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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Odd Dark Matter Halos of Isolated Gas-rich Ultradiffuse Galaxies

Abstract We analyze circular velocity profiles of seven ultradiffuse galaxies (UDGs) that are isolated and gas-rich. Assuming that the dark matter halos of these UDGs have a Navarro–Frenk–White (NFW) density profile or a Read density profile (which allows for constant-density cores), the inferred halo concentrations are systematically lower than the cosmological median, even as low as −0.6 dex (about 5 σ away) in some cases. Alternatively, similar fits can be obtained with a density profile that scales roughly as 1/ r 2 for radii larger than a few kiloparsecs. Both solutions require the radius where the halo circular velocity peaks ( R max ) to be much larger than the median expectation. Surprisingly, we find an overabundance of such large- R max halos in the IllustrisTNG dark-matter-only simulations compared to the Gaussian expectation. These halos form late and have higher spins compared to median halos of similar masses. The inner densities of the most extreme among these late-forming halos are higher than their NFW counterparts, leading to a ∼1/ r 2 density profile. However, the two well-resolved UDGs in our sample strongly prefer lower dark matter densities in the center than the simulated ones. Comparing to IllustrisTNG hydrodynamical simulations, we also find a tension in getting both low enough circular velocities and high enough halo mass to accommodate the measurements. Our results indicate that the gas-rich UDGs present a significant challenge for galaxy formation models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Protein Coatings Dictate the Dispersibility and Stability of Hydrophobic Zeolitic-Imidazolate Frameworks in Water

Metal–organic frameworks are promising materials for many biomedical technologies due to their ability to store and release large quantities of guest molecules in a predictable and tunable fashion. In biological fluids, proteins readily adsorb to the external surfaces of metal–organic framework particles through a combination of hydrophobic and electrostatic interactions. However, much remains to be understood about the nature of these protein coatings and how they influence the bulk properties of aqueous dispersions of metal–organic frameworks. Here, in this work, we show that a variety of proteins can be used to manipulate the properties of aqueous dispersions of zeolitic-imidazolate framework (ZIF) particles. Specifically, noncovalently associated protein coatings promote the formation of dispersions of hydrophobic ZIFs in water with high colloidal and hydrolytic stability, as long as the density of adsorbed proteins exceeds a critical, protein-dependent threshold. Further, these dispersions feature low viscosity and complete retention of gas carrying capacity. The wide range of properties accessible with protein coatings provides a highly modular approach to design hydrophobic metal–organic frameworks with properties tailored for specific biological applications.

adsorption↗
DOE OSTI2021

Estimating Beam-Target Heating

At Los Alamos National Laboratory, two high-current linear induction accelerators (LIAs) are used to produce bremsstrahlung source spots for flash radiography of high-explosive driven hydrodynamic experiments at the Dual Axis Radiographic Hydrodynamic Test (DARHT) facility. Measurements of the electron-beam current density profile are valuable for understanding the beam dynamics in order to improve the quality of the radiography source spot. A technique commonly used at DARHT is to image the profile in Cerenkov or Optical Transition Radiation (OTR) light created by the beam striking a thin target inserted into the beam line. Target materials include aluminized dielectrics and titanium foils for OTR, and fused silica wafers for Cerenkov radiation. A practical complication with this technique is heating of the target by the electron beam. If the beam density is too great, the target can be destroyed. Moreover, even if the beam density is kept low enough to be nondestructive, the beam can heat the target to a high enough temperature to desorb gas from the surface. In that case, direct impact ionization of the gas by beam electrons can partially neutralize the beam, causing it to over-focus, thereby spoiling the data, if not destroying the target. The purpose of this note is to review some of the fundamental physics of electron beam heating in order to provide some elementary guidance for design of these imaging experiments to avoid overheating the target. Some specific examples for materials that we often use for imaging targets and beam-target experiments are provided.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems

The large thermal gradients and high subsurface temperatures of the western region of the U.S. hold great potential for the implementation of enhanced geothermal systems (EGS). The development of these potential EGS resources requires stimulation of the reservoir to enhance permeability and it has been widely reported that a substantial amount of water will be required should conventional hydraulic stimulation be used. This presents a huge challenge and a high risk to the geothermal development because the water stress1 in these areas is already high or extremely high. The use of foam, a gas/liquid mixture predominantly composed of gas, in fracturing is considered and explored in this project as a potential approach to address water concerns with hydraulic stimulation in the development of EGS. This project, led by Oak Ridge National Laboratory (ORNL) in collaboration with Temple University, was awarded in an open lab call in 2018, and was part of the DOE GTO waterless stimulation initiative. The goal of the project was to demonstrate the feasibility of foam fracturing for EGS development through two primary tasks: Task 1: Laboratory study of the effectiveness of foam fracturing for representative geological materials, including cyclic pressurization using foam (led by ORNL) and Task 2: High temperature foam material selection and characterization (led by Temple University). In FY19, ORNL finished the critical review on serval issues associated with foam fracturing and the implementation of the proposed tasks in a lab study (Wang, et al., 2019), and completed the foam fracturing testing using cement as a model material (Wang, et al, 2020a). The work at ORNL was geared up to develop a brand-new foam testing system in FY20. The purchase of main components for the new system was finished in the first half of the FY20. The assembly of the foam testing system and foam fracturing testing were completed in the second half of the FY20 (Wang, et al., 2021a). Task 1 required the development of a test system which can be used to perform hydraulic fracturing of geological specimens with both water and foamed liquids at pressure up to 6,000 psi (41.4 MPa). The system possesses several capabilities that conventional injection systems lack for hydraulic fracturing. In addition to its ability to generate foam with controlled quality, it is capable of cycling pressure levels between specified values up to frequencies of 50 Hz. The latter capability was developed to evaluate the hypothesis that cyclic loading of samples would produce enhanced fracturing. The system consists of two sections: one for foam generation and another for foam injection. The foam is generated through separate control and pressurization of liquid and gas phases with controlled flow rates. The injection section is equipped with a low-flow Coriolis flow that monitors the density of foam to ensure the injection is in the range of target foam quality2. Experimental results of foam fracturing are reported for cylindrical granite specimens using water and aqueous N2 foam as the fracturing fluids. All experiments were performed for unconfined conditions. The effects of injection mode (i.e., monotonic vs cyclic pressurization) on breakdown pressure and failure response sample were investigated using water alone as a fracturing fluid and foams with a range of compositions. It was found that in the case of monotonic injection, the breakdown pressure of granite specimens tended to be slightly higher when fracturing with foam. Additionally, with a foam quality of 90%, the water use can be reduced by 50 to 84%, depending on hole size. On the other hand, it was observed that the breakdown pressure can be brought down to 70% of the monotonic breakdown pressure by using low cycle fatigue. Finally, discussions are presented regarding injectivity and water use reduction.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Remining and Restoring Abandoned US Mining Sites: The Case for Materials Needed for Zero-Carbon Transition

The electricity generation sector is responsible for 25% of the world’s greenhouse gas (GHG) emissions and thus has been the focus of efforts to transition to clean energy and sustainable development in many nations. In the past 20 years, renewable energy sources have been the fastest-growing energy source in the world, comprising almost 29% of the world’s electricity generation in 2020. Renewable energy sources are expected to comprise nearly 95% of the world’s power capacity growth through 2026, with a share of planned capacity expansion of up to 46% in 2026. The rapid development of renewable energy sources and technologies will require an enormous amount of raw materials to replace coal and gas plants and increase in the capacity to handle growing electricity demand because renewable energy sources have a low-power density and intermittent behavior. Accounting for the expected scale of rapidly deploying renewable energy sources that require rare earth elements (REEs), cement, and steel, the mining industry may face a supply problem for the materials critical for clean energy. And, as the exploration and development of new mining sites can be expensive and risky, the mining industry may require economic stimuli to grow supply. The increasing demand for renewable energy resources makes mining a threat to the environment unless proper regulations are established and calls for remining, cleanup, and circular economic development are made. Mining also contributes to environmental injustices related to the exploitation and pollution of lands near communities that are dependent on biodiversity in the area, while not always benefiting from technological advancements provided by the use of renewable energy and technologies. This study explored the opportunity of remining abandoned mining waste to extract metals and minerals essential for the production of renewable energy sources. The authors analyzed materials used in the production of these technologies, materials readily available in the United States, and which materials can be extracted locally in the United States from abandoned mine waste. The authors also studied environmental injustices that populations near mining sites experience and ways to mitigate these injustices, such as providing more control over extraction and cleanup activities, providing more job opportunities in those areas, and offsetting costs associated with cleanup and land restoration projects.

42 ENGINEERING↗
DOE OSTI2020

Planet-induced Vortices with Dust Coagulation in Protoplanetary Disks

In this work, we study how the dust coagulation/fragmentation will influence the evolution and observational appearances of vortices induced by a massive planet embedded in a low-viscosity disk by performing global 2D high-resolution hydrodynamical simulations. Within the vortex, due to its higher gas surface density and steeper pressure gradients, dust coagulation, fragmentation, and drift (to the vortex center) are all quite efficient, producing dust particles ranging from 1 μm to ~1.0 cm, as well as an overall high dust-to-gas ratio (above unity). In addition, the dust size distribution is quite nonuniform inside the vortex, with the mass-weighted average dust size at the vortex center (~4.0 mm) being a factor of ~10 larger than other vortex regions. Both large (~millimeter) and small (tens of microns) particles contribute strongly to affect the gas motion within the vortex. As such, we find that the inclusion of dust coagulation has a significant impact on the vortex lifetime and the typical vortex lifetime is about 1000 orbits. Furthermore, after the initial gaseous vortex is destroyed, the dust spreads into a ring with a few remaining smaller gaseous vortices with a high dust concentration and a large maximum size (~millimeter). At late time, the synthetic dust continuum images for the coagulation case show as a ring inlaid with several hot spots at the 1.33 mm band, while only distinct hot spots remain at 7.0 mm.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Cosmological Constraints from Gas Mass Fractions of Massive, Relaxed Galaxy Clusters

We present updated cosmological constraints from measurements of the gas mass fractions (f(gas)) of massive, dynamically relaxed galaxy clusters. Our new data set has greater leverage on models of dark energy, thanks to the addition of the Perseus cluster at low redshifts, two new clusters at redshifts z greater than or similar to 1, and significantly longer observations of four clusters at 0.6 < z < 0.9. Our low-redshift (z < 0.16) f(gas) data, combined with the cosmic baryon fraction measured from the cosmic microwave background (CMB), imply a Hubble constant of h = 0.722 +/- 0.067. Combining the full f(gas) data set with priors on the cosmic baryon density and the Hubble constant, we constrain the dark energy density to be Omega(Lambda) = 0.865 +/- 0.119 in non-flat Lambda cold dark matter (cosmological constant) models, and its equation of state to be in flat, constant-w models, respectively 41percent and 29percent tighter than our previous work, and comparable to the best constraints available from other probes. Combining f(gas), CMB, supernova, and baryon acoustic oscillation data, we also constrain models with global curvature and evolving dark energy. For the massive, relaxed clusters employed here, we find the scaling of f(gas) with mass to be consistent with a constant, with an intrinsic scatter that corresponds to just similar to 3percent in distance.

clusters: general – X-rays:↗
DOE OSTI2022

AGR-5/6/7 Final Release-to-Birth Ratio Data Analysis

AGR-5/6/7 is the last of a series of Advanced Gas Reactor (AGR) experiments conducted in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) in support of development and qualification of tristructural isotropic (TRISO) low-enriched fuel for use in the high-temperature gas cooled reactor (HTGR). AGR configuration and irradiation conditions are based on prismatic HTGR technology that is distinguished primarily through the use of helium coolant, a low-power-density ceramic core capable of withstanding very high temperatures, and TRISO-coated particle fuel. The AGR tests provide valuable irradiation-performance data to support fuel process development, qualify fuel for normal operation and accident conditions, and support development and validation of fuel performance and fission-product (FP) transport models and codes. Each AGR test consists of multiple independently controlled and monitored capsules containing fuel compacts placed in a graphite cylinder shrouded by a steel shell. Release-to-birth ratios (R/B) for fission-gas isotopes released from each capsule are calculated from release rates, measured by germanium detectors in the Fission Product Monitoring System (FPMS) installed downstream from each capsule, and birth rates calculated using numerical models of FG generation. The R/Bs are a critical measure of the ability of the fuel kernel, the particle coating layers, and the compact matrix to retain fission-gas atoms, preventing their release into the sweep-gas flow, and the impact of initially defective particles and/or particle-coating failures that occur during irradiation. For fission-gas isotopes, particle failure is defined as failure of all coating layers, allowing gaseous fission atoms to escape from a particle. During the first five cycles (162B ? 165A), R/Bs were stable in the 10-8?10-6 range, and no in-pile particle failures were observed, based on the gross gamma counts. The maximum R/B value of around 2 ? 10-6 for Kr-85m resulted from the presence of as-fabricated exposed kernels (based on the high exposed kernel fraction), the dispersed uranium, and high fuel particle temperatures in Capsule 1. Comparison of capsule-measured R/Bs from these early cycles to predictions using the previously developed AGR R/B model demonstrated FG release from the AGR-5/6/7 TRISO fuel was comparable to that of previous experiments. In addition, the Kr-85m R/B per-exposed-kernel values are comparable to R/B values obtained in AGR-3/4 irradiation experiment and four irradiation experiments performed during 1980s: (1) HRB-17/18, (2) COMEDIE-BD1, (3) HFR B1, and (4) HRB-21. In contrast, all measured R/B values are lower than predictions by the commonly used Richards and German models, which are intentionally conservative. A large number of in-pile particle failures occurred in Capsule 1 by the end of Cycle 166A. During the final four cycles (166A ? 168A), apparent damage to the Capsule 1 gas line appeared to cause FG leakage from that capsule into the other four capsules, resulting in an increase in fission gas (FG) detected in the effluent for all capsules. Isolation of the Capsule 1 gas line during the last three cycles also prevented measurement of its FG release. Thus, R/Bs in all capsules after Cycle 166A are highly uncertain because of undefined amount of leakage from Capsule 1, especially for long-lived isotopes. A few hundred in-pile particle failures were estimated for Capsule 1 before the end of Cycle 166A, but the total number of failures is unknown due to the lack of FG release data in the later cycles. Based primarily on evidence from the gross gamma counts during Cycle 168A, approximately 15 particles failed in Capsule 3 and four particles failed in Capsule 2. In-pile failures in Capsule 3 were anticipated because this capsule was designed to operate beyond the HTGR normal operating temperature range. In contrast, no in-pile failures were identified in the top two capsules (4 and 5) based on the absence of the typical spikes in gross gamma counts and low failure estimates using the AGR model, developed in INL/EXT-14-32970, for R/B of the short-lived isotopes (Kr-89 and Xe-137) with minimal leakage from Capsule 1.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Meter-scale plasma waveguides for multi-GeV laser wakefield acceleration

Here, we present results from two new techniques for the generation of meter-scale, low density (~10 17 cm -3 on axis) plasma waveguides, the “two-Bessel” technique, and the “self-waveguiding” technique. Plasma waveguides of this density and length range are needed for demonstration of a ~10 GeV laser wakefield accelerator module, key for future staging for a ~TeV lepton collider. Both techniques require the use of high quality ultrashort pulse Bessel beams to efficiently and uniformly ionize hydrogen gas in meter-scale supersonic gas jets via optical field ionization. We review these two techniques, describe our meter-scale gas jets, and present a new method for correction of optical aberrations in Bessel beams. Finally, we briefly present results from recent experiments employing one of our techniques, demonstrating quasi-monoenergetic acceleration of ~5 GeV electron bunches in 20 cm long, low density plasma waveguides.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Hydrogen Production from Polyethylene Pyrolysis

Hydrogen is anticipated to play a pivotal role in the future of clean energy and decarbonization efforts, serving as an energy storage medium, a power generation source, and a clean fuel for transportation. While most hydrogen is produced from carbonaceous fossil feedstocks like natural gas, petroleum, and coal, there is growing interest in using refuse-derived fuels such as waste plastics and municipal solid waste (MSW) as alternative feedstocks. Thermochemical processes such as pyrolysis and catalytic cracking can convert nonrecyclable plastics and organic MSW components to produce hydrogen with lower life cycle greenhouse gas emissions when coupled with CO 2 capture. Such approaches not only address waste-management challenges but also reduce methane emissions from landfills. Furthermore, waste feedstocks are low cost and can support meeting demands for hydrogen across various industries. In this work we examined production of hydrogen from high-density polyethylene (HDPE) as a model polymer using pyrolysis. Analytical studies of pyrolysis utilizing gas chromatography–mass spectrometry (GC/MS) provide insights into conversion pathways for plastic waste, potentially reducing the environmental footprint of traditional hydrogen production methods. This work generates a baseline methodology for hydrogen production from plastic pyrolysis with and without a catalyst and the necessary product distribution baseline from key single plastics. The effect of pyrolysis temperature on the conversion of HDPE was evaluated both with and without a catalyst(s), and the product distributions measured via GC/MS were identified and hydrogen formation was quantified. These results will help guide future research efforts to optimize catalysts and processes for more efficient hydrogen production and mixed plastic waste management.

Catalysts↗
DOE OSTI2020

Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer

Identifying efficient electrocatalysts with low overpotential and high selectivity for producing ammonia from nitrogen gas is essential for any future electrocatalytic nitrogen reduction reaction (NRR)-based ammonia synthesis. Via density functional theory calculations and the computational hydrogen electrode model, we systematically examine the prospect of using a single-transition-metal (TM)-atom-doped graphene-like GaN (g-GaN) monolayer as an electrocatalyst for artificial nitrogen reduction. Among 15 TMs investigated, the Mo-doped g-GaN (Mo@g-GaN) monolayer is the only electrocatalyst predicted to be feasible for the NRR. The Mo@g-GaN monolayer satisfies all screening criteria considered for activating the inert N≡N triple bond effectively, including stabilization of the adsorbed (*) NRR intermediate *NNH and destabilization of the *NH 2 species. This monolayer also possesses sufficient overall stability. A complete analysis of the likely mechanisms involved in the NRR on this catalyst suggests that the Mo@g-GaN monolayer could exhibit promising NRR catalytic activity. It achieves this via one specific (distal) pathway, which has a very low onset potential of –0.33 V vs the reversible hydrogen electrode (RHE), corresponding to a low overpotential of 0.42 V vs the RHE, defined using the measured equilibrium potential for NRR of 0.09 V vs the RHE. The potential-determining step, conversion of *NH 2 to *NH 3 , also exhibits a surmountable barrier of 0.42 eV, suggesting kinetics will be facile. Finally, the Mo@g-GaN monolayer is predicted to exhibit substantial selectivity (~31%) toward ammonia synthesis over the competing hydrogen evolution reaction. The finding presented in this work may open a potential route for artificial ammonia synthesis using a single-atom catalyst under ambient conditions.

25 ENERGY STORAGE↗
DOE OSTI2022

A kinematic excess in the annular gap and gas-depleted cavity in the disc around HD 169142

ABSTRACT We present ALMA band 6 images of the 12CO, 13CO, and C18O J = 2-1 line emissions for the circumstellar disc around HD 169142, at ∼8 au spatial resolution. We resolve a central gas-depleted cavity, along with two independent near-symmetric ring-like structures in line emission: a well-defined inner gas ring [∼25 au] and a second relatively fainter and diffuse outer gas ring [∼65 au]. We identify a localized super-Keplerian feature or vertical flow with a magnitude of ∼75 ms−1 in the 12CO map. This feature has the shape of an arc that spans azimuthally across a position angle range of −60° to 45° and radially in between the B1[26au] and B2[59au] dust rings. Through reconstruction of the gas surface density profile, we find that the magnitude of the background perturbations by the pressure support and self-gravity terms are not significant enough to account for the kinematic excess. If of planetary origin, the relative depletion in the gas-density profile would suggest a 1 MJ planet. In contrast, the central cavity displays relatively smooth kinematics, suggesting either a low-mass companion and/or a binary orbit with a minimal vertical velocity component.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measurements of the thermal Sunyaev-Zel’dovich effect with ACT and DESI luminous red galaxies

Cosmic Microwave Background (CMB) photons scatter off the free-electron gas in galaxies and clusters, allowing us to use the CMB as a backlight to probe the gas in and around low-redshift galaxies. The thermal Sunyaev-Zel’dovich effect, sourced by hot electrons in high-density environments, measures the thermal pressure of the target objects, shedding light on halo thermodynamics and galaxy formation, and providing a path toward understanding the baryon distribution around cosmic structures. We use a combination of high-resolution CMB maps from the Atacama Cosmology Telescope and photometric luminous red galaxy catalogs from the Dark Energy Spectroscopic Instrument to measure the thermal Sunyaev-Zel’dovich signal in four redshift bins from 𝑧 = 0.4 to 𝑧 = 1.2, with a combined detection significance of 19⁢𝜎 when stacking on the fiducial CMB Compton-𝑦 map. We discuss possible sources of contamination, finding that residual dust emission associated with the target galaxies is important and limits current analyses. We discuss several mitigation strategies and quantify the residual modeling uncertainty. Furthermore, this work complements closely related measurements of the kinematic Sunyaev-Zel’dovich and weak lensing of the same galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Assessing High Burnup U-19Pu-10Zr Fuel Performance against Historical and Modeled Behavior

Advancing the deployment of sodium-cooled fast reactors (SFRs) requires thorough testing of metallic fuel pins under accident conditions to establish safe operational limits of high burnup fuel. To conduct transient testing, a comprehensive understanding of steady-state fuel behavior obtained through both experimental characterization and accurate predictive capabilities is needed. This study comparatively assesses the steady-state irradiation performance of two high burnup U-19Pu-10Zr fuel pins, DP-36 and DP-40, irradiated under prototypic fast reactor conditions in preparation for planned safety testing at the Transient Reactor Test Facility. Since DP-40 was designated for use in the test and DP-36 serves as its sibling pin, non-destructive, engineering-scale post-irradiation examinations (PIE) were conducted on both pins while destructive examinations were performed exclusively on DP-36. The results were then assessed against historical performance data from similar fuel pins irradiated in the Experimental Breeder Reactor-II. Additionally, the steady-state irradiation of each pin was modeled using the BISON fuel performance code to assess the accuracy of current modeling capabilities in predicting the baseline irradiation behavior. Non-destructive examinations included neutron radiography to measure fuel column elongation, gamma scanning to verify pin integrity and fission product migration, and profilometry to assess dimensional changes. Benchmarking against existing PIE data revealed consistent patterns in axial fuel column growth and cladding diametral strain, though both pins exhibited longer low-density “fluff” structures, which can have implications for core reactivity and source term calculations. Destructive examinations on DP-36 included fission gas release analysis and sectioning for optical microscopy, which showed more complex constituent redistribution patterns than the traditionally accepted 3-ring model. The axial evolution of fractional areas and porosities of each of the redistributed zones were quantified and presented. Modeling comparisons showed agreement in fractional fission gas release but consistently overestimated axial and radial swelling and disagreed with measured axial porosity patterns. These conservative overpredictions suggested that the pins would appear closer to failure or operational limits at the start of transient tests, potentially leading to higher strain accumulation during the transient. While conservative estimates provide safety margins, they can negatively impact fuel economics. A review of the swelling models identified areas for improvement in the gaseous swelling, solid swelling, and fuel hot-pressing models when applied to ternary fuel. The results of this study highlight the critical importance of conducting pre-test characterization on both test and sibling pins to accurately capture steady-state fuel behavior, providing a precise baseline for post-test evaluations and essential inputs for transient modeling of the planned experiments. The analysis also revealed significant data gaps that require further investigation to enhance the understanding and prediction of fuel swelling and pore dynamics. Collecting comprehensive data across different irradiation conditions, burnup levels, and fuel compositions are essential for refining existing models and developing mechanistic models for both binary and ternary metallic fuels, ultimately improving the integration of modeling and experimental approaches in accident testing.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Effects of surface species and homogeneous reactions on rates and selectivity in ethane oxidation on oxide catalysts

Selective alkane oxidations on metal oxide catalysts involve complex mechanisms with multiple reactions in series and parallel, different types of reduced and oxidized surface species, and potential contributions from gas-phase reactions. We report kinetics and thermodynamics of elementary steps involved in C 2 H 6 -O 2 reactions on SiO 2 -supported small vanadium oxide domains are determined using density functional theory. These surface reactions together with gas-phase mechanisms are incorporated in kinetic simulations to determine how surface and gaseous reactions interact and contribute to rates and selectivity. The results show that gas-phase reactions within pore volumes in contact with the catalyst contribute significantly to C 2 H 6 activation rates, even at conditions where gas-phase reactions in empty volumes without catalyst are negligible. The majority of C 2 H 6 activations occur on the surface, via H abstraction by vanadium oxo species present at terminal lattice oxygens. The gas-phase activations via H-abstraction by OH radicals also exhibit significant contributions. The reduced centers formed by reactions at vanadium oxo species are re-oxidized rapidly and, therefore, are present in very small concentrations at reaction conditions. The re-oxidation steps lead to the formation of HO 2 radicals and surface peroxo species that are also rapidly consumed and are present in small concentrations. The peroxo species preferentially convert C 2 H 4 to its epoxide product and influence selectivity even at low concentrations. The gas-phase reactions decrease the concentrations of peroxo species and improve selectivity slightly. The effects of reaction conditions and catalyst site density provide further insights into how factors beyond conversions at lattice oxygens influence rates and selectivity in alkane oxidation reactions of significant industrial importance.

42 ENGINEERING↗
DOE OSTI2025

Biobased Poly(dodecylene Furanoate) with Inherent Advantages in Performance and Circularity

Biobased polymers are gaining traction toward more sustainable flexible-film packaging, yet overcoming trade-offs between their performance properties and end-of-life (EoL) options still remains a challenge. Here, it is shown that biobased poly(dodecylene 2,5-furanoate) (PDDF), synthesized via both step-growth polycondensation and chain-growth ring-opening polymerization methods, exhibits advantages not only in gas barrier properties but also in EoL options due to its biodegradability and closed-loop chemical circularity. Specifically, PDDF displays significantly lower oxygen and carbon dioxide permeability than commercial poly(butylene adipate-co-terephthalate) (PBAT) and linear low-density polyethylene , alongside a markedly higher modulus (by ≈3 ×) and reduced water vapor transmission rate compared to PBAT. This superior performance is attributed to the inherently rigid, polar, H-bonding furan rings that enhance chain interaction, packing and crystallinity and thus reduce free volume impeding gas diffusion, while the long hydrophobic dodecylene segments inhibit water permeation. Furthermore, PDDF can be recycled back to its cyclic monomer by base-catalyzed depolymerization or diester and diol monomers by simple methanolysis. These superior barrier properties, coupled with biodegradation and closed-loop circularity, highlight the potential of the biobased PDDF as a more sustainable alternative for packaging.

Poly(dodecylene 2,5-furanoate) (PDDF)↗
DOE OSTI2025

Assessment of buffer-IPyC thermomechanical debonding behavior using new experimental strength data in BISON

TRIstructural ISOtropic (TRISO) fuel is a nuclear fuel commonly used in High Temperature Gas-cooled Reactors (HTGRs). A single sub-millimeter-diameter TRISO fuel particle consists of a spherical fuel kernel surrounded by four coating layers: a low-density pyrocarbon buffer layer, an inner pyrolytic carbon (IPyC) layer, a silicon carbide (SiC) layer, and an outer pyrolytic carbon (OPyC) layer. The kernel is commonly made of UO2 or a mixture of uranium carbide and uranium oxide (UCO). During reactor operation, the TRISO coating layers are subjected to irradiation-induced dimensional changes and the associated thermomechanical behavior of each layer. One of the observed behaviors is gap formation between the buffer and IPyC layer due to the porous buffer’s irradiation-induced shrinkage exceeding that of the IPyC layer. Not all irradiated particles will experience buffer-IPyC gap formation. The debonding may be partial, or it may be nearly total. However, from post-irradiation examination of UCO TRISO fuels irradiated as part of the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program, it was concluded that partial buffer-IPyC debonding was the most common type of buffer-IPyC interaction. To predict TRISO thermomechanical performance, multi-physics models have been built that are being continually updated and refined. The BISON code is a finite element-based nuclear fuel performance code that may be used for 1D, 2D, and 3D TRISO particle simulations. This code is used to calculate fuel temperature, kernel swelling, buffer densification, thermal and irradiation creep, fracture, and fission gas production and release. One of the recent additions to the BISON code is the ability to model the process of layer debonding. This paper will focus on the simulation results of the improved BISON debonding model that will utilize updated strengths measured from irradiated AGR TRISO fuel particles. The new experimental strength data from micromechanical tests of irradiated TRISO fuel samples were exercised in the BISON simulations and compared to baseline strength data to assess their applicability in the models. This also includes updated buffer-IPyC bond strengths to simulate layer delamination. Based on current experimental observations it is noted that the buffer-IPyC separation occurs not exactly at the junction of these two layers, but more on the side of the buffer layer. That observation is also implemented in the TRISO interface debonding model. This improved modeling approach using experimental strength data to characterize buffer-IPyC debonding and its potential subsequent cracking will be presented in the paper along with comparisons to available experimental observations.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗