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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Kinetics of the Toluene Reaction with OH Radical

We calculated the kinetics of chemical activation reactions of toluene with hydroxyl radical in the temperature range from 213 K to 2500 K and the pressure range from 10 Torr to the high-pressure limit by using multistructural variational transition state theory with the small-curvature tunneling approximation (MS-CVT/SCT) and using the system-specific quantum Rice-Ramsperger-Kassel method. The reactions of OH with toluene are important elementary steps in both combustion and atmospheric chemistry, and thus it is valuable to understand the rate constants both in the high-pressure, high-temperature regime and in the low-pressure, low-temperature regime. Under the experimental pressure conditions, the theoretically calculated total reaction rate constants agree well with the limited experimental data, including the negative temperature dependence at low temperature. We find that the effect of multistructural anharmonicity on the partition functions usually increases with temperature, and it can change the calculated reaction rates by factors as small as 0.2 and as large as 4.2. We also find a large effect of anharmonicity on the zero-point energies of the transition states for the abstraction reactions. We report that abstraction of H from methyl should not be neglected in atmospheric chemistry, even though the low-temperature results are dominated by addition. We calculated the product distribution, which is usually not accessible to experiments, as a function of temperature and pressure.

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

Control of Ionomer Distribution in Roll-to-Roll Coated Fuel Cell Catalyst Layers

Fuel cell catalyst layers are a complex mixture of catalyst particles and ion-conducting polymers. The performance of catalyst layers is highly dependent on microstructure, which must balance proton and electron conduction with gas transport. As fuel cells transition from the laboratory to industrial production for vehicles and other applications, there is a need to understand how manufacturing processes impact the microstructure and, ultimately, the performance of catalyst layers. In this work, we have focused on the roll-to-roll coating of catalyst layers for proton exchange membrane fuel cells. The catalyst layers are responsible for the electrochemical reactions that enable power production. In these devices the catalyst is commonly a Pt nanoparticle supported on porous carbon blacks. The ion conducting polymer, or ionomer, is typically a perfluorosulfonic acid. The most common being Nafion. To fabricate the catalyst layer, the catalyst particles are dispersed in an ink with the ionomer and cast to form the catalyst layer. Commonly, laboratory samples are prepared using spray coating or hand painting, which effectively coat many thin layers to achieve the desired catalyst layer thickness. This creates catalyst layers with uniform distributions of materials throughout the thickness of the full catalyst layer. In contrast, roll-to-roll methods, like slot die, gravure or screen printing, coat the catalyst layer as a single wet film. As the film dries, ink constituents are able to segregate, leading to a heterogeneous distribution of materials through the thickness of the layer. It is also known that the choice of solvent and drying rate can affect the morphology of the catalyst layer. Thus, there is a need to understand how ink formulation and the drying process influence the distribution of materials and catalyst layer morphology. Here, we have explored the influence of solvent and drying rate on morphology of roll-to-roll coated catalyst layers. We show the development of the Kelvin probe method as a rapid screening technique for qualitative analysis of ionomer distribution. We also utilize nano X-ray computed tomography to visualize electrode structure and to quantify particle-size and pore-size distributions, thickness-dependent ionomer distribution, tortuosity, and effective transport properties. We find that solvent has a strong influence on ionomer distribution, with less of an effect on porosity. Conversely, drying temperature has a strong influence on porosity, but less influence on ionomer distribution. Finally, we utilize in situ fuel cell performance testing and other advanced diagnostics to quantify the impact of catalyst layer properties on fuel cell performance and demonstrate that roll-to-roll coating is capable of coating high performance catalyst layers in multi-meter lengths.

14 SOLAR ENERGY↗
DOE OSTI2020

Ship-based measurements of ice nuclei concentrations over the Arctic, Atlantic, Pacific and Southern oceans

Ambient concentrations of ice-forming particles measured during ship expeditions are collected and summarised with the aim of determining the spatial distribution and variability in ice nuclei in oceanic regions. The presented data from literature and previously unpublished data from over 23 months of ship-based measurements stretch from the Arctic to the Southern Ocean and include a circumnavigation of Antarctica. In comparison to continental observations, ship-based measurements of ambient ice nuclei show 1 to 2 orders of magnitude lower mean concentrations. To quantify the geographical variability in oceanic areas, the concentration range of potential ice nuclei in different climate zones is analysed by meridionally dividing the expedition tracks into tropical, temperate and polar climate zones. We find that concentrations of ice nuclei in these meridional zones follow temperature spectra with similar slopes but vary in absolute concentration. Typically, the frequency with which specific concentrations of ice nuclei are observed at a certain temperature follows a log-normal distribution. A consequence of the log-normal distribution is that the mean concentration is higher than the most frequently measured concentration. Finally, the potential contribution of ship exhaust to the measured ice nuclei concentration on board research vessels is analysed as function of temperature. We find a sharp onset of the influence at approximately -36 °C but none at warmer temperatures that could bias ship-based measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Stochastic density functional theory combined with Langevin dynamics for warm dense matter

Here, this study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic complexity exhibits nearly linear scaling with system size and is inversely proportional to the temperature. Additionally, a linear-scaling stochastic approach is introduced to assess the Kubo-Greenwood conductivity, demonstrating exceptional stability for dc conductivity. Utilizing the developed tools, we investigate the equation of state, radial distribution, and electronic conductivity of hydrogen at a temperature of 30 000 K. As for the radial distribution functions, we reveal a transition of hydrogen from gaslike to liquidlike behavior as its density exceeds 4 g/cm 3 . As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7 eV, which may be an additional signature of a gas-liquid transition in hydrogen at 30 000 K.

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

Microstructure and Tensile Properties of the Fe-32%Ni-4%Co Alloy During Cryorolling and Subsequent Annealing

The Fe-32%Ni-4%Co alloy was cryorolled to produce thickness reductions of 10, 40, 60 and 90%; then, the strips with a final thickness of 0.52 mm were annealed at 893, 923 and 943 K for different soaking times. The x-ray diffraction measurements indicated that both thermally induced α′-martensite (α′-M) and deformation-induced α′-M were present in the tested alloy. The thermally induced α′-M was mainly lath-shaped, while the morphology of the deformation-induced α′-M gradually changed from lath-shaped to irregular-shaped according to transmission electron microscopy observations. After the 90% reduction due to cryorolling, the total volume fraction of α′-M reached 75.6%, and the average ultimate tensile strength (UTS{sub av.}) was significantly improved from 430.3 to 1306.8 MPa. Upon subsequent annealing at 923 K for 5 min, the tested alloy mainly consisted of a large number of fine grains and a few coarse grains (CGs). In addition, several deformed structures were also observed. As the annealing time increased to 10 and 30 min, the fraction of CGs increased, and a bimodal grain size distribution was obtained, while the deformed structures were still present. The temperature of the reverse phase transformation of α′-M → γ was lower than the recrystallization temperature, which may be the main reason for the bimodal grain distribution. With this bimodal grain structure, the alloy exhibited a combination tensile strength of 543.3 MPa and an average elongation of 34.1%.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular understanding of new-particle formation from α-pinene between -50 and +25 °C

Abstract. Highly oxygenated organic molecules (HOMs) contribute substantially to the formation and growth of atmospheric aerosol particles, which affect air quality, human health and Earth's climate. HOMs are formed by rapid, gas-phase autoxidation of volatile organic compounds (VOCs) such as α-pinene, the most abundant monoterpene in the atmosphere. Due to their abundance and low volatility, HOMs can play an important role in new-particle formation (NPF) and the early growth of atmospheric aerosols, even without any further assistance of other low-volatility compounds such as sulfuric acid. Both the autoxidation reaction forming HOMs and their NPF rates are expected to be strongly dependent on temperature. However, experimental data on both effects are limited. Dedicated experiments were performed at the CLOUD (Cosmics Leaving OUtdoor Droplets) chamber at CERN to address this question. In this study, we show that a decrease in temperature (from +25 to -50°C) results in a reduced HOM yield and reduced oxidation state of the products, whereas the NPF rates (J1.7 nm) increase substantially. Measurements with two different chemical ionization mass spectrometers (using nitrate and protonated water as reagent ion, respectively) provide the molecular composition of the gaseous oxidation products, and a two-dimensional volatility basis set (2D VBS) model provides their volatility distribution. The HOM yield decreases with temperature from 6.2 % at 25°C to 0.7 % at -50°C. However, there is a strong reduction of the saturation vapor pressure of each oxidation state as the temperature is reduced. Overall, the reduction in volatility with temperature leads to an increase in the nucleation rates by up to 3 orders of magnitude at -50°C compared with 25°C. In addition, the enhancement of the nucleation rates by ions decreases with decreasing temperature, since the neutral molecular clusters have increased stability against evaporation. The resulting data quantify how the interplay between the temperature-dependent oxidation pathways and the associated vapor pressures affect biogenic NPF at the molecular level. Our measurements, therefore, improve our understanding of pure biogenic NPF for a wide range of tropospheric temperatures and precursor concentrations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Structural, Bulk Permittivity, and Magnetic Properties of Lead-Free Electronic Material: Ba{sub 1}Bi{sub 1}Cu{sub 1}Fe{sub 1}Ni{sub 1}Ti{sub 3}O{sub 12}

In this report, Ba{sub 1}Bi{sub 1}Cu{sub 1}Fe{sub 1}Ni{sub 1}Ti{sub 3}O{sub 12} (BBCFNTO termed further) ceramics were synthesized using a conventional ceramic processing route. The formation of multiple phases has been confirmed from by the XRD pattern at room temperature. The surface micrograph indicates the uniform distribution of grains with distinct grain boundary. The co-relation between the impedance and dielectric parameters was realized by using a phase sensitive meter over a good temperature and frequency range. The temperature- and frequency-dependent dielectric properties are linked to the conduction mechanism. The dielectric constant (K) and loss (tanδ) are increased sharply at high-temperature region, which is expected to be the onset of dipolar relaxation phenomena. The contribution of grain boundary (GBs) and grain (Gs) effects can be identified using the complex impedance spectroscopy. This synthesized material is investigated to model multifunctional devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Evaluating the Performance Envelope of Axial Flow HEPA Filter Designs - 17466

Nuclear grade high efficiency particulate air (HEPA) filters are routinely employed as the final control element in confinement ventilation systems. Approximately 6000 nuclear grade HEPA filters are purchased each year for use in the Department of Energy National Nuclear Security Administration (DOE/NNSA) complex. The traditional HEPA filter utilizes a pleated filter medium of fibrous glass that has been produced in a manner analogous to manufacturing paper. Containment ventilation systems are designed to condition the air-stream (temperature, relative humidity, moisture, particle size distribution of aerosols, and aerosol concentration) to levels and conditions that fibrous glass HEPA filters can handle. Axial Flow filters can be purchased with physical separators or embossed medium to maintain proper pleat geometry. Separator-less designs use media embossed with a corrugation pattern to retain pleat geometry. At least some versions of the separator-less filter packs have demonstrated unexpected and rapid failure under slightly elevated temperature and humidity conditions. The effects of age on HEPA filter performance have been a concern for at least two decades. A combination of physical evaluation of aged filter media and a review of filter failure records resulted in Appendix C of the Nuclear Air Cleaning Handbook (NACH), Determination of HEPA Filter Life. Mississippi State University is conducting studies to more clearly identify the operating envelope of separator and separator-less designs of ASME AG-1 Section FC axial flow HEPA filters under a set of generic design basis conditions. A parallel study is also being conducted to evaluate the effects of age on fibrous glass HEPA filters. Activities described in this paper have been conducted under Institute for Clean Energy Technology (ICET's) NQA-1 nuclear quality assurance program approved by DOE-EM. Testing meets the requirements of EM Quality Assurance Program (QAP) EM-QA-001, Rev. 1, June 11, 2012 that includes the applicable requirements of NQA-1-2008/2009a and DOE Order 414.1D. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2017

Quasielastic and low-energy inelastic neutron scattering study of HoCrO 3 by high resolution time-of-flight neutron spectroscopy

In order to understand the origin of the huge quasielastic magnetic scattering observed previously with a back-scattering neutron spectrometer, we have re-investigated in this paper the low energy excitations in HoCrO 3 by inelastic neutron scattering in a much wider energy range with time-of-flight neutron spectrometers. The inelastic signals are due to the excitations between the ground state doublet of the Ho ion. The quasielastic signal is due to the fluctuation of the disordered Ho moments. At low temperature the intensity of quasielastic scattering is small. It starts increasing as the temperature increases above 30 K. At the same temperature, the elastic intensity due to Ho moment ordering decreases in a similar way. This observation strengthens the hypothesis that the quasielastic scattering is due the fluctuations of the disordered Ho moments. The time scale of fluctuations has been determine from the quasielastic scattering and was found to vary from about 22 ps at T = 70 K to about 2.5 ps at T = 160 K. Finally, the stretched exponential line shape indicates a distribution of decay rates at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Global soil consumption of atmospheric carbon monoxide: an analysis using a process-based biogeochemistry model

Carbon monoxide (CO) plays an important role in controlling the oxidizing capacity of the atmosphere by reacting with OH radicals that affect atmospheric methane (CH 4 ) dynamics. We develop a process-based biogeochemistry model to quantify the CO exchange between soils and the atmosphere with a 5 min internal time step at the global scale. The model is parameterized using the CO flux data from the field and laboratory experiments for 11 representative ecosystem types. The model is then extrapolated to global terrestrial ecosystems using monthly climate forcing data. Global soil gross consumption, gross production, and net flux of the atmospheric CO are estimated to be from -197 to -180, 34 to 36, and -163 to -145 Tg CO yr -1 (1 Tg = 10 12 g), respectively, when the model is driven with satellite-based atmospheric CO concentration data during 2000–2013. Tropical evergreen forest, savanna and deciduous forest areas are the largest sinks at 123 Tg CO yr -1 . The soil CO gross consumption is sensitive to air temperature and atmospheric CO concentration, while the gross production is sensitive to soil organic carbon (SOC) stock and air temperature. By assuming that the spatially distributed atmospheric CO concentrations (~ 128 ppbv) are not changing over time, the global mean CO net deposition velocity is estimated to be 0.16–0.19 mm s -1 during the 20th century. Under the future climate scenarios, the CO deposition velocity will increase at a rate of 0.0002–0.0013 mm s -1 yr -1 during 2014–2100, reaching 0.20–0.30 mm s -1 by the end of the 21st century, primarily due to the increasing temperature. Areas near the Equator, the eastern US, Europe and eastern Asia will be the largest sinks due to optimum soil moisture and high temperature. The annual global soil net flux of atmospheric CO is primarily controlled by air temperature, soil temperature, SOC and atmospheric CO concentrations, while its monthly variation is mainly determined by air temperature, precipitation, soil temperature and soil moisture.

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

Ecological niche and species distribution modelling of sea stars along the Pacific Northwest continental shelf

Abstract Aim Populations of several sea star species were devastated by a disease in 2013–2014 from Alaska to Baja California. However, their exact distributions and ecological requirements are unknown and better knowledge could help identify populations that are at risk. This study aimed to assess patterns of distribution and determine ecological requirements of several sea star species affected by the disease. Location Continental shelf from southern Washington State to northern California, USA . Methods A large occurrence dataset (5385 data points) of 11 taxa was gathered from bottom trawl surveys and underwater video footage, along with data for 13 oceanographic and seafloor environmental parameters. Species distribution modelling ( Maxent ) and ecological niche (outlying mean index) analyses were applied to these biotic and abiotic datasets. Results Each species showed contrasting ecological niches and modelled distributions, the main explanatory factors being depth, temperature, salinity, sediment mean grain size and the presence of rocky outcrops. Despite these species being recorded from Alaska to California, some sea stars showed very narrow distributions, whereas other taxa were widely distributed in the whole area. Main conclusions The modelled ecological niches and distributions of these 11 sea star taxa showed a high degree of differentiation. Because intertidal and shallow subtidal populations were drastically affected by the 2013–2014 disease, recovery will depend on health of subtidal populations and the ability of the species to disperse and recolonize shallower areas. Our study will serve as a useful reference of the species distributions before the disease started. This distributional data and assessment of influential environmental factors will be valuable for future predictions or studies of the effects of bottom‐contact ocean‐use activities on sea star species as well as the effects of climate change. Understanding habitat conditions favourable for these species may be helpful in managing population recovery following disease outbreaks or other catastrophic events.

Hemery, Lenaïg G.↗
DOE OSTI2016

Development of a core coolant flow distribution calculation code for HTGRs - 18484

In order to ensure the thermal integrity of fuel in high temperature gas-cooled reactors (HTGRs), it is necessary that the maximum fuel temperature in the normal operation is to be lower than the thermal design target. In the core thermal-hydraulic design of block-type HTGRs, the maximum fuel temperature should be evaluated considering data such as thermal power, core geometry, power and neutron fluence distributions, and core coolant flow distribution. The core coolant flow distribution calculation code used in the design stage of High Temperature engineering Test Reactor (HTTR) presupposes to run on UNIX systems, and its operation and execution procedure are complicated and not user-friendly. Therefore, a new core coolant flow distribution calculation code with a user-friendly system such as simple and easy operations and execution procedures has been developed. In this paper, the outline of the new code is described and the simulation result of an out-of-pile test with one fuel column are shown as the first step of the code validation. The simulation results provide good agreement with the test one. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

X-ray Fluorescence Nanotomography of Single Bacteria with a Sub-15 nm Beam

Abstract X-ray Fluorescence (XRF) microscopy is a growing approach for imaging the trace element concentration, distribution, and speciation in biological cells at the nanoscale. Moreover, three-dimensional nanotomography provides the added advantage of imaging subcellular structure and chemical identity in three dimensions without the need for staining or sectioning of cells. To date, technical challenges in X-ray optics, sample preparation, and detection sensitivity have limited the use of XRF nanotomography in this area. Here, XRF nanotomography was used to image the elemental distribution in individual E . coli bacterial cells using a sub-15 nm beam at the Hard X-ray Nanoprobe beamline (HXN, 3-ID) at NSLS-II. These measurements were simultaneously combined with ptychography to image structural components of the cells. The cells were embedded in small (3–20 µm) sodium chloride crystals, which provided a non-aqueous matrix to retain the three-dimensional structure of the E . coli while collecting data at room temperature. Results showed a generally uniform distribution of calcium in the cells, but an inhomogeneous zinc distribution, most notably with concentrated regions of zinc at the polar ends of the cells. This work demonstrates that simultaneous two-dimensional ptychography and XRF nanotomography can be performed with a sub-15 nm beam size on unfrozen biological cells to co-localize elemental distribution and nanostructure simultaneously.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Ultrafast Silicon Photonics with Visible to Mid-Infrared Pumping of Silicon Nanocrystals

Dynamic optical control of infrared (IR) transparency and refractive index is achieved using boron-doped silicon nanocrystals excited with mid-IR optical pulses. Also, unlike previous silicon-based optical switches, large changes in transmittance are achieved without a fabricated structure by exploiting strong light coupling of the localized surface plasmon resonance (LSPR) produced from free holes of p-type silicon nanocrystals. The choice of optical excitation wavelength allows selectivity between hole heating and carrier generation through intraband or interband photoexcitation, respectively. Mid-IR optical pumping heats the free holes of p-Si nanocrystals to effective temperatures greater than 3500 K. Increases of the hole effective mass at high effective hole temperatures lead to a sub-picosecond change of the dielectric function resulting in a redshift of the LSPR, modulating mid-IR transmission by as much as 27% and increasing the index of refraction by more than 0.1 in the mid-IR. Low hole heat capacity dictates sub-picosecond hole cooling, substantially faster than carrier recombination, and negligible heating of the Si lattice, permitting mid-IR optical switching at terahertz repetition frequencies. Further, the energetic distribution of holes at high effective temperatures partially reverses the Burstein-Moss effect, permitting modulation of transmittance at telecommunications wavelengths. Lastly, the results presented here show that doped silicon, particularly in micro- or nanostructures, is a promising dynamic metamaterial for ultrafast IR photonics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Deformation behavior of annealed Cu64Zr36 metallic glass via molecular dynamics simulations

In the present work, we investigate the isothermal annealing process of Cu 64 Zr 36 metallic glass (MG) by means of molecular dynamics (MD) simulations, and characterize the compression properties under different temperatures and compressive rates. The pair distribution functions, the bond-orientational order, and the cluster-type index method are modeled and analyzed to characterize changes in the structure. Results of the modeling and analysis reveal that the MgZn 2 -type Laves, MgCu 2 -type Laves and five-fold local symmetry structures can be formed during the isothermal holding at 950 K. Study on the compression properties shows that at a fixed strain rate, the yield strength and yield drop all increase with decreasing temperature. At a fixed temperature, however, the increase of the strain rate leads to a noticeable increase in the yield strength at 600 K, but has little effect on yield strength at 10 K. Moreover, the modeling and analysis of the structure at a temperature of 10 K and strain-rate of 5 × 10 7 s -1 demonstrate that the order-disorder transformation initiates the shear band.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ground Heat Flux Reconstruction Using Bayesian Uncertainty Quantification Machinery and Surrogate Modeling

Ground heat flux (G 0 ) is a key component of the land-surface energy balance of high-latitude regions. Despite its crucial role in controlling permafrost degradation due to global warming, G 0 is sparsely measured and not well represented in the outputs of global scale model simulation. In this study, an analytical heat transfer model is tested to reconstruct G 0 across seasons using soil temperature series from field measurements, Global Climate Model, and climate reanalysis outputs. The probability density functions of ground heat flux and of model parameters are inferred using available G 0 data (measured or modeled) for snow-free period as a reference. When observed G 0 is not available, a numerical model is applied using estimates of surface heat flux (dependent on parameters) as the top boundary condition. These estimates (and thus the corresponding parameters) are verified by comparing the distributions of simulated and measured soil temperature at several depths. Aided by state-of-the-art uncertainty quantification methods, the developed G 0 reconstruction approach provides novel means for assessing the probabilistic structure of the ground heat flux for regional permafrost change studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Optimizing the Pyrolysis of Polypropylene and High-Density Polyethylene for Contaminated Solid Waste Treatment - 18537

Organic waste is generally characterized by high volume-to-weight ratio. Organic waste contaminated with radionuclides may further pose a hazard due to radiolysis and generation of combustible and explosive gases. Thus, minimizing waste volume as well as forming a chemically stable and conditioned matrix are of high importance in the treatment of contaminated polymers. In the present study, the pyrolytic decomposition of the commonly used polyolefins, polypropylene (PP) and high-density polyethylene (HDPE), was explored as a method for waste minimization by obtaining high gaseous and low char and liquid yields. The effects of two aluminosilicate catalysts, Zeolite Y and ZSM-5, and reaction temperature on decomposition efficiency were evaluated based on product conversions and gas composition. Under pyrolytic conditions, PP decomposition resulted in higher decomposition efficiency than HDPE. Over the catalysts, pyrolysis of the polymers over ZSM-5 resulted in higher gas conversions than over Zeolite Y, with a more significant impact on HDPE than PP. Increasing the reaction temperature from 450 deg. C to 525 deg. C also resulted in increased polymer decomposition. However, differences in gas composition, including olefinic to paraffinic ratio and carbon number distribution, support that the catalysts and the temperature impact polymer decomposition by different and opposing mechanisms. This conclusion was further supported by the finding that the decomposition efficiency was not significantly enhanced in the presence of the catalyst at 525 deg. C. Taken together, our study highlights the advantage of using ZSM-5 and optimizing the reaction temperature for treatment of contaminated organic solid waste. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

In Situ High-Temperature Synchrotron Diffraction Studies of (Fe,Cr,Al) 3 O 4 Spinels

The modeling of a loss-of-coolant-accident scenario involving nuclear fuels with FeCrAl cladding materials in consideration to replace a Zircaloy requires knowledge of the thermodynamics of oxidized structures. At temperatures higher than 1500 degrees C, oxidation of FeCrAl alloys forms (Fe,Cr,Al) 3 O 4 spinels. In situ high-energy X-ray diffraction in a conical nozzle levitator installed at beamline 6-ID-D of the APS was used to study the structural evolution of the oxides as a function of the temperature. Single-phase (spinel) and multiphase (spinel-corundum-FeAlO 3 ) regions are mapped as a function of the temperature for three different compositions of FeCrAl oxidation products. The thermal expansion coefficients and cation distribution in the spinel structure have been refined. The temperature at which complete melting of the fuel cladding is expected has been determined by the liquidus temperatures of the oxidized products to be between 1657 and 1834 degrees C in a 20% O 2 /Ar atmosphere using the cooling trace method. The liquidus temperature increases with increasing Al and Cr content in the spinel phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗