer (2014 applied the Parareal method in the field of the Navier-Stokes Equations. Baudron (2014) combined the Parareal method with finite element method to solve the neutron kinetics equations, where the Parareal method was implemented based on the implicit Euler method or method. In this paper, the Parareal method is studied in the hexagonal-z geometry with the help of DIRK developed for neutron kinetics equations (CAI, 2016)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Weather patterns and hydro-climatological precursors of extreme floods in Switzerland since 1868

The generation of 24 extreme floods in large catchments of the central Alps is analyzed from instrumental and documentary data, newly digitized observations of precipitation (DigiHom) and 20th Century Reanalysis (20CR) data. Extreme floods are determined by the 95th percentile of differences between an annual flood and a defined contemporary flood. For a selection of six events between 1868 and 1910, we describe preconditioning elements such as precipitation, temperature, and snow cover anomalies. Specific weather patterns are assessed through a subjective analysis of three-dimensional atmospheric circulation. A focus is placed on synoptic-scale features including mid-tropospheric ascent, low-level moisture transport, propagation of cyclones, and temperature anomalies. We propose a hydro-meteorological classification of all 24 investigated events according to flood-generating weather conditions. Key elements of the upper-level synoptic-scale flow are summarized by five types: (i) pivoting cut-off lows, (ii) elongated cut-off lows, (iii) elongated troughs, (iv) waves (with a kink), and (v) approximately zonal flow over the Alpine region. We found that the most extreme floods (as above, but ≥ 98th percentile) in Switzerland since 1868 were caused by the interaction of severe hydro-climatologic conditions with a flood-inducing weather situation. The 20CR data provide plausible synoptic-scale meteorological patterns leading to heavy precipitation. The proposed catalogue of weather patterns and hydro-climatologic precursors can give direction when anticipating the possibility of severe floods in the Alpine region.

Meteorology & Atmospheric Sciences↗
DOE OSTI2012

Cu-Ga-Se Thin Films Prepared by a Combination of Electrodeposition and Evaporation Techniques

Cu-Ga-Se thin films were prepared using a combination of electrodeposition and evaporation techniques. A Cu-Se/Mo/glass precursor thin film was first prepared by galvanostatic electrodeposition. On top of this film three different thicknesses of Ga were deposited by evaporation. The Cu-Ga-Se thin films were formed by annealing the Ga/Cu-Se/Mo/glass thin film configuration in a tubular chamber with Se powder, at different temperatures. Thin films were characterized by X-ray diffraction (XRD), photocurrent spectroscopy (PS), inductively coupled plasma (ICP) analysis, and scanning electron microscopy (SEM). The detailed analysis from X-ray reveals that after annealing at 550 C the CuGaSe{sub 2} phase is formed when the thickness of Ga is 0.25 {mu}m, however at 0.5 {mu}m and 1.0 {mu}m Ga the formation of CuGa{sub 3}Se{sub 5} and CuGa{sub 5}Se{sub 8} phases is observed respectively. Band gap values were obtained using photocurrent spectroscopy.

14 SOLAR ENERGY↗