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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Study on Kinetic Mechanism of Bastnaesite Concentrates Decomposition Using Calcium Hydroxide

The thermal decomposition of bastnaesite concentrates using calcium hydroxide was studied. Calcium hydroxide can effectively inhibit the emission of fluorine during roasting by transforming it to calcium fluoride. The decomposition rate increased with increasing reaction temperature and amount of calcium hydroxide. The decomposition kinetics were investigated. The decomposition reaction was determined to be a heterogeneous gas–solid reaction, and it followed an unreacted shrinking core model. By means of the integrated rate equation method, the reaction was proven to be kinetically first order. Different reaction models were fit to the experimental data to determine the reaction control process. The chemical reaction at the phase interface controlled the reaction rate in the temperatures ranging from 673 K to 773 K (400 °C to 500 °C) with an apparent activation energy of 82.044 kJ·mol{sup −1}. From 773 K to 973 K (500 °C to 700 °C), diffusion through the solid product’s layer became the determining step, with a lower activation energy of 15.841 kJ·mol{sup −1}.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Metastable formation and disordering kinetics of body-centered orthorhombic CrNi 2 laths in a Cr-Ni binary alloy

Chromium (Cr) alloys combine low density with high-temperature strength but suffer from brittleness and rapid softening. Body-centered orthorhombic (BCO) CrNi 2 laths have been shown to improve Cr-alloy high-temperature strength retention, yet their thermal stability and transformation behavior remain unclear. CrNi 2 conventionally forms through long-range ordering from a face-centered cubic (FCC) phase. Using multiscale microscopy and neutron diffraction, we show that CrNi 2 instead nucleates from a body-centered cubic (BCC) matrix, in a binary Cr 85 Ni 15 alloy. Despite aging above the equilibrium ordering temperature, CrNi 2 persists for ∼220 h at 760 °C before fully disordering, indicating sluggish transformation kinetics. The formation and decomposition follow differing transformation pathways (BCC → CrNi 2 → FCC), revealing kinetic asymmetry not captured by equilibrium Cr-Ni phase diagrams. In conclusion, these findings redefine the transformation behavior of CrNi 2 , establish its metastable kinetic window, and suggest alloying strategies to stabilize CrNi 2 for precipitation strengthening of high-temperature Cr-alloys.

CrNi2 transformation kinetics↗
DOE OSTI2014

Low temperature synthesis of Ru–Cu alloy nanoparticles with the compositions in the miscibility gap

A complex salt [Ru(NH{sub 3}){sub 5}Cl][Cu(C{sub 2}O{sub 4}){sub 2}H{sub 2}O]—the precursor of nanoalloys combining ruthenium and copper was prepared. It crystallizes in the monoclinic space group P2{sub 1}/n. Thermal properties of the prepared salt were examined in different atmospheres (helium, hydrogen, oxygen). Thermal decomposition of the precursor in inert atmosphere was thoroughly examined and the intermediate products were characterized. Experimental conditions for preparation of copper-rich (up to 12 at% of copper) metastable solid solution Cu{sub x}Ru{sub 1−x} (based on Ru structure) were optimized, what is in sharp contrast to the bimetallic miscibility gap known for the bulk counterparts in a wide composition range. Catalytic properties of copper–ruthenium oxide composite were tested in catalytic oxidation of CO. - Highlights: • We synthesized new precursor of CuRu metastable nanoalloys. • Thermal properties of the prepared salt were examined in different atmospheres. • Thermodestruction mechanism of precursor are studied. • Cu{sub 0.12}Ru{sub 0.88} nanoalloy with the compositions in the miscibility gap is obtained. • Catalytic conversion of CO on copper–ruthenium oxide composite were examined.

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

Advanced solvent based methods for molecular characterization of soil organic matter by high-resolution mass spectrometry

Soil organic matter (SOM) a complex, heterogeneous mixture of above and belowground plant litter and animal and microbial residues at various degrees of decomposition, is a key reservoir for carbon (C) and nutrient biogeochemical cycling in soil based ecosystems. A limited understanding of the molecular composition of SOM limits the ability to routinely decipher chemical processes within soil and predict accurately how terrestrial carbon fluxes will response to changing climatic conditions and land use. To elucidate the molecular-level structure of SOM, we selectively extracted a broad range of intact SOM compounds by a combination of different organic solvents from soils with a wide range of C content. Our use of Electrospray ionization (ESI) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) and a suite of solvents with varying polarity significantly expands the inventory of the types of organic molecules present in soils. Specifically, we found that hexane is selective for lipid-like compounds with very low O:C ratios; water was selective for carbohydrates with high O:C ratios; acetonitrile preferentially extracts lignin, condensed structures, and tannin poly phenolic compounds with O:C > 0.5; methanol has higher selectivity towards compounds characterized with low O:C < 0.5; and hexane, MeOH, ACN and water solvents increase the number and types of organic molecules extracted from soil for a broader range of chemically diverse soil types. Our study of SOM molecules by ESI-FTICR MS revealed new insight into the molecular-level complexity of organics contained in soils.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Microwave-Based Synthesis of Functional Morphological Variants and Carbon Nanotube-Based Composites of VS 4 for Electrochemical Applications

A novel facile, fast, and efficient microwave-assisted method was developed to synthesize a number of diverse nanostructured motifs (ranging from nanorods to nanoflowers) of VS 4 along with its associated composite heterostructures, VS 4 /multi-walled carbon nanotube (MWNT; i.e., multi-walled carbon nanotubes). Specifically, we have probed and correlated the effects of a number of specific experimental variables, including primarily precursor, solvent, temperature, and time. We noted that nanorods formed more readily with VO(acac) 2 as the vanadium precursor and n-methyl-2-pyrrolidone (NMP) as a polar reaction solvent. By contrast, we determined that hierarchical three-dimensional (3D) nanoflower-like assemblies, ranging in size from 100 to 200 nm in average diameter, could be controllably synthesized by using Na 3 VO 4 as the vanadium precursor and an aqueous water: polar solvent mixture as the reaction medium. We also observed that VS 4 disintegrates, when in the presence of either air, solution, or a combination of these environments, and established that the extent of VS4 nanorod decomposition could be almost fully prevented by storage under nitrogen. From an application’s perspective, our VS 4 is electrochemically active and shows behavior, consistent with the literature. In particular, as compared with pristine VS 4 nanorods alone, we observed enhanced electrochemical activity with (i) 3D hierarchical flower-like motifs, (ii) unique necklace-like VS 4 nanorod–MWNT composites, and (iii) samples in which as-prepared VS4 nanorods had been annealed. Moreover, we found that the rational application of specific physical and chemical processing treatments, such as (i) thermal annealing to improve crystallinity, (ii) the addition of MWNTs to form conductive composites, and (iii) the evolution of morphology from one-dimensional (1D) nanorods to more complex 3D nanoflowers, was favorable to the resulting electrochemical performance with respect to increasing stability and reversibility.

25 ENERGY STORAGE↗
DOE OSTI2013

Thermal Properties in the MgAl2O4-Al2O3 System

Compositional effects on the thermal diffusivity in the MgAl2O4-Al2O3 system were studied. The lowest thermal diffusivity, 0.0258 +/-5% cm/s, was measured between 79.8 and 83.9 wt% Al2O3 quenched from various temperatures between 1500 and 1700C. All of the chemistries in this range extend past the solvus, but still form a singe super-saturated spinel solid solution, regardless of quenching tempeature. A super-saturated metastable solid solution region was observed at 1500, 1600, and 1700C extending to 83.9, 85.2, and 87.1 wt% Al2O3, respectively. Beyond 83.9% Al2O3 a significant increase in thermal diffusivity, 11.7%, was observed and its attributed to precipiation of Al2O3 through spinodal decomposition.

Wilkerson, Dr. Kelley R.↗
DOE OSTI2013

THE LOW-LUMINOSITY END OF THE RADIUS-LUMINOSITY RELATIONSHIP FOR ACTIVE GALACTIC NUCLEI

We present an updated and revised analysis of the relationship between the H{beta} broad-line region (BLR) radius and the luminosity of the active galactic nucleus (AGN). Specifically, we have carried out two-dimensional surface brightness decompositions of the host galaxies of nine new AGNs imaged with the Hubble Space Telescope Wide Field Camera 3. The surface brightness decompositions allow us to create ''AGN-free'' images of the galaxies, from which we measure the starlight contribution to the optical luminosity measured through the ground-based spectroscopic aperture. We also incorporate 20 new reverberation-mapping measurements of the H{beta} time lag, which is assumed to yield the average H{beta} BLR radius. The final sample includes 41 AGNs covering four orders of magnitude in luminosity. The additions and updates incorporated here primarily affect the low-luminosity end of the R{sub BLR}-L relationship. The best fit to the relationship using a Bayesian analysis finds a slope of {alpha}= 0.533{sup +0.035}{sub -0.033}, consistent with previous work and with simple photoionization arguments. Only two AGNs appear to be outliers from the relationship, but both of them have monitoring light curves that raise doubt regarding the accuracy of their reported time lags. The scatter around the relationship is found to be 0.19 {+-} 0.02 dex, but would be decreased to 0.13 dex by the removal of these two suspect measurements. A large fraction of the remaining scatter in the relationship is likely due to the inaccurate distances to the AGN host galaxies. Our results help support the possibility that the R{sub BLR}-L relationship could potentially be used to turn the BLRs of AGNs into standardizable candles. This would allow the cosmological expansion of the universe to be probed by a separate population of objects, and over a larger range of redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Exploiting sparsity for the min k -partition problem

The minimum k-partition problem is a challenging combinatorial problem with a diverse set of applications ranging from telecommunications to sports scheduling. It generalizes the max-cut problem and has been extensively studied since the late sixties. Strong integer formulations proposed in the literature suffer from a large number of constraints and variables. Here, we introduce two more compact integer linear and semidefinite reformulations that exploit the sparsity of the underlying graph and develop theoretical results leveraging the power of chordal decomposition. Numerical experiments show that the new formulations improve upon state-of-the-art.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

First-Principles-Based Study of the Decomposition of Phenol and Hydroquinone on Pt(111) Combined with Quantitative Information from XPS Spectra to Address the Impact of Coverage and Number of Hydroxyl Functional Groups

A combined first-principles-based and experimental X-ray photoelectron spectroscopy approach was used to investigate the thermal decomposition of two model biofuel compounds, phenol and hydroquinone, on Pt(111) at both low and high coverages. The DFT-based approach yields adsorption geometries and energies, activation barriers and core-level binding energy shifts for C 1s and O 1s. Increasing the coverage in the theoretical model leads to slight shifts in core-level binding energies─toward higher values for C 1s and lower values for O 1s. It also alters the energy profiles of the decomposition reaction pathway, resulting in weaker adsorption energies and changes in both reaction and activation barriers. At low temperatures, we observe a multilayer for phenol and hydroquinone upon adsorption, with desorption occurring at 200 and 270 K, respectively. Following desorption of the multilayer, decomposition proceeds via initial O–H bond scission, followed by two parallel pathways involving either C–H or C–C bond scission, whereby in the case of phenol C–H bond scission occurs first. Here, we further provide characteristic core level binding energies by theoretical calculations that are subsequently used in experimental analyses, establishing a reference database for key spectra of phenolic functionalities applicable to a range of catalytic reactions.

09 BIOMASS FUELS↗
DOE OSTI2015

Synthesis of phase-pure and monodisperse iron oxide nanoparticles by thermal decomposition

We present a comprehensive template for the design and synthesis of iron oxide nanoparticles with control over size, size distribution, phase, and resulting properties. Monodisperse superparamagnetic iron oxide nanoparticles were synthesized by thermal decomposition of three different iron containing precursors (iron oleate, iron pentacarbonyl, and iron oxyhydroxide) in organic solvents under a variety of synthetic conditions. We compare the suitability of these three kinetically controlled synthesis protocols, which have in common the use of iron oleate as a starting precursor or reaction intermediate, for producing nanoparticles with specific size and magnetic properties. Monodisperse particles were produced over a tunable range of sizes from approximately 2-30 nm. Reaction parameters such as precursor concentration, addition of surfactant, temperature, ramp rate, and time were adjusted to kinetically control size and size-distribution. In particular, large quantities of excess surfactant (up to 25:1 molar ratio) alter reaction kinetics and result in larger particles with uniform size; however, there is often a trade-off between large particles and a narrow size distribution. Iron oxide phase is also critical for establishing magnetic properties. As an example, we show the importance of obtaining the required iron oxide phase for application to Magnetic Particle Imaging (MPI), and describe how phase purity can be controlled.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2022

Dynamic mode decomposition with core sketch

With the increase in collected data volumes, either from experimental measurements or high fidelity simulations, there is an ever-growing need to develop computationally efficient tools to process, analyze, and interpret these datasets. Modal analysis techniques have gained great interest due to their ability to identify patterns in the data and extract valuable information about the system being considered. Dynamic mode decomposition (DMD) relies on elements of the Koopman approximation theory to compute a set of modes, each associated with a fixed oscillation frequency and a decay/growth rate. Extracting these details from large datasets can be computationally expensive due to the need to implement singular value decomposition of the input data matrix. Sketching algorithms have become popular in numerical linear algebra where statistical theoretic approaches are utilized to reduce the cost of major operations. A sketch of a matrix is another matrix, which is significantly smaller, but still sufficiently approximates the original system. We put forth an efficient DMD framework, SketchyDMD, based on a core sketching algorithm that captures information about the range and corange (their mutual relationship) of input data. The proposed sketching-based framework can accelerate various portions of the DMD routines, compared to classical methods that operate directly on the raw input data. We conduct numerical experiments using the spherical shallow water equations as a prototypical model in the context of geophysical flows. In conclusion, we show that the proposed SketchyDMD is superior to existing randomized DMD methods that are based on capturing only the range of the input data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

ETG turbulence in a tokamak pedestal

This paper explores the fundamental characteristics of electron-temperature-gradient (ETG)-driven turbulence in the tokamak pedestal. The extreme gradients in the pedestal produce linear instabilities and nonlinear turbulence that are distinct from the corresponding ETG phenomenology in the core plasma. The linear system exhibits multiple (greater than ten) unstable eigenmodes at each perpendicular wave vector, representing different toroidal and slab branches of the ETG instability. Proper orthogonal decomposition of the nonlinear fluctuations reveals no clear one-to-one correspondence between the linear and nonlinear modes for most wave vectors. Moreover, nonlinear frequencies deviate strongly from those of the linear instabilities, with spectra peaking at positive frequencies, which is opposite the sign of the ETG instability. The picture that emerges is one in which the linear properties are preserved only in a narrow range of k-space. Outside this range, nonlinear processes produce strong deviations from both the linear frequencies and eigenmode structures. This is interpreted in the context of critical balance, which enforces alignment between the parallel scales and fluctuation frequencies. We also investigate the nonlinear saturation processes. We observe a direct energy cascade from the injection scale to smaller scales in both perpendicular directions. However, in the bi-normal direction, there is also nonlocal inverse energy transfer to larger scales. Neither streamers nor zonal flows dominate the saturation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Exclusive η electroproduction at W > 2 GeV with CLAS and transversity generalized parton distributions

The cross section of the exclusive η electroproduction reaction ep → e'p'η was measured at Jefferson Laboratory with a 5.75 GeV electron beam and the CLAS detector. Differential cross sections d 4 σ/dtdQ 2 dx B dΦ η and structure functions σ U = σ T + εσ L , σ TT , and σ LT , as functions of t, were obtained over a wide range of Q 2 and x B . The η structure functions are compared with those previously measured for π 0 at the same kinematics. At low t, both π 0 and η are described reasonably well by generalized parton distributions (GPDs) in which chiral-odd transversity GPDs are dominant. As a result, the π 0 and η data, when taken together, can facilitate the flavor decomposition of the transversity GPDs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Analysis Of Condensate Samples In Support Of The Antifoam Degradation Study

The degradation of Antifoam 747 to form flammable decomposition products has resulted in declaration of a Potential Inadequacy in the Safety Analysis (PISA) for the Defense Waste Processing Facility (DWPF). Savannah River National Laboratory (SRNL) testing with simulants showed that hexamethyldisiloxane (HMDSO), trimethylsilanol (TMS), and 1-propanal are formed in the offgas from the decomposition of the antifoam. A total of ten DWPF condensate samples from Batch 735 and 736 were analyzed by SRNL for three degradation products and additional analytes. All of the samples were analyzed to determine the concentrations of HMDSO, TMS, and propanal. The results of the organic analysis found concentrations for propanal and HMDSO near or below the detection limits for the analysis. The TMS concentrations ranged from below detection to 11 mg/L. The samples from Batch 736 were also analyzed for formate and oxalate anions, total organic carbon, and aluminum, iron, manganese, and silicon. Most of the samples contained low levels of formate and therefore low levels of organic carbon. These two values for each sample show reasonable agreement in most cases. Low levels of all the metals (Al, Fe, Mn, and Si) were present in most of the samples.

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

ANALYSIS OF CONDENSATE SAMPLES IN SUPPORT OF THE ANTIFOAM DEGRADATION STUDY

The degradation of Antifoam 747 to form flammable decomposition products has resulted in declaration of a Potential Inadequacy in the Safety Analysis (PISA) for the Defense Waste Processing Facility (DWPF). Savannah River National Laboratory (SRNL) testing with simulants showed that hexamethyldisiloxane (HMDSO), trimethylsilanol (TMS), and 1-propanal are formed in the offgas from the decomposition of the antifoam. A total of ten DWPF condensate samples from Batch 735 and 736 were analyzed by SRNL for three degradation products and additional analytes. All of the samples were analyzed to determine the concentrations of HMDSO, TMS, and propanal. The results of the organic analysis found concentrations for propanal and HMDSO near or below the detection limits for the analysis. The TMS concentrations ranged from below detection to 11 mg/L. The samples from Batch 736 were also analyzed for formate and oxalate anions, total organic carbon, and aluminum, iron, manganese, and silicon. Most of the samples contained low levels of formate and therefore low levels of organic carbon. These two values for each sample show reasonable agreement in most cases. Low levels of all the metals (Al, Fe, Mn, and Si) were present in most of the samples.

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

Thermal conversion of municipal solid waste via hydrothermal carbonization: Comparison of carbonization products to products from current waste management techniques

Highlights: Black-Right-Pointing-Pointer Hydrothermal carbonization (HTC) is a novel thermal conversion process. Black-Right-Pointing-Pointer HTC converts wastes into value-added resources. Black-Right-Pointing-Pointer Carbonization integrates majority of carbon into solid-phase. Black-Right-Pointing-Pointer Carbonization results in a hydrochar with high energy density. Black-Right-Pointing-Pointer Using hydrochar as an energy source may be beneficial. - Abstract: Hydrothermal carbonization (HTC) is a novel thermal conversion process that may be a viable means for managing solid waste streams while minimizing greenhouse gas production and producing residual material with intrinsic value. HTC is a wet, relatively low temperature (180-350 Degree-Sign C) thermal conversion process that has been shown to convert biomass to a carbonaceous residue referred to as hydrochar. Results from batch experiments indicate HTC of representative waste materials is feasible, and results in the majority of carbon (45-75% of the initially present carbon) remaining within the hydrochar. Gas production during the batch experiments suggests that longer reaction periods may be desirable to maximize the production of energy-favorable products. If using the hydrochar for applications in which the carbon will remain stored, results suggest that the gaseous products from HTC result in fewer g CO{sub 2}-equivalent emissions than the gases associated with landfilling, composting, and incineration. When considering the use of hydrochar as a solid fuel, more energy can be derived from the hydrochar than from the gases resulting from waste degradation during landfilling and anaerobic digestion, and from incineration of food waste. Carbon emissions resulting from the use of the hydrochar as a fuel source are smaller than those associated with incineration, suggesting HTC may serve as an environmentally beneficial alternative to incineration. The type and extent of environmental benefits derived from HTC will be dependent on hydrochar use/the purpose for HTC (e.g., energy generation or carbon storage).

09 BIOMASS FUELS↗
DOE OSTI2023

Mechanistic understanding of aging behaviors of critical-material-free Li 4 Ti 5 O 12 //LiNi 0.9 Mn 0.1 O 2 cells with fluorinated carbonate-based electrolytes for safe energy storage with ultra-long life span

Behind-the-meter storage (BTMS) systems - a viable method to minimize potential risk of blackout events and stabilize the grid - require a different type of cost-effective energy storage with excellent safety, ultra-long (>20 years) cycle life and reasonable energy density compared that of electric vehicles. To increase the energy density and reduce the cost of a long-term cyclable lithium-titanate-based cell, it is required to employ a critical-material-free high voltage cathode and an electrolyte with good electrochemical and transport properties. In this report the long-term electrochemical performance and behaviors of selected critical-material-free Li 4 Ti 5 O 12 (LTO)//LiNi 0.9 Mn 0.1 O 2 (LNMO) full cells for BTMS applications are evaluated and analyzed in the optimized voltage range of 1.4-2.7 V at 45 degrees C with different fluorinated carbonate-based electrolytes. The fluoroethylene carbonate (FEC)-based electrolyte cell shows the highest capacity retention of 57.9% and Coulombic efficiency (CE) of 99.96% after 1000 cycles, potentially attributed to a dense, homogenous and less resistive LiF-rich solid-electrolyte interphase (SEI) layer formed on the surface of LTO that may mitigate electrolyte decomposition and maintain relatively low cell impedance during cycling. The 3,3,3-fluoroethylmethyl carbonate (F-EMC)-based electrolyte cell, however, presents the worst performance with lower capacity and a sharp decrease of CE, due to unstable and non-uniform SEI formation and continuous oxidative electrolyte decomposition. This mechanistic understanding of cell aging behaviors and failure mechanisms with detailed analysis of surface chemistry and electrode morphology can guide design of new electrode chemistries and electrolyte formulations for the development of BTMS batteries.

25 ENERGY STORAGE↗