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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Study of Critical Behavior and Magnetocaloric Effect in Nd{sub 1− x} Sr{sub x}MnO{sub 3} Compounds

In this paper, we have investigated the influence of substitution of Nd by Sr on the structural, magnetic, and magnetocaloric properties of Nd{sub 1 − x}Sr{sub x}MnO{sub 3} (x = 0.3 and x = 0.4). These compounds were prepared using the solid state method. The structural, morphological, and magnetic properties of our system were characterized by XRD, MEB techniques, and a magnetometer for magnetic characterization. The Rietveld refinement has revealed the coexistence of both Pnma orthorhombic and R-3c rhombohedral phases. The magnetic data indicate that the compounds exhibit a continuous paramagnetic (PM) to ferromagnetic (FM) phase transition. In addition, the critical behavior in both compounds associated with the magnetic phase transition has been studied by the magnetization isotherms. The critical exponents are deduced using various techniques such as the modified Arrott plot, Kouvel–Fisher plot, and critical isotherm technique. Finally, the results obtained of the magnetocaloric effect are in agreement with the reported values of previous researches. These results show that our samples can be used as a magnet refrigerant at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Hydride transfer mechanism in the catalytic allylation of norbornadiene with allyl formate

Allylation of norbornadiene with allyl formate in the presence of the palladium catalytic systems is characterized by several peculiarities associated with the new reaction route: hydroallylation (reductive allylation) occurs along with the traditional allylation (oxidative allylation). Both processes are considered from the single point of view, and the mechanism assuming different routes of the hydride transfer in the key intermediates was proposed. It was proved by using deuterated reactants that the hydride transfer can involve the allyl, norbornenyl, or formyl moieties. In all cases, the hydrogen atom bound to the carbon atom in the β-position relative to palladium is eliminated in this step.

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

Liquid Native MALDI Mass Spectrometry for the Detection of Protein-Protein Complexes

Native mass spectrometry (MS) encompasses methods to keep noncovalent interactions of biomolecular complexes intact in the gas phase throughout the instrument and to measure the mass-to-charge ratios of supramolecular complexes directly in the mass spectrometer. Electrospray ionization (ESI) in nondenaturing conditions is now an established method to characterize noncovalent systems. Matrix-assisted laser desorption/ionization (MALDI), on the other hand, consumes low quantities of samples and largely tolerates contaminants, making it a priori attractive for native MS. However, so-called native MALDI approaches have so far been based on solid deposits, where the rapid transition of the sample through a solid state can engender the loss of native conformations. Here we present a new method for native MS based on liquid deposits and MALDI ionization, unambiguously detecting intact noncovalent protein complexes by direct desorption from a liquid spot for the first time. To control for aggregation, we worked with HUαβ, a heterodimer that does not spontaneously rearrange into homodimers in solution. Screening through numerous matrix solutions to observe first the monomeric protein, then the dimer complex, we settled on a nondenaturing binary matrix solution composed of acidic and basic organic matrices in glycerol, which is stable in vacuo. The role of temporal and spatial laser irradiation patterns was found to be critical. Both a protein-protein and a protein-ligand complex could be observed free of aggregation. To minimize gas-phase dissociation, source parameters were optimized to achieve a conservation of complexes above 50% for both systems. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Extending TOUGH + HYDRATE with a parallel particle transport simulator: numerical investigation of sand production during gas production from hydrate deposits

A new parallel code for simulating particle transport in porous media is integrated with the TOUGH + HYDRATE simulator to investigate sand production associated with gas production from unconsolidated gas hydrate-bearing sediments (HBS). Here, the parallel coupled simulator is named THMPT and uses the integral finite difference method to describe the Darcian and non-Darcian flow of fluids and heat transport, the finite element method to describe the associated geomechanical changes, and the discrete element method to track the trajectory of individual sand particles within the HBS. The THMPT simulator is written in Fortran, incorporates multiple optimized algorithms, and can comprehensively address the coupled flow, thermal, chemical, geomechanical, and particle transport processes that characterize the system behaviors during gas production from HBS. The simulator can capture all processes involved in sand particle transport in porous media, including sand detachment, collision, clogging (i.e., bridging), and migration. A benchmark case study of sand production in the course of depressurization-induced gas production from a representative HBS reveals various distinct microscopic particle migration mechanisms and the adverse impact of sand particle detachment, transport, and clogging. The numerical investigation also examines the effect of bottomhole pressure on mitigating sand production. The simulation results indicate that sand clogging near the wellbore significantly reduces permeability, decreasing gas production by at least 50%. Lastly, the efficiency of gravel packing in mitigating sand production is numerically evaluated, revealing that the structure of the porous media appears to profoundly influence the macroscopic motion behavior of sand particles and sand clogging characteristics.

discrete element method↗
DOE OSTI2022

Sizing ramping reserve using probabilistic solar forecasts: A data-driven method

Ramping products have been introduced or proposed in several U.S. power markets to mitigate the impact of load and renewable uncertainties on market efficiency and reliability. Current methods often rely on historical data to estimate the requirements of ramping products and fail to take into account the effects of the latest weather conditions and their uncertainties, which could lead to overly conservative or insufficient requirements. This study proposes a k-nearest-neighbor-based method to give weather-informed estimates of ramping needs based on short-term probabilistic solar irradiance forecasts. Forecasts from multiple sites are employed in conjunction with principal component analysis to derive numerical classifiers to characterize system-level weather conditions. In addition, we develop a data-driven method to optimize the model parameters in a rolling-forward manner. By using real-world data from the California Independent System Operator, we design two metrics to evaluate method performance: 1) frequency of shortage and 2) oversupply of ramping product. Our proposed method presents advantages in comparison with the baseline and a set of benchmark methods: without compromising system reliability, it reduces system ramping requirements by up to 25%, therefore improving both system reliability and economics.

14 SOLAR ENERGY↗
DOE OSTI2014

Crystal structure of glycoside hydrolase family 127 β-L-arabinofuranosidase from Bifidobacterium longum

Graphical abstract: - Highlights: • HypBA1 β-L-arabinofuranosidase belongs to glycoside hydrolase family 127. • Crystal structure of HypBA1 was determined. • HypBA1 consists of a catalytic barrel and two additional β-sandwich domains. • The active site contains a Zn{sup 2+} coordinated by glutamate and three cysteines. • A possible reaction mechanism involving cysteine as the nucleophile is proposed. - Abstract: Enzymes acting on β-linked arabinofuranosides have been unknown until recently, in spite of wide distribution of β-L-arabinofuranosyl oligosaccharides in plant cells. Recently, a β-L-arabinofuranosidase from the glycoside hydrolase family 127 (HypBA1) was discovered in the newly characterized degradation system of hydroxyproline-linked β-L-arabinooligosaccharides in the bacterium Bifidobacterium longum. Here, we report the crystal structure of HypBA1 in the ligand-free and β-L-arabinofuranose complex forms. The structure of HypBA1 consists of a catalytic barrel domain and two additional β-sandwich domains, with one β-sandwich domain involved in the formation of a dimer. Interestingly, there is an unprecedented metal-binding motif with Zn{sup 2+} coordinated by glutamate and three cysteines in the active site. The glutamate residue is located far from the anomeric carbon of the β-L-arabinofuranose ligand, but one cysteine residue is appropriately located for nucleophilic attack for glycosidic bond cleavage. The residues around the active site are highly conserved among GH127 members. Based on biochemical experiments and quantum mechanical calculations, a possible reaction mechanism involving cysteine as the nucleophile is proposed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Spatial dependence of the growth of polycyclic aromatic compounds in an ethylene counterflow flame

The complex environments that characterize combustion systems can influence the distribution of gas-phase species, the relative importance of various growth mechanisms and the chemical and physical characteristics of the soot precursors generated. In order to provide molecular insights on the effect of combustion environments on the formation of gas-phase species, in this paper, we study the temporal and spatial dependence of soot precursors growth mechanisms in an ethylene/oxygen/argon counterflow diffusion flame. As computational tools of investigation, we included fluid dynamics simulations and stochastic discrete modeling. Results show the relative importance of various reaction pathways in flame, with the hydrogen-abstraction-acetylene-addition mechanism contributing to the formation of pure hydrocarbons near the stagnation plane, and oxygen chemistry prevailing near the maximum temperature region, where the concentration of atomic oxygen reaches its peak and phenols, ethers and furan-embedded species are formed. The computational results show excellent agreement with measurements obtained using aerosol mass spectrometry coupled with vacuum-ultraviolet photoionization. Knowledge acquired in this study can be used to predict the type of compounds formed in various locations of the flame and eventually provide insights on the environmental parameters that influence the growth of soot precursors. In addition, the results reported in this paper highlight the importance of modeling counterflow flames in two or three dimensions to capture the spatial dependence of growth mechanisms of soot precursors.

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

Counterflow ignition of n-butanol at atmospheric and elevated pressures

Vital to the development of predictive combustion models is a robust understanding of the coupled effects of chemical kinetics and convective–diffusive transport at both atmospheric and elevated pressures. The current study describes a new variable-pressure non-premixed counterflow ignition experiment designed to address the need for well-characterized reference data to validate such models under conditions sensitive to both chemical and transport processes. A comprehensive characterization of system behavior is provided to demonstrate boundary condition and ignition quality as well as adherence to the assumption of quasi-one-dimensionality, and suggest limitations and best practices for counterflow ignition experiments. This effort reveals that the counterflow ignition experiment requires special attention to ignition location in order to ensure that the assumption of quasi-one-dimensionality is valid, particularly at elevated pressures. This experimental tool is then applied to the investigation of n-butanol for pressures of 1–4 atm, pressure-weighted strain rates of 200–400 s -1 , and fuel mole fractions of 0.05–0.25. Results are simulated using two n-butanol models available in the literature and used to validate and assess model performance. Comparison of experimental and numerical ignition results for n-butanol demonstrates that while existing models largely capture the trends observed with varying pressure, strain rate, and fuel loading, the models universally over-predict experimental ignition temperatures. While several transport coefficients are found to exhibit order-of-magnitude or greater sensitivities relative to reaction rates, variation of transport parameters is not able to account for the large deviations observed between experimental and numerical results. Additional comparison of ignition kernel structure and fuel breakdown pathways between two literature models suggests that an under-prediction in the radical pool growth with respect to temperature variation may be responsible for both the deviation from the experimental results and the discrepancy in ignition temperature results observed between models.

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

Directly imaging steeply-dipping fault zones in geothermal fields with multicomponent seismic data

For characterizing geothermal systems, it is important to have clear images of steeply-dipping fault zones because they may confine the boundaries of geothermal reservoirs and influence hydrothermal flow. Elastic reverse-time migration (ERTM) is the most promising tool for subsurface imaging with multicomponent seismic data. However, conventional ERTM usually generates significant artifacts caused by the cross correlation of undesired wavefields and the polarity reversal of shear waves. In addition, it is difficult for conventional ERTM to directly image steeply-dipping fault zones. We develop a new ERTM imaging method in this paper to reduce these artifacts and directly image steeply-dipping fault zones. In our new ERTM method, forward-propagated source wavefields and backward-propagated receiver wavefields are decomposed into compressional (P) and shear (S) components. Furthermore, each component of these wavefields is separated into left- and right-going, or downgoing and upgoing waves. The cross correlation imaging condition is applied to the separated wavefields along opposite propagation directions. For converted waves (P-to-S or S-to-P), the polarity correction is applied to the separated wavefields based on the analysis of Poynting vectors. Numerical imaging examples of synthetic seismic data demonstrate that our new ERTM method produces high-resolution images of steeply-dipping fault zones.

58 GEOSCIENCES↗
DOE OSTI2024

The derivation of CRSS in pure Ti and Ti-Al alloys

The work focuses on the determination of the critical resolved shear stress (CRSS) in titanium (Ti) and titanium-aluminum (Ti-Al) alloys, influenced by an array of factors such as non-symmetric fault energies and minimum energy paths, dislocation core-widths, short-range order (SRO) effects which alter the local atomic environment, and tension-compression (T-C) asymmetry affected by intermittent slip motion. To address these multifaceted complexities, an advanced theory has been developed, offering an in-depth understanding of the mechanisms underlying slip behavior. The active slip systems in these materials are basal, prismatic, and pyramidal planes, with the latter involving both $\langle$a$\rangle$ and $\langle$c + a$\rangle$ dislocations. Each slip system is characterized by distinct Wigner-Seitz cell configurations for misfit energy calculations, varying partial dislocation separation distances, and unique dislocation trajectories—all critical to precise CRSS calculations. The theoretical CRSS results were validated against a comprehensive range of experimental data, demonstrating a strong agreement and underscoring the model's efficacy.

Critical stress↗
DOE OSTI2012

Effects of Irradiation on Brain Vasculature Using an In Situ Tumor Model

Purpose: Damage to normal tissue is a limiting factor in clinical radiotherapy (RT). We tested the hypothesis that the presence of tumor alters the response of normal tissues to irradiation using a rat in situ brain tumor model. Methods and Materials: Intravital microscopy was used with a rat cranial window to assess the in situ effect of rat C6 glioma on peritumoral tissue with and without RT. The RT regimen included 40 Gy at 8 Gy/day starting Day 5 after tumor implant. Endpoints included blood-brain barrier permeability, clearance index, leukocyte-endothelial interactions and staining for vascular endothelial growth factor (VEGF) glial fibrillary acidic protein, and apoptosis. To characterize the system response to RT, animal survival and tumor surface area and volume were measured. Sham experiments were performed on similar animals implanted with basement membrane matrix absent of tumor cells. Results: The presence of tumor alone increases permeability but has little effect on leukocyte-endothelial interactions and astrogliosis. Radiation alone increases tissue permeability, leukocyte-endothelial interactions, and astrogliosis. The highest levels of permeability and cell adhesion were seen in the model that combined tumor and irradiation; however, the presence of tumor appeared to reduce the volume of rolling leukocytes. Unirradiated tumor and peritumoral tissue had poor clearance. Irradiated tumor and peritumoral tissue had a similar clearance index to irradiated and unirradiated sham-implanted animals. Radiation reduces the presence of VEGF in peritumoral normal tissues but did not affect the amount of apoptosis in the normal tissue. Apoptosis was identified in the tumor tissue with and without radiation. Conclusions: We developed a novel approach to demonstrate that the presence of the tumor in a rat intracranial model alters the response of normal tissues to irradiation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Synthesis of platinum single-site centers through metal-ligand self-assembly on powdered metal oxide supports

Developing single-site metal catalysts has been regarded as a promising strategy to improve activity and selectivity in heterogeneous catalysis. Here, we report a metal-ligand self-assembly method to create Pt single-site centers on powdered oxide supports. Impregnating Pt and a ligand 3,6-di-2-pyridyl-1,2,4,5- tetrazine (DPTZ) simultaneously (one-step) creates Pt-DPTZ single-sites on powdered MgO, Al 2 O 3 , and CeO 2 . MgO has the most uniform single-sites due to a strong, non-competitive support-ligand interaction, and a support-metal interaction of appropriate strength. Pt(II) centers are stabilized between the N binding pockets of DPTZ, with minimal metallic nanoparticle formation. This system was characterized by XAS, XPS, TEM, XRD, and CO adsorption. Sequential impregnation of Pt and DPTZ (two-step) was also tested on Al 2 O 3 and CeO 2 , but is not as effective as the one-step method due to limited Pt accessibility and mobility. These oxide-supported Pt-DPTZ single-sites were found to be effective catalysts in hydrosilylation reactions. In conclusion, this work demonstrates a metal-ligand self-assembly strategy to create metal singlesite centers on high surface area catalyst supports.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Bismuth iron titanate pyrochlores: Thermostability, structure and properties

Iron containing bismuth titanates with pyrochlore structure Bi{sub 1.6}Fe{sub x}Ti{sub 2}O{sub 7−δ}, where 0.08≤x≤0.4, were obtained by ceramic procedure. The results of bough pycnometric density of the pyrochlores and of X-ray powder diffraction structure refinement points to the preference for iron atoms to occupy the Bi{sup 3+}-sites. Electric and magnetic properties were studied for single phase pyrochlores based on bismuth titanates. The magnetic ordering was studied by the methods of Mössbauer spectroscopy and magnetic susceptibility. - Graphical abstract: The ideal crystal structure of pyrochlore A{sub 2}B{sub 2}O{sub 6}O' (A—Bi{sup 3+}, Fe{sup 3+}; B—Ti{sup 4+}, Fe{sup 3+}). Highlights: • Bismuth titanate pyrochlores stable over a wide temperature range were obtained. • The distribution of Fe{sup 3+} over various sites was determined. • The obtained systems were characterized by magnetic susceptibility, Mössbauer spectroscopy and conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Synthesis and structural and magnetic characterization of the frustrated magnetic system La{sub 2}Ni{sub 4/3−x}Co{sub x}Sb{sub 2/3}O{sub 6}

We report the synthesis of double perovskites La{sub 2}Ni{sub 4/3−x}Co{sub x}Sb{sub 2/3}O{sub 6} with x=0, 1/3, 2/3 and 1 by a solid state method. Rietveld refinements of X-ray and neutron powder diffraction data show that all samples crystallize in space group P2{sub 1}/n, with almost perfect occupation of the 2d octahedral site with the transition metals, while all Sb{sup 5+} are randomly distributed in a 2c octahedral site. The saturation magnetization in hysteresis loops indicates that the samples are ferrimagnetic throughout all the series. Virgin magnetization curves lie outside hysteresis loops at low temperatures and thermal evolution of H{sub m} – defined as the inflection point of these curves – follows the de Almeida–Thouless dependence for x≠0. This spin glass like behavior below 30 K is also supported by thermal evolution of the coercivity, which follows an exponential law typical of magnetic clusters, not found in the pure Ni{sup 2+} perovskite, x=0 extreme. - Graphical abstract: Display Omitted - Author-Highlights: • We synthesized new double perovskites: La{sub 2}Ni{sub 4/3−x}Co{sub x}SbO{sub 6} (x=1/3, 2/3, 1). • The cations occupying octahedral sites are highly ordered in all samples. • Magnetic transition occurs as a consequence of superexchange paths. • Frustration is found and attributed to competition between different interactions.

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

Peculiarities of thermoelectric half-Heusler phase formation in Gd-Ni-Sb and Lu-Ni-Sb ternary systems

The phase equilibria in the Gd–Ni–Sb and Lu-Ni-Sb ternary systems were studied at 873 K by X-ray and metallographic analyses in the whole concentration range. The interaction of the elements in the Gd–Ni–Sb system results the formation of five ternary compounds at investigated temperature: Gd{sub 5}Ni{sub 2}Sb (Mo{sub 5}SiB{sub 2}-type), Gd{sub 5}NiSb{sub 2} (Yb{sub 5}Sb{sub 3}-type), GdNiSb (MgAgAs-type), Gd{sub 3}Ni{sub 6}Sb{sub 5} (Y{sub 3}Ni{sub 6}Sb{sub 5}-type), and GdNi{sub 0.72}Sb{sub 2} (HfCuSi{sub 2}-type). At investigated temperature the Lu-Ni-Sb system is characterized by formation of the LuNiSb (MgAgAs-type), Lu{sub 5}Ni{sub 2}Sb (Mo{sub 5}SiB{sub 2}-type), and Lu{sub 5}Ni{sub 0.56}Sb{sub 2.44} (Yb{sub 5}Sb{sub 3}-type) compounds. The disordering in the crystal structure of half-Heusler GdNiSb and LuNiSb was revealed by EPMA and studied by means of Rietveld refinement and DFT modeling. The performed electronic structure calculations are in good agreement with electrical transport property studies. - Graphical abstract: Crystal structure model and electron localization function of Lu{sub 5}Ni{sub 2}Sb. Display Omitted - Highlights: • Gd-Ni-Sb and Lu-Ni-Sb phase diagrams were constructed at 873 K. • GdNiSb and LuNiSb are characterized by disordered crystal structure. • Crystal structure optimization with DFT calculations confirmed crystal structure disorder in GdNiSb and LuNiSb.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Host-sensitized phosphorescence of Mn{sup 4+}, Pr{sup 3+,4+} and Nd{sup 3+} in MgAl{sub 2}Si{sub 2}O{sub 8}

Highlights: Black-Right-Pointing-Pointer The new red phosphors were synthesized in the MgAl{sub 2}Si{sub 2}O{sub 8} system. Black-Right-Pointing-Pointer These systems were characterized with DTA/TG, XRD, SEM and PL. Black-Right-Pointing-Pointer The excitation and emission mechanisms were explained. -- Abstract: Mn{sup 4+} doped and Pr{sup 3+,4+}, Nd{sup 3+} co-doped MgAl{sub 2}Si{sub 2}O{sub 8}-based phosphors were first of all synthesized about 1300 Degree-Sign C. They were characterized by thermogravimetry (TG), differential thermal analysis (DTA), X-ray powder diffraction (XRD), photoluminescence (PL) and scanning electron microscopy (SEM). The luminescence mechanism of the phosphors, which showed broad red emission bands in the range of 610-715 nm and had a different maximum intensity when activated by UV illumination, was discussed. Such a red emission can be attributed to the intrinsic d-d transitions of Mn{sup 4+}.

36 MATERIALS SCIENCE↗