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DOE OSTI2021

Investigation of constituent redistribution in U-Pu-Zr fuels and its dependence on varying Zr content

This contribution investigates fuel constituent segregation and fuel-cladding chemical interactions (FCCI) in three U-Pu-Zr fuel pins irradiated to ~11% burnup in Experimental Breeder Reactor-II as part of the X441 DP-1 experiment. In examined pins, Zr content ranged from 6 to 10 and 14 wt.%, while Pu concentration was constant at 19 wt.% Pu. The primary goal of the investigation was to determine the role Zr content plays in fuel performance and this manuscript provides assessment of both constituent redistribution and FCCI as a function of axial position. FCCI was observed in all pins, though no cladding failure was noted. Optical and scanning electron microscopy (SEM) results show that variation in Zr content alters the number and relative size of constituent redistribution zones in the fuel. For example, larger Zr-rich central regions and smaller U-rich intermediate regions were observed in 14 wt.% Zr fuels. More importantly, all examined fuels have four or more discrete constituent redistribution regions, where each region has dissimilar morphological features. The existence of four to six distinctive regions deviates from traditionally accepted three region redistribution model, highlights complexity of constituent redistribution in this metal fuel, and identifies the need to conduct additional studies using state-of-the-art instrumentation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

The effect of Ti content on age hardening and mechanical properties of uranium-titanium alloys

Here, the effect of Ti content on age hardening and the resulting mechanical properties are described for -quenched U-Ti alloys containing 0.3 wt.% to 2.0 wt.%Ti. Age hardening occurs between ~250°C and ~450°C. Overaging occurs at higher temperatures by cellular decomposition. Age hardening kinetics suggest that different mechanisms occur depending on Ti content and initial microstructure. Strengthening in 'a acicular martensites begins by the formation of Ti clusters which evolve into thin U 2 Ti disc shaped precipitates and later mature into continuous U 2 Ti rods beginning at peak hardness. The mechanism of hardening in 'b banded martensite is more elusive, as significant hardening occurs where atomic mobility is lower than that required for precipitate formation, similar to that reported for age hardening in ''b banded martensite in U-6%Nb. The activation energy for aging varies with Ti content and microstructure. In fully martensitic alloys containing 0.75% to 2.0%Ti it is in the vicinity of ~44 kcal/mole (184 kJ/mole). But it is lower in alloys containing less than 0.6%Ti where quenched microstructures are less than fully martensitic. Tensile ductility is high prior to aging, decreases with age hardening, is effectively zero at peak hardness, and remains low in overaged conditions. Attractive combinations of strength and ductility are best obtained in alloys containing 0.6% to 1.0%Ti which have been partially aged to fractional hardening levels no greater than ~0.6. This corresponds to the very early stages of aging, associated with clustering and the earliest stages of U 2 Ti disc formation. Alloys containing 0.45%Ti or less are not as responsive to age hardening. Alloys containing 1.5% and 2.0%Ti can be aged to higher strengths, but extreme quench rate sensitivity prevents them from being effectively heat treated in realistic section thicknesses.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Validation and moisture content sensitivity analysis of cross-laminated timber wall assemblies in EnergyPlus

Cross-laminated timber buildings are becoming more common in North America, with many numerical studies showing potential energy savings. However, no studies have validated any EnergyPlus heat transfer algorithms or quantified their accuracy in simulating CLT in building envelopes. This study empirically validates the heat flux predictions for each of EnergyPlus's heat transfer algorithms (Conduction Transfer Functions (CTF), Effective Moisture Penetration Depth (EMPD), Conduction Finite Difference (CondFD), and Heat and Moisture Transfer (HAMT)) for two different CLT ply thicknesses with both summer and winter boundary conditions measured in controlled lab experiments. It also evaluates the model sensitivity of heat flux and heating and cooling loads to moisture content. The 1D validation shows that the HAMT model is the most accurate among all algorithms. All EnergyPlus's heat flux predictions are accurate independent of CLT plate thickness for summer conditions. However, the three constant property algorithms (CTF, EMPD, and CondFD) underpredict heat flux throughout the whole day during winter conditions. The 1D sensitivity analysis indicates that elevated moisture content can increase peak heat fluxes through the material by up to 20 %. Finally, the whole building model sensitivity analysis shows increased heating load and slight cooling load variation due to increased moisture content when using constant property models. The analysis shows significantly lower peak thermal demand (7 % lower heating and 6 % lower cooling) and monthly thermal load (8 % less cooling and 6 % less heating) predictions when using HAMT vs a constant property model.

42 ENGINEERING↗

DOE OSTI2014

Effects of Au content on the structure and magnetic properties of L1{sub 0}-FePt nanoparticles synthesized by the sol–gel method

(FePt){sub 100−x}Au{sub x} (x=0, 5, 10, and 20) nanoparticles were synthesized by the sol–gel method, and effects of Au content on the structural and magnetic properties of samples were investigated. Au doping reduced the phase transition temperature from face-centered cubic (FCC) to face-centered tetragonal (FCT) structure. In addition, additive Au promotes the chemical ordering of L1{sub 0} FePt NPs and increases the grain size of L1{sub 0} FePt NPs. When Au content increased from 0 to 10 at%, the coercivity (H{sub c}) increased due to the increase in degree of ordering S and grain size of L1{sub 0} FePt NPs. By increasing the Au content to 20 at%, H{sub c} decreased. - Graphical abstract: (FePt){sub 100}Au{sub 0} NPs are the coexistence of FCT and FCC phases. However, no hints of FCC phase were found for the (FePt){sub 100−x}Au{sub x} NPs (x=5, 10 and 20), which indicates that addition of gold greatly promotes the FCC to FCT phase transition. - Highlights: • (FePt){sub 100−x}Au{sub x} (x=0, 5, 10 and 20) nanoparticles (NPs) were synthesized. • Au addition promotes the chemical ordering of L1{sub 0} FePt NPs. • Au addition reduces ordering temperature of L1{sub 0} FePt NPs from FCC to FCT phase. • (FePt){sub 90}Au{sub 10} NPs show a high coercivity of 9585 Oe at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Influence of PbCl{sub 2} content in PbI{sub 2} solution of DMF on the absorption, crystal phase, morphology of lead halide thin films and photovoltaic performance in planar perovskite solar cells

In this paper, the influence of PbCl{sub 2} content in PbI{sub 2} solution of DMF on the absorption, crystal phase and morphology of lead halide thin films was systematically investigated and the photovoltaic performance of the corresponding planar perovskite solar cells was evaluated. The result revealed that the various thickness lead halide thin film with the small sheet-like, porous morphology and low crystallinity can be produced by adding PbCl{sub 2} powder into PbI{sub 2} solution of DMF as a precursor solution. The planar perovskite solar cell based on the 300-nm-thick CH{sub 3}NH{sub 3}PbI{sub 3−x}Cl{sub x} thin film by the precursor solution with the mixture of 0.80 M PbI{sub 2} and 0.20 M PbCl{sub 2} exhibited the optimum photoelectric conversion efficiency of 10.12% along with an open-circuit voltage of 0.93 V, a short-circuit photocurrent density of 15.70 mA cm{sup −2} and a fill factor of 0.69. - Graphical abstract: The figure showed the surface and cross-sectional SEM images of lead halide thin films using the precursor solutions: (a) 0.80 M PbI{sub 2}, (b) 0.80 M PbI{sub 2}+0.20 M PbCl{sub 2}, (c) 0.80 M PbI{sub 2}+0.40 M PbCl{sub 2}, and (d) 0.80 M PbI{sub 2}+0.60 M PbCl{sub 2}. With the increase of the PbCl{sub 2} content in precursor solution, the size of the lead halide nanosheet decreased and the corresponding thin films gradually turned to be porous with low crystallinity. - Highlights: • Influence of PbCl{sub 2} content on absorption, crystal phase and morphology of thin film. • Influence of perovskite film thickness on photovoltaic performance of solar cell. • Lead halide thin film with small sheet-like, porous morphology and low crystallinity. • Planar solar cell with 300 nm-thick perovskite thin film achieved PCE of 10.12%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Effects of indium contents on photocatalytic performance of ZnIn{sub 2}S{sub 4} for hydrogen evolution under visible light

A series of ZnIn{sub x}S{sub 4+y} (x=1.6, 2.0, 2.3, 2.6, 2.9, 3.1) photocatalysts were synthesized via a facile hydrothermal method and characterized by various analytical techniques, such as XRD, EDS, UV–vis DRS, SEM, TEM, BET and PL. The ZnIn{sub x}S{sub 4+y} photocatalysts had a similar crystal structure. With the increase of indium content, the absorption edges of ZnIn{sub x}S{sub 4+y} photocatalysts shifted to longer wavelength, their crystal sizes decreased firstly and then increased and the variation of the specific surface area and total pore volume was exactly opposite. Especially, when x=2.3, ZnIn{sub 2.3}S{sub 4+y} catalyst had smallest crystal size, largest specific surface area and total pore volume. Additionally, the morphology of ZnIn{sub x}S{sub 4+y} greatly depended on the contents of indium. The photocatalytic activity of ZnIn{sub x}S{sub 4+y} was evaluated by photocatalytic hydrogen production from water under visible light. The ZnIn{sub 2.3}S{sub 4+y} sample had the highest photocatalytic activity among these ZnIn{sub x}S{sub 4+y} photocatalysts and its hydrogen production rate was 363 μmol/g h. - Graphical abstract: First, a series of catalysts were synthesized. And then those were characterized by various analytical techniques (such as SEM). finally, The photocatalytic activity of catalyst was evaluated by photocatalytic hydrogen production from water under visible light. - Highlights: • The photocatalytic property was studied upon visible-light irradiation. • ZnIn{sub x}S{sub 4+y} photocatalysts show superior photocatalytic activity. • The catalyst of grain size, morphology and BET are related to indium content. • ZnIn{sub x}S{sub 4+y} photocatalysts were synthesized via a facile hydrothermal method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Influence of Al content on the properties of ternary Al{sub 2x}In{sub 2−2x}O{sub 3} alloy films prepared on YSZ (1 1 1) substrates by MOCVD

Highlights: • Al{sub 2x}In{sub 2−2x}O{sub 3} films were prepared on the Y-stabilized ZrO{sub 2} (1 1 1) substrates by MOCVD at 700 °C. • A phase transition from the bixbyite In{sub 2}O{sub 3} structure to the amorphous structure was observed. • The lowest resistivity of 4.7 × 10{sup −3} Ω cm was obtained for the Al{sub 0.4}In{sub 1.6}O{sub 3} film. • Tunable optical band gap from 3.7 to 4.8 eV was obtained. - Abstract: The ternary Al{sub 2x}In{sub 2−2x}O{sub 3} films with different Al contents of x [Al/(Al + In) atomic ratio] have been fabricated on the Y-stabilized ZrO{sub 2} (1 1 1) substrates by metal organic chemical vapor deposition at 700 °C. The structural, electrical and optical properties of the films as a result of different Al contents (x = 0.1–0.9) were investigated in detail. With the increase of Al content from 10% to 90%, a phase transition from the bixbyite In{sub 2}O{sub 3} structure with a single orientation along (1 1 1) to the amorphous structure was observed. The minimum resistivity of 4.7 × 10{sup −3} Ω cm, a carrier concentration of 1.4 × 10{sup 20} cm{sup −3} and a Hall mobility of 9.8 cm{sup 2} v{sup −1} s{sup −1} were obtained for the sample with x = 0.2. The average transmittances for the Al{sub 2x}In{sub 2−2x}O{sub 3} films in the visible range were all over 78% and the optical band gap of the films could be tuned from 3.7 to 4.8 eV.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Carbon dioxide adsorption on micro-mesoporous composite materials of ZSM-12/MCM-48 type: The role of the contents of zeolite and functionalized amine

Highlights: • Synthesis of the micro-mesoporous composite materials of ZSM-12/MCM-48 type. • Application of these adsorbents in the carbon dioxide adsorption. • Effects of the contents of zeolite and amino group in the material surface on the CO{sub 2} capture efficiency. - Abstract: In this study ZSM-12/MCM-48 adsorbents have been synthesized at three ZSM-12 content, and also were functionalizated with amine groups by grafting. All the adsorbents synthesized were evaluated for CO{sub 2} capture. The X-ray diffraction analysis of the ZSM-12/MCM-48 composite showed the main characteristic peaks of ZSM-12 and MCM-48, and after the functionalization, the structure of MCM-48 on the composite impregnated was affected due amine presence. For the composites without amine, the ZSM-12 content was the factor determining in the adsorption capacity of CO{sub 2} and for the composites with amine the amount of amine was that influenced in the adsorption capacity.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Impact of pH and urea content on size and luminescence of upconverting Y2O3:Yb, Er nanophosphors

Highlights: • The granula size, morphology and upconversion luminescence of Y{sub 2}O{sub 3}:Yb{sup 3+}, Er{sup 3+} nanophosphors was tuned via altering the pH values and urea contents. • Steady state and transient spectroscopy along with FTIR analysis are performed to clarify the insight photophysical mechanism. • Nonradiative transition probability modulation due to the OH{sup −} group variation could be responsible for improved R/G intensity ratio. - Abstract: The pH value and urea concentration of precursor dramatically impact on the particle size, morphology and upconversion luminescence of Y{sub 2}O{sub 3}:Yb{sup 3+} , Er{sup 3+} nanophosphors. The lower pH leads to the smaller granula size of the final product, for instance, the crystalline size reduces from ∼30 nm to ∼16 nm as pH value varies from 9.3 to 6.7. The intensity of green (2H11/2, 4S3/2 → 4I15/2) and red emission (4F9/2 → 4I15/2) can be effectively and readily tuned by adjusting the pH value and urea content of precursor solution. The sample derived at pH of 6.7 and urea content of 384 mg/mL exhibits the highest red to green ratio, as a result of more surface defects and hydroxyl residues. Besides, the upconversion lifetime investigation further proved that the quenching and nonradiative relaxation from 2H11/2 and 4S3/2 to 4F9/2 caused by the surface defects could be responsible for the relative enhancement of the red emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Data-driven acoustic measurement of moisture content in flowing biomass

Measuring the moisture content in flowing biomass is critical to processes such as liquid biofuel conversion, such as biogasoline, biodiesel, bio jet kerosene, etc. However, biomass tends to flow in aggregates, which results in significant inhomogeneities in the amount of biomass flowing in front of a sensor at a given time, and there can be significant overlap in the material properties of dry vs wet biomass, leading to poor signal-to-noise ratio. We present a technique for identifying biomass moisture content using a series of acoustic pitch-catch measurements to quantify the sound speed and acoustic amplitude through the biomass, in conjunction with classical machine learning techniques, including Naive Bayes, Random Forest, and K-Nearest Neighbors classification. We amplify the differences between the acoustic measurements in different moisture levels by collecting a series of pulse-echo measurements, which we sort in order of ascending sound speed. We test the accuracy of the technique on experimentally-prepared batches of corn stover biomass with specified moisture levels and measure the average error in the estimated moisture level as a function of the number of pitch-catch measurements used. We observe average estimation errors as low as 6.7% by increasing the number of measurements and optimizing the hyperparameters. This work presents a novel method determining moisture content in flowing biomass with inhomogeneous flow. Additionally, this technique has application in optimizing biomass conversion processes, as well as other fields including, paper production, natural fiber processing, and mineral extraction.

09 BIOMASS FUELS↗

DOE OSTI2013

Water Calibration Measurements for Neutron Radiography: Application to Water Content Quantification in Porous Media

Using neutron radiography, the measurement of water thickness was performed using aluminum (Al) water calibration cells at the High Flux Isotope Reactor (HFIR) Cold-Guide (CG) 1D neutron imaging facility at Oak Ridge National Laboratory, Oak Ridge, TN, USA. Calibration of water thickness is an important step to accurately measure water contents in samples of interest. Neutron attenuation by water does not vary linearly with thickness mainly due to beam hardening and scattering effects. Transmission measurements for known water thicknesses in water calibration cells allow proper correction of the underestimation of water content due to these effects. As anticipated, strong scattering effects were observed for water thicknesses greater than 2 mm when the water calibration cells were positioned close to the face of the detector / scintillator (0 and 2.4 cm away, respectively). The water calibration cells were also positioned 24 cm away from the detector face. These measurements resulted in less scattering and this position (designated as the sample position) was used for the subsequent experimental determination of the neutron attenuation coefficient for water. Neutron radiographic images of moist Flint sand in rectangular and cylindrical containers acquired at the sample position were used to demonstrate the applicability of the water calibration. Cumulative changes in the water volumes within the sand columns during monotonic drainage determined by neutron radiography were compared with those recorded by direct reading from a burette connected to a hanging water column. In general, the neutron radiography data showed very good agreement with those obtained volumetrically using the hanging water-column method. These results allow extension of the calibration equation to the quantification of unknown water contents within other samples of porous media.

Kang, Misun↗

DOE OSTI2021

A review of rare earth elements and yttrium in coal ash: Content, modes of occurrences, combustion behavior, and extraction methods

Rare earth elements and yttrium (REY) have attracted considerable attention over the last decade because of their vital roles in clean energy, consumer product, national defense and security applications, among other uses. Due to the retention of REY during coal burning, coal combustion ash is considered as potential alternative sources for REY. Understanding the content, speciation, retention and/or transformation behavior of REY during coal combustion not only expands our knowledge of the combustion behavior of the trace elements in coal, but also provides basis for modeling REY partitioning during coal combustion and for developing economically viable REY recovery technologies. This review makes a critical summary of recent progress in the study of REY in coal ash. The contents and the extraction potentials of REY in coal ash derived from 15 major coal-producing countries worldwide were summarized and evaluated. Various analytical methods for determining REY bulk contents and speciation, together with the solid sample pretreatment, analytical accuracy and precision, advantages and disadvantages were summarized and compared. Modern analytical approaches combined indirect methods (e.g., sequential extraction) shed light on the physical distribution, mineralogy, and the chemical state of REY in coal ash. Three types of REY occurrences in coal ash, including Si-Al glassy association, discrete minerals or compounds, and organic association (bound with unburned carbon) were defined in the review. The glassy association can be further divided into REY minerals closely bound to glass phases and dispersed throughout the glassy structure. REY partitioning in various emission streams, the size distribution, and their enrichment behavior in coal ash were discussed. Additionally, thermal behavior and transformation of various REY forms in coal during combustion process, including organic-associated REY, REY phosphates, REY carbonates, clay-bound REY and among others were summarized. Two possible retention mechanisms of REY by aluminosilicate glass at boiler temperature were proposed: the incorporation of the individual REY phases into the glass as inclusions and the diffusion of REY phases throughout Si-Al glass structures in the melting process. Feed coal mineral types, mineral-mineral associations, boiler conditions, and other factors control the retention process. After coal combustion, the speciation of REY in fly ash may be modified by the reactions of REY phases with flue gas components. Further, an overview of REY transformation mechanisms during coal combustion was deeply discussed. Finally, current extraction techniques for REY recovery from coal combustion ash were introduced. Future outlooks and research problems were also identified.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Gestational lead exposure selectively decreases retinal dopamine amacrine cells and dopamine content in adult mice

Gestational lead exposure (GLE) produces supernormal scotopic electroretinograms (ERG) in children, monkeys and rats, and a novel retinal phenotype characterized by an increased number of rod photoreceptors and bipolar cells in adult mice and rats. Since the loss of dopaminergic amacrine cells (DA ACs) in GLE monkeys and rats contributes to supernormal ERGs, the retinal DA system was analyzed in mice following GLE. C57BL/6 female mice were exposed to low (27 ppm), moderate (55 ppm) or high (109 ppm) lead throughout gestation and until postnatal day 10 (PN10). Blood [Pb] in control, low-, moderate- and high-dose GLE was {<=} 1, {<=} 10, {approx} 25 and {approx} 40 {mu}g/dL, respectively, on PN10 and by PN30 all were {<=} 1 {mu}g/dL. At PN60, confocal-stereology studies used vertical sections and wholemounts to characterize tyrosine hydroxylase (TH) expression and the number of DA and other ACs. GLE dose-dependently and selectively decreased the number of TH-immunoreactive (IR) DA ACs and their synaptic plexus without affecting GABAergic, glycinergic or cholinergic ACs. Immunoblots and confocal revealed dose-dependent decreases in retinal TH protein expression and content, although monoamine oxidase-A protein and gene expression were unchanged. High-pressure liquid chromatography showed that GLE dose-dependently decreased retinal DA content, its metabolites and DA utilization/release. The mechanism of DA selective vulnerability is unknown. However, a GLE-induced loss/dysfunction of DA ACs during development could increase the number of rods and bipolar cells since DA helps regulate neuronal proliferation, whereas during adulthood it could produce ERG supernormality as well as altered circadian rhythms, dark/light adaptation and spatial contrast sensitivity. -- Highlights: Black-Right-Pointing-Pointer Peak [BPb] in control, low-, moderate- and high-dose newborn mice with gestational lead exposure: {<=} 1, {<=} 10, 25 and 40 {mu}g/dL Black-Right-Pointing-Pointer Gestational lead exposure dose-dependently decreased the number of TH-immunoreactive dopaminergic amacrine cells Black-Right-Pointing-Pointer Gestational lead exposure selectively decreased dopaminergic, but not GABAergic, glycinergic or cholinergic, amacrine cells Black-Right-Pointing-Pointer Gestational lead exposure dose-dependently decreased retinal dopamine content, its metabolites and dopamine utilization Black-Right-Pointing-Pointer A decrease in dopamine can alter ERG amplitudes, circadian rhythms, dark/light adaptation and spatial contrast sensitivity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Influence of moisture content, particle size and forming temperature on productivity and quality of rice straw pellets

Highlights: • Optimized conditions were determined for the production of rice straw pellets. • The moisture content and forming temperature are key factors. • High quality rice pellets in the lower heating value and durability were produced. - Abstract: A large amount of rice straw is generated and left as much in paddy fields, which causes greenhouse gas emissions as methane. Rice straw can be used as bioenergy. Rice straw pellets are a promising technology because pelletization of rice straw is a form of mass and energy densification, which leads to a product that is easy to handle, transport, store and utilize because of the increase in the bulk density. The operational conditions required to produce high quality rice straw pellets have not been determined. This study determined the optimal moisture content range required to produce rice straw pellets with high yield ratio and high heating value, and also determined the influence of particle size and the forming temperature on the yield ratio and durability of rice straw pellets. The optimal moisture content range was between 13% and 20% under a forming temperature of 60 or 80 °C. The optimal particle size was between 10 and 20 mm, considering the time and energy required for shredding, although the particle size did not significantly affect the yield ratio and durability of the pellets. The optimized conditions provided high quality rice straw pellets with nearly 90% yield ratio, ⩾12 MJ/kg for the lower heating value, and >95% durability.

09 BIOMASS FUELS↗

DOE OSTI2014

Trace element partitioning in ashes from boilers firing pure wood or mixtures of solid waste with respect to fuel composition, chlorine content and temperature

Highlights: • Different solids waste incineration is discussed in grate fired and fluidized bed boilers. • We explained waste composition, temperature and chlorine effects on metal partitioning. • Excessive chlorine content can change oxide to chloride equilibrium partitioning the trace elements in fly ash. • Volatility increases with temperature due to increase in vapor pressure of metals and compounds. • In Fluidized bed boiler, most metals find themselves in fly ash, especially for wood incineration. - Abstract: Trace element partitioning in solid waste (household waste, industrial waste, waste wood chips and waste mixtures) incineration residues was investigated. Samples of fly ash and bottom ash were collected from six incineration facilities across Sweden including two grate fired and four fluidized bed incinerators, to have a variation in the input fuel composition (from pure biofuel to mixture of waste) and different temperature boiler conditions. As trace element concentrations in the input waste at the same facilities have already been analyzed, the present study focuses on the concentration of trace elements in the waste fuel, their distribution in the incineration residues with respect to chlorine content of waste and combustion temperature. Results indicate that Zn, Cu and Pb are dominating trace elements in the waste fuel. Highly volatile elements mercury and cadmium are mainly found in fly ash in all cases; 2/3 of lead also end up in fly ash while Zn, As and Sb show a large variation in distribution with most of them residing in the fly ash. Lithophilic elements such as copper and chromium are mainly found in bottom ash from grate fired facilities while partition mostly into fly ash from fluidized bed incinerators, especially for plants fuelled by waste wood or ordinary wood chips. There is no specific correlation between input concentration of an element in the waste fuel and fraction partitioned to fly ash. Temperature and chlorine content have significant effects on partitioning characteristics by increasing the formation and vaporization of highly volatile metal chlorides. Zinc and cadmium concentrations in fly ash increase with the incineration temperature.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Hierarchical Materials from High Information Content Macromolecular Building Blocks: Construction, Dynamic Interventions, and Prediction

Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature. Because hierarchy gives rise to unique properties and functions, many have sought inspiration from nature when designing and fabricating hierarchical matter. More and more, however, nature’s own high-information content building blocks, proteins, peptides, and peptidomimetics, are being coopted to build hierarchy because the information that determines structure, function, and interfacial interactions can be readily encoded in these versatile macromolecules. Here, we take stock of recent progress in the rational design and characterization of hierarchical materials produced from high-information content blocks with a focus on stimuli-responsive and “smart” architectures. We also review advances in the use of computational simulations and data-driven predictions to shed light on how the side chain chemistry and conformational flexibility of macromolecular blocks drive the emergence of order and the acquisition of hierarchy and also on how ionic, solvent, and surface effects influence the outcomes of assembly. Furthermore, continued progress in the above areas will ultimately usher in an era where an understanding of designed interactions, surface effects, and solution conditions can be harnessed to achieve predictive materials synthesis across scale and drive emergent phenomena in the self-assembly and reconfiguration of high-information content building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Multiscale Catalytic Fast Pyrolysis of Grindelia Reveals Opportunities for Generating Low Oxygen Content Bio-Oils from Drought Tolerant Biomass

Grindelia squarrosa (curlycup gumweed) biomass possesses unique biochemistry, cell wall composition, and leaf architecture tailored for prolific growth in arid and semiarid climates. Most notably, this plant has developed high levels of extractable resins that have high effective H/C eff ratios ((mol H - 2 x mol O)/mol C), which is hypothesized to lead to low coke formation during catalytic fast pyrolysis (CFP) over the ZSM-5 catalyst. In microscale experiments with high ZSM-5 loadings (biomass-to-catalyst mass ratio (B/C) ~ 0.1), in situ CFP generated high yields of aromatic hydrocarbons (30% carbon yield) while ex situ CFP favored aliphatic hydrocarbons (25% carbon yield). The difference between the two configurations was attributed to the constant catalyst temperature during ex situ CFP. Deactivation leading to partially deoxygenated vapor products occurred rapidly until B/C ≤ 0.5 by the adsorption of organic species blocking access to acid sites inside the micropores of the catalyst. This was followed by more gradual deactivation leading to primary vapor breakthrough, which we attribute to coke formation on acid sites on the external surface of ZSM-5 crystallites. Noncatalytic fast pyrolysis of Grindelia in a bench scale reactor produced oils with oxygen content (18 wt % on dry basis) and carbon yield (33%) comparable to those of CFP of woody biomass. The CFP of Grindelia further reduced the oxygen content to 7 wt % for in situ CFP and 4 wt % for ex situ CFP at B/C of 2-3. The good deoxygenation was attributed to a combination of a high H/C eff ratio and overall better quality of the pyrolysis vapors that were passed over the ZSM-5 catalyst. The high inorganic content of the Grindelia likely catalyzed pyrolysis to remove oxygenated coke precursors. This integrated CFP study demonstrated that Grindelia could be an important feedstock for generating stabilized noncatalytic and CFP oils for downstream processing into fuels and/or extraction of high-value chemicals. The preprocessing of this feedstock will be required to remove inorganics, which cause an irreversible deactivation of ZSM-5.

BIOMASS FUELS↗

DOE OSTI2019

Effect of Water Content on Sodium Chloride Sorption in Cross-Linked Cation Exchange Membranes

Ion exchange membranes used for energy generation and water purification selectively transport ions, and this characteristic is strongly influenced by ion sorption in such membranes. Although water content and fixed charge group concentration are key factors affecting ion sorption in ion exchange membranes, their individual effects on ion sorption are not often studied. Here, a series of cross-linked cation exchange membranes (CEMs) were synthesized with different water uptake values and similar fixed charge group concentrations to study the effect of water content on ion sorption in such materials. Equilibrium co-ion concentrations in all membranes were very similar at a given external salt concentration, suggesting that co-ion sorption in these materials was mainly influenced by fixed charge group concentration rather than water content per se. Equilibrium co-ion sorption data were interpreted using a thermodynamic model based on Donnan theory and Manning’s counterion condensation theory. The inhomogeneous morphology of the membranes was characterized by small-angle X-ray scattering (SAXS). The Manning parameter was used as an adjustable constant to account for morphological heterogeneity. The Manning parameter was less than the critical value for these CEMs, suggesting no counterion condensation occurred. Good agreement was observed between the model and experimental co-ion sorption data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗