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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Growth and Characterization of Epitaxial FeWO 4 Thin Films with Controlled Oxygen Stoichiometry

Here, we report the growth of single-phase epitaxial FeWO 4 thin films, using plasma-assisted molecular beam epitaxy, and investigate structural, optical, and electronic properties. The FeWO 4 films grow in (100) orientation on c-plane sapphire (0001) substrates and exhibit 3 rotational twin variants where FeWO 4 [001] is aligned to sapphire [100] equivalent in-plane directions. X-ray diffraction measurements indicate that the epitaxial FeWO 4 (100) structure is optimized when 80-100 W of rf power is applied to an atomic oxygen source during growth, yielding films with minimal strain and impurity phases or other orientations. In films grown with 120 W of rf power, FeWO 4 crystallites develop inhomogeneous and homogeneous strains and are potentially contaminated with Fe 3+ oxide phase impurities. In films grown with 60 W of rf power, FeWO 4 crystallites do not form fully epitaxial layers. X-ray photoelectron spectroscopy indicates that the structural changes are correlated with the Fe 3+ /Fe 2+ oxidation state ratio increasing from 0.6-1.4 with rf power from 60-120 W. X-ray fluorescence spectroscopy indicates that the Fe/W composition ratio is also increasing from 1.1-1.8 with rf power from 60-120 W. Ultraviolet and visible optical absorption spectra indicate a 1.8 ± 0.1 eV band gap with an additional interband absorption feature at 3.1 ± 0.1 eV in the 80-100 W films, with similar onsets observed in the 60 W films. In the 120 W films, the higher lying transition is shifted to 2.7 ± 0.1 eV due to the Fe 3+ enrichment. Electrical resistivity decreases over 2 orders of magnitude with oxidation from 10 4 -10 5 Ω cm in 60 W films to 120 ± 10 Ω cm in 120 W films. Thermopower measurements show p-type to n-type conductivity conversion when oxidation states shift from Fe 2+ majority in the 100 W films to Fe 3+ majority in the 120 W films. We conclude that electron polaron hopping driven by Fe 3+ is a dominant transport mechanism and a source of n-type conductivity in overoxidized FeWO 4 films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Effects of Supercritical CO 2 Injection on the Shale Pore Structures and Mass Transport Rates

Characterizing the pore structures and transport properties of low-permeability shales is critical for evaluating these formations as potential seals or storage sites for geological CO 2 sequestration. Here, we use low-pressure gas adsorption in conjunction with nuclear magnetic resonance (NMR) to characterize the pore-size distribution of shales before and after injection of supercritical CO 2 . Nitrogen gas was used as the detecting phase for the adsorption experiments and pentane liquid was used for the NMR experiments. We also performed time-resolved NMR and gravimetric microbalance measurements to observe mass transport during desaturation. We use these data to estimate the self-diffusion coefficient of pentane and changes in the saturation state of the pore network. We analyzed samples with a range of compositions from the Wolfcamp shale before and after exposure to supercritical CO 2 for 3 days. Integrating the gas adsorption and NMR data shows how supercritical CO 2 injection alters the pore-size distribution for pore sizes <1 nm to 1 mm. Finally, our results provide insights on how the pore structure and mass transport properties of different shale lithologies may evolve during storage of supercritical CO 2 .

58 GEOSCIENCES↗
DOE OSTI2022

High throughput exploration of the oxidation landscape in high entropy alloys

We report high entropy alloys (HEAs) have gained interest for structural applications in extreme environments. With a potentially vast chemical and phase space, there are significant opportunities to discover superior performing alloys. Crucial for most high-temperature applications is understanding and mitigating the oxidation behavior of these chemically complex alloys. Most experimental and computational HEA studies have focused on a limited set of compositions and only a fraction these compositions have been characterized for oxidation. We present a high-throughput framework that utilizes density-functional theory (DFT) in concert with a combined machine-learning model and grand-canonical linear programming for assessing phase stability, phase-fraction, chemical activity and high-temperature survivability of arbitrary HEAs. This framework considers temperature dependent contributions to the Gibbs energy of the competing phases arising from short-range order and vibrational entropy. We demonstrate the effectiveness of the framework by assessing the thermodynamic stability, oxidation behavior, chemical activity, and phase decomposition of body-centered cubic Mo-W-Ta-Ti-Zr refractory HEAs. A total of 51 compositions were analyzed and ranked in order of their survivability based on the Pareto-front analysis. Oxidation was performed at 1373 K on fours samples in air showing the difference in oxidation behavior determined experimentally through scale thickness and their mass changes. The insights on oxidation behavior presented in this work will enable the fast assessment of technologically useful HEAs needed for future structural application in extreme conditions

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reaction mechanism for atmospheric pressure plasma treatment of cysteine in solution

Mechanisms for the cold atmospheric plasma (CAP) treatment of cells in solution are needed for more optimum design of plasma devices for wound healing, cancer treatment, and bacterial inactivation. However, the complexity of organic molecules on cell membranes makes understanding mechanisms that result in modifications (i.e. oxidation) of such compounds difficult. As a surrogate to these systems, a reaction mechanism for the oxidation of cysteine in CAP activated water was developed and implemented in a 0-dimensional (plug-flow) global plasma chemistry model with the capability of addressing plasma-liquid interactions. Reaction rate coefficients for organic reactions in water were estimated based on available data in the literature or by analogy to gas-phase reactions. The mechanism was validated by comparison to experimental mass-spectrometry data for COST-jets sustained in He/O 2 , He/H 2 O and He/N 2 /O 2 mixtures treating cysteine in water. Results from the model were used to determine the consequences of changing COST-jet operating parameters, such as distance from the substrate and inlet gas composition, on cysteine oxidation product formation. Results indicate that operating parameters can be adjusted to select for desired cysteine oxidation products, including nitrosylated products.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Autonomous discovery of emergent morphologies in directed self-assembly of block copolymer blends

The directed self-assembly (DSA) of block copolymers (BCPs) is a powerful approach to fabricate complex nanostructure arrays, but finding morphologies that emerge with changes in polymer architecture, composition, or assembly constraints remains daunting because of the increased dimensionality of the DSA design space. Here, we demonstrate machine-guided discovery of emergent morphologies from a cylinder/lamellae BCP blend directed by a chemical grating template, conducted without direct human intervention on a synchrotron x-ray scattering beamline. This approach maps the morphology-template phase space in a fraction of the time required by manual characterization and highlights regions deserving more detailed investigation. These studies reveal localized, template-directed partitioning of coexisting lamella- and cylinder-like subdomains at the template period length scale, manifesting as previously unknown morphologies such as aligned alternating subdomains, bilayers, or a “ladder” morphology. This work underscores the pivotal role that autonomous characterization can play in advancing the paradigm of DSA.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1974

Factors affecting the thermal shock resistance of several hafnia based composites containing graphite or tungsten

The thermal shock resistance of hafnia based composites containing graphite powder or tungsten fibers was investigated in terms of material properties which include thermal expansion, thermal conductivity, compressive fracture stress, modulus of elasticity, and phase stability in terms of the processing parameters of hot pressing pressure and/or density, degree of stabilization of the hafnia, and composition. All other parameters were held constant or assumed constant. The thermal shock resistance was directly proportional to the compressive fracture stress to modulus of elasticity ratio and was not affected appreciably by the small thermal expansion or thermal conductivity changes. This ratio was found to vary strongly with the composition and density such that the composites containing graphite had relatively poor thermal shock resistance, while the composites containing tungsten had superior thermal shock resistance.

Lineback, L. D.↗
NASA NTRS1974

Evidence about hydrate and solid water in the Martian surface from the 1969 Mariner infrared spectrometer

Results of laboratory simulation studies and comparative computer analyses of infrared spectral data regarding the presence, distribution, and form of condensed-phase water in the Martian surface. The data were obtained with the aid of the Mariner 6 and 7 spacecraft which were equipped with infrared spectrometers recording the infrared spectrum from 1.9 to 14.4 microns. From the analysis of these data evidence is obtained which signifies some sort of compositional and/or particle size variability of the extent and nature of hydration. Changes are noted which could be due to ice thinly covering a small fraction of the planetary surface in particularly cold spots, possibly on partially shaded slopes. At southerly latitudes, the fraction so covered seems to increase as the polar cap edge is approached. It is therefore concluded that there is strong evidence of ice formation on the planetary surface at the edge of the polar cap.

Pimentel, G. C.↗
NASA NTRS1998

Physics of Hard Spheres Experiment (PhaSE) or "Making Jello in Space"

The Physics of Hard Spheres Experiment (PHaSE) is a highly successful experiment that flew aboard two shuttle missions to study the transitions involved in the formation of jellolike colloidal crystals in a microgravity environment. A colloidal suspension, or colloid, consists of fine particles, often having complex interactions, suspended in a liquid. Paint, ink, and milk are examples of colloids found in everyday life. In low Earth orbit, the effective force of gravity is thousands of times less than at the Earth's surface. This provides researchers a way to conduct experiments that cannot be adequately performed in an Earth-gravity environment. In microgravity, colloidal particles freely interact without the complications of settling that occur in normal gravity on Earth. If the particle interactions within these colloidal suspensions could be predicted and accurately modeled, they could provide the key to understanding fundamental problems in condensed matter physics and could help make possible the development of wonderful new "designer" materials. Industries that make semiconductors, electro-optics, ceramics, and composites are just a few that may benefit from this knowledge. Atomic interactions determine the physical properties (e.g., weight, color, and hardness) of ordinary matter. PHaSE uses colloidal suspensions of microscopic solid plastic spheres to model the behavior of atomic interactions. When uniformly sized hard spheres suspended in a fluid reach a certain concentration (volume fraction), the particle-fluid mixture changes from a disordered fluid state, in which the spheres are randomly organized, to an ordered "crystalline" state, in which they are structured periodically. The thermal energy of the spheres causes them to form ordered arrays, analogous to crystals. Seven of the eight PHaSE samples ranged in volume fraction from 0.483 to 0.624 to cover the range of interest, while one sample, having a concentration of 0.019, was included for instrument calibration.

Ling, Jerri S.↗
NASA NTRS2016

Simple Parametric Model for Intensity Calibration of Cassini Composite Infrared Spectrometer Data

Accurate intensity calibration of a linear Fourier-transform spectrometer typically requires the unknown science target and the two calibration targets to be acquired under identical conditions. We present a simple model suitable for vector calibration that enables accurate calibration via adjustments of measured spectral amplitudes and phases when these three targets are recorded at different detector or optics temperatures. Our model makes calibration more accurate both by minimizing biases due to changing instrument temperatures that are always present at some level and by decreasing estimate variance through incorporating larger averages of science and calibration interferogram scans.

Brasunas, J.↗
NASA NTRS2018

Role of a Chemist in Modern Industries: Design and Development of Nanoengineered Multifunctional Materials

During the past fifteen years significant investment has been made for the applications of nanotechnology in almost every aspect of life. Almost every area of research has projected improvements including biotechnology, bioinspired electronic, optical and radiological sensors, or a promise for the emergence of some novel device technologies. For such applications major focus has been placed on research nanoparticles, nanotubes nanorods and two-dimensional structures similar to that of graphene. Some near- term applications of nano- particles and nanowires have produced very promising results for better synthesis of energy storage materials, design of biologically active composites like apatites, laser host crystals, photodetectors and sensor materials for radiation detection. To achieve desired morphologies, nanomaterials can be utilized some organic melt and orient the grains by the directional solidification method. The organic treated materials produce different characteristics than coarsened oxide materials. The focus is also understanding the morphology and performance function in human organs that occur because of aging or disease, and responses to interventions. We annealed to determine the changes in morphologies and hence effect of aging. In this presentation, we will discuss correlation between the designed composition, micromorphology and the performance parameters of nanomaterials. To understand the mechanism of formation of nanoparticles, nanoboloids, fibers experimental details and observations on the of multinary compounds will be presented. These observations on the transition of nanomorphology can highlight the mechanism of the phase transition in some oxides and selenides.

Singh, N. B.↗
NASA NTRS1993

Verification of thermal analysis codes for modeling solid rocket nozzles

One of the objectives of the Solid Propulsion Integrity Program (SPIP) at Marshall Space Flight Center (MSFC) is development of thermal analysis codes capable of accurately predicting the temperature field, pore pressure field and the surface recession experienced by decomposing polymers which are used as thermal barriers in solid rocket nozzles. The objective of this study is to provide means for verifications of thermal analysis codes developed for modeling of flow and heat transfer in solid rocket nozzles. In order to meet the stated objective, a test facility was designed and constructed for measurement of the transient temperature field in a sample composite subjected to a constant heat flux boundary condition. The heating was provided via a steel thin-foil with a thickness of 0.025 mm. The designed electrical circuit can provide a heating rate of 1800 W. The heater was sandwiched between two identical samples, and thus ensure equal power distribution between them. The samples were fitted with Type K thermocouples, and the exact location of the thermocouples were determined via X-rays. The experiments were modeled via a one-dimensional code (UT1D) as a conduction and phase change heat transfer process. Since the pyrolysis gas flow was in the direction normal to the heat flow, the numerical model could not account for the convection cooling effect of the pyrolysis gas flow. Therefore, the predicted values in the decomposition zone are considered to be an upper estimate of the temperature. From the analysis of the experimental and the numerical results the following are concluded: (1) The virgin and char specific heat data for FM 5055 as reported by SoRI can not be used to obtain any reasonable agreement between the measured temperatures and the predictions. However, use of virgin and char specific heat data given in Acurex report produced good agreement for most of the measured temperatures. (2) Constant heat flux heating process can produce a much higher heating rate than the radiative heating process. The results show that heating rates of 125 C/s (225 F/s) can be achieved. (3) The electrical resistance of the FM 5055 samples were about 150 Omega in the virgin state, and decreased to about 35 Omega when charred. A reliable scheme must be developed to electrically insulate the composite from the heater foil in order to prevent any current leakage into the sample which can result in volumetric heating of the char zone of the composite.

Keyhani, M.↗
DOE OSTI2025

Elucidation of Local Ordering and Atomic-Scale Structure in Polymer-Derived SiOC

Silicon oxycarbide (SiOC) is a versatile ceramic material with tunable microstructure and compositions that can be modulated through precursor chemistry and processing conditions. Though there are several noteworthy uses of SiOC across a range of application spaces, the difficulties in elucidating the short- to medium-range order within these materials have limited the maturation of strategies to precisely control SiC x O 4–x compositions for user-tailored applications. In this contribution, we implement a range of synchrotron scattering and spectroscopy methods coupled with stochastic modeling techniques to elucidate changes in local chemistry and structure associated with the pyrolysis of a commercially available SiOC polymer precursor. Stochastic modeling approaches provide valuable insights into decoupling local Si–O and Si–C environments while confirming predominate heterogeneous phases in materials. Using pyrolysis temperatures between 250 to 800 °C results in a heterogeneous material predominately composed of SiOC and amorphous SiO 2 domains. At 1100 °C, redistribution of Si–C pairs in the SiOC network and Si–O from the SiO 2 domains create a more ordered SiOC phase with local cubic SiC-like ordering. In addition, residual carbon leads to a detectable carbon phases at 1100 °C that persist at higher temperatures. These efforts address the difficulties of obtaining atomic-scale insights into the local structure and nanoscale heterogeneities in SiOC, providing pathways toward establishing structure–property relationships for future materials development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Experimental Constraints on a Vesta Magma Ocean

A magma ocean model was devised to relate eucrites (basalts) and diogenites (orthopyroxenites), which are found mixed together as clasts in a suite of polymict breccias known as howardites. The intimate association of eucritic and diogenitic clasts in howardites argues strongly that these three classes of achondritic meteorites all originated from the same planetoid. Reflectance spectral evidence (including that from the DAWN mission) has long suggested that Vesta is indeed the Eucrite Parent Body. Specifically, the magma ocean model was generated as follows: (i) the bulk Vesta composition was taken to be 0.3 CV chondrite + 0.7 L chondrite but using only 10% of the Na2O from this mixture; (ii) this composition is allowed to crystallize at 500 bar until approx. 80% of the system is solid olivine + low-Ca pyroxene; (iii) the remaining 20% liquid crystallizes at one bar from 1250C to 1110C, a temperature slightly above the eucrite solidus. All crystallization calculations were performed using MELTS. In this model, diogenites are produced by cocrystallization of olivine and pyroxene in the >1250C temperature regime, with Main Group eucrite liquids being generated in the 1300-1250C temperature interval. Low-Ca pyroxene reappears at 1210C in the one-bar calculations and fractionates the residual liquid to produce evolved eucrite compositions (Stannern Trend). We have attempted to experimentally reproduce the <1250C portion of the MELTS Vesta magma ocean. In the MELTS calculation, the change from 500 bar to one bar results in a shift of the olivine:low-Ca pyroxene boundary so that the 1250C liquid is now in the olivine field and, consequently, olivine should be the first-crystallizing phase, followed by low-Ca pyroxene at 1210C, and plagioclase at 1170C. Because at one bar the olivine:low-Ca pyroxene boundary is a peritectic, fractional crystallization of the 1210C liquid proceeds with only pyroxene crystallization until plagioclase appears. Thus, the predictions of the MELTS calculation are clear and straightforward.

Hoff, C.↗
NASA NTRS2016

Localized and Areally Extensive Alterations in Marathon Valley, Endeavour Crater Rim, Mars

Mars Exploration Rover Opportunity is exploring the rim of 22 km diameter, Noachian-aged Endeavour crater. Marathon Valley cuts through the central region of the western rim providing a window into the local lower rim stratigraphic record. Spectra from the Compact Reconnaissance Imaging Spectrometer for Mars show evidence for the occurrence of Fe-Mg smectite in this valley, indicating areally extensive and distinct lithologic units and/or styles of aqueous alteration. The Alpha Particle X-ray Spectrometer has determined the compositions of 59 outcrop targets on untreated, brushed and abraded surfaces. Rocks in the Marathon Valley region are soft breccias composed of mm- to cm-sized darker clasts set in a lighter-toned, finegrained matrix. They are basaltic in non-volatile-element composition and compositionally similar to breccias investigated elsewhere on the rim. Alteration styles recorded in the rocks include: (1) Enrichments in Si, Al, Ti and Cr in more reddish-colored rock, consistent with leaching of more soluble cations and/or precipitation of Si +/- Al, Ti, Cr from fluids. Coprecipitation of Ge-rich phases with Si occurred in the western area only; high water:rock is indicated. Pancam multispectral observations indicate higher nanophase ferric oxide contents, but the rocks have lower Fe contents. The highly localized nature of the red zones indicate they cannot be the source of the widespread smectite signature observed from orbit. (2) Outcrops separated by approximately 65 m show common compositional changes between brushed and abraded (approximately 1 mm deep) targets: increases in S and Mg; decreases in Al, Cl and Ca. These changes are likely due to relatively recent, surface-related alteration of valley rocks and formation of surface coatings under low water:rock. (3) One target, from the center of a region of strong CRISM smectite signature, shows modest differences in composition (higher Si, K; lower Mn) compared to most Marathon Valley rocks, while another target approximately 40 cm away on the same outcrop does not; a change towards smectite bulk compositions is not observed. The smectite signature likely resulted from alteration under low water:rock such that primary minerals were partially altered to phyllosilicates, but wholesale leaching of cations by fluids did not occur.

Mittlefehldt, David W.↗
DOE OSTI2022

Effects of doping, hydrostatic pressure, and thermal quenching on the phase transitions and magnetocaloric properties in Mn 1– x Co x NiGe

The effects of doping, hydrostatic pressure, and thermal quenching on the phase transitions and magnetocaloric properties of the Mn 1–x Co x NiGe system have been investigated. Cobalt doping on the Mn site shifted the martensitic structural transition toward lower temperature until it was ultimately absent, leaving only a magnetic transition from a ferromagnetic (FM) to a paramagnetic (PM) state in the high-temperature hexagonal phase. Co-occurrence of the magnetic and structural transitions to form a first-order magnetostructural transition (MST) from the FM orthorhombic to the PM hexagonal phase was observed in samples with 0.05 < x < 0.20. An additional antiferromagnetic–ferromagnetic-like transition was observed in the martensite phase for 0.05 < x < 0.10, which gradually vanished with increasing Co concentration (x > 0.10) or magnetic field (H > 0.5 T). The application of external hydrostatic pressure shifted the structural transition to lower temperature until an MST was formed in samples with x = 0.03 and 0.05, inducing large magnetic entropy changes up to –80.3 J kg –1 K –1 (x = 0.03) for a 7-T field change under 10.6-kbar pressure. Similar to the effects of the application of hydrostatic pressure, an MST was formed near room temperature in the sample with x = 0.03 by annealing at high temperature (1200 °C) followed by quenching, resulting in a large magnetic entropy change of –56.2 J kg –1 K –1 . Furthermore, these experimental results show that the application of pressure and thermal quenching, in addition to compositional variations, are effective methods to create magnetostructural transitions in the MnNiGe system, resulting in large magnetocaloric effects.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Improving the Fracture Toughness and Ductility of Liquid-Phase Sintered WNiFe Tungsten Heavy Alloys by High-Temperature Annealing

Tungsten heavy alloys (WHAs) are candidates for use in fusion reactor divertors. Here, we characterize liquid-phase sintered WHAs with 90, 92.5, 95, and 97 (wt.%) tungsten (W), with a balance of a 0.7Ni–0.3Fe ductile phase. These WHAs show remarkable room temperature (RT) fracture toughness at the maximum load, K Jm , ranging from ≈ 38 to 107 MPa√m, compared to a monolithic W toughness of ≈ 8 MPa√m. In most cases, the fracture of WHAs occurs through stable crack tearing. However, the 97W WHA has the lowest toughness and fracture elastically in all but the smallest specimens. As lower Ni contents are desirable for fusion application, we explore the potential for improving the ductility and K Jm of WHAs using vacuum annealing at 1300 °C for 24 h. The microstructural observations reveal negligible changes in the WHA microstructure and constituent compositions. While annealing reduces the Vickers microhardness (HV), it does not significantly change the RT yield (σ y ) and ultimate (σ u ) strengths but results in beneficial increases in total elongation in the 95 and 97W WHAs by a factor of 2. RT tests on the precracked three-point-bend (3PB) bars show that annealing increases the K Jm of these WHAs, and in the case of the 97W WHA, the increase is from 42 to 92%, depending on the size of the specimen. Toughening is due to enhanced crack tip process zone microcracking and dilatation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling Approach for the Aluminum-clad Dry Storage Pilot using HFIR Fuel

To confirm that the dry storage of aluminum-clad research reactor spent nuclear fuel (ASNF) will remain within the safety envelope after applied drying schemes and that the resulting evolution of the gas space composition, temperature, and pressure conditions are understood, a dry storage pilot project is being established. The pilot will incorporate an instrumented lid for discrete interval or for on-demand gas composition and temperature monitoring of two DOE Standard Canisters (DSCs) loaded with three High Flux Isotope Reactor (HFIR) inner cores per DSC. Each DSC would be subjected to a separate alternative candidate drying scheme. Canisters will undergo 1 to 5 years of monitoring, including internal temperature and gas sampling to track pressure and composition changes. This report outlines the approach for modeling the ASNF-in-canister behavior in terms of evolving gas space conditions for the ASNF dry storage pilot using HFIR fuel. The ASNF has an adherent surface oxyhydroxide layer comprised of boehmite/bayerite that generates hydrogen when subjected to irradiation. Three-dimensional multi-physics computational fluid dynamics simulations will be executed to compute the thermal field within the DSC and provide inputs to a chemical model employed to compute pressure buildup as hydrogen is generated in the system. Implemented in Cantera, the chemical model solves gas phase and aluminum oxyhydroxide surface-mediated radiolysis reactions. Gas phase reactions are sourced from Wittman and Hanson (2015), whereas surface-mediated reactions are incorporated by fitting experimental data using an optimization algorithm (Abboud, 2023). Water radiolysis reactions from Wren and Ball (2001) are adopted with modifications as described in Abboud (2023c). Understanding the effect of the hydrogen buildup over time is important for long-term storage safety considerations. Modeling results will include the canister pressure, temperature, and composition evolution from the initial helium backfill with the addition of radiolytically-evolved chemical species (e.g., hydrogen and oxygen). The specific HFIR cores for the pilot program have not yet been selected, and the overall design is still in development. The CFD-chemical model used for this work will be based on prior models with necessary updates to allow for improved accuracy and efficiency. The experimental data obtained from the HFIR demonstration will be used to improve and validate the computational models to predict the ASNF-in-canister behavior.

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

Characteristics of the sub-micron ash aerosol generated during oxy-coal combustion at atmospheric and elevated pressures

This paper is concerned with the effect of pressure on the particle size distribution and the size-segregated composition of the sub-micron ash aerosol created during oxy-coal combustion under near practical self-sustaining combustion conditions. The problem is important because pressurized oxy-coal combustion has been proposed as one promising technology to minimize CO 2 emissions. Sub-micron ash plays a major role in ash deposition mechanisms, which, in turn, can control boiler performance. In this work, the same bituminous coal was burned at pressures of 1, 8 and 15 bar in O 2 /CO 2 environments. Here, tests employed a 100 kW (rated) oxy-fuel combustor (OFC) operated at atmospheric pressure (1 bar) and a 300 kW (rated) entrained-flow pressurized reactor (EFPR) at elevated pressures (8 and 15 bar). Although these tests were conducted under near practical combustion conditions, confounding effects of peak flame temperature variations were minimized for the 1 bar and 15 bar tests, allowing the role of elevated pressure to be isolated. For the EFPR tests, a specially designed sampling system was used to sample sub-micron ash aerosols from the pressurized combustor and is described in detail. Results showed that at the same peak temperature but higher pressure, the fractions of ash aerosol partitioned into the PM 0.6 and PM 1 size fractions were greatly diminished. Moreover, elevated pressures caused significant changes in the composition of the (size-segregated) sub-micron aerosol, especially in its alkali content, which increased significantly. Examination of fractions of each element that ended up in the sub-micron fume suggested that, at constant temperature, the effect of pressure on vaporization of semi-volatile metals was very different from that on the release into the gas phase of non-volatile metals and could not be explained by equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗