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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Computational modeling and validation of a modified Marple cascade impactor

Oak Ridge National Laboratory (ORNL) is investigating respirable aerosol fractions from failed high-burnup (HBU) commercial spent nuclear fuel (CSNF) rods (Montgomery et al., 2022). The work aims to characterize the source term of radioactive aerosols that could result from mechanical failure and handling of failed fuel rods during storage and/or transportation. The experiment involves capturing and characterizing aerosols from a four-point bending experiment of fueled rod segments at ORNL’s Irradiated Fuels Examination Laboratory (IFEL). For this, a Marple cascade impactor (Series 290) with the ability to collect particles up to aerodynamic equivalent diameters of ~15 μm was tested for feasibility. The commercially available Marple cascade impactor design was modified for the experiment, where the cascade inlet was replaced with a 3D printed inlet nozzle. Collection efficiency curves were then generated with the modified impactor, and the cascade’s performance was tested using ISO dust capture experiments followed by SEM analysis of the collection and computational modeling. The current work highlights the performance testing and experimental validation of this modified Marple Impactor for spent nuclear fuel aerosol collection.

Kumar, Vineet↗
DOE OSTI2024

Comparing Interaction Graphs on Cascading Outages under Different Loading Conditions

Interaction graphs on cascading outages of power systems provide valuable insights into how cascading outages evolve and propagate, and which components and links are critical to the propagation of cascading outages, enabling further development of mitigation strategies to support decision-making. However, the sensitivity of the interaction graph’s topology to the system’s loading condition has not been studied sufficiently. This paper compared interaction graphs under various loading conditions on the Northeastern Power Coordinating Council 140-bus system, and discovers the strong relationships between the graph topology, the cascade size distribution, and the load condition. Accordingly, three representative interaction graphs are constructed and illustrated.

Guo, Zhenping↗
DOE OSTI2025

Bio‐Inspired Cascade Photocatalysis on Fe Single‐Atom Carbon Nitride Upcycles Plastic Wastes for Effective Acetic Acid Production

Plastic imposes a critical threat to the environment, ecosystems, and human health because of the low utilization efficiency of plastics. Here, we demonstrate a sustainable, highly efficient cascade photocatalysis for upcycle plastics to value-added acetic acid using Fe single-atom catalysts (Fe@C 3 N 4 SAC) at ambient conditions. Inspired by Phanerochaete chrysosporium microbial, the defective Fe@C 3 N 4 SAC acts as a bifunctional cascade photocatalyst for both Fenton-like and CO 2 reduction reactions. During the reaction, hydroxyl radicals (*OH) form and subsequently oxidize plastics into CO 2 intermediates. These CO 2 intermediates are then photo-reduced to CH 3 COOH on the same catalyst via cascade photocatalysis. The mechanism is confirmed by in situ multimodal microscopy and spectroscopies, with density functional theory calculations. A state-of-art CH 3 COOH yield of 63.8 mg h −1 gcat −1 from PVC, 12.7 mg h −1 gcat −1 from PE, 5.4 mg h −1 gcat −1 from PET, and 5.3 mg h −1 gcat −1 from PP are directly obtained under AM1.5G solar irradiation and further validated under real sunlight (≈0.6 sun), achieving 5.6 mg h −1 gcat −1 from PET, using low-cost Fe@C 3 N 4 SAC in a sealed reactor by enhancing the photon transport and utilization efficiency. The techno-economic analysis shows it is promising to practically mitigate plastic based on broader social welfare assessments.

cascade photocatalysis↗
DOE OSTI2020

A signal compensation based cascaded PI control for an industrial heat exchange system

Since the characteristics of the industrial heat exchange system (HES) are drastically affected by variations of the steam pressure, ambient temperature and water quality, it is difficult for the classical cascade PI control system to meet the desirable control objectives. Therefore, in this paper, a deterministic linear model with unmodeled dynamics is used to describe the dynamic characteristics of the HES. It should be noted that the unmodeled dynamics at the previously sampled instant can be calculated using actual measurements and that the tracking error, which includes effects of the rate of changes of unmodeled dynamics on the controlled model, can be accurately determined. An additional compensating signal is obtained with the feedforward control together with a one-step optimal control law. Consequently, the cascade PI control strategy with the signal compensation is established. Furthermore, the simulation and industrial application show that the proposed method can effectively improve the performance of the cascade PI control system, especially when the unmodeled dynamics is subjected to unknown variations.

42 ENGINEERING↗
DOE OSTI2022

Evaluating cascaded and tunable phase change materials for enhanced thermal energy storage utilization and effectiveness in building envelopes

The incorporation of phase change materials (PCMs) in envelope is considered an effective thermal energy storage (TES) method for energy savings and load flexibility in buildings. However, an important limitation of PCMs is their fixed and narrow transition temperature range. Because the interior temperature setpoints are typically different in summer versus winter, and the exterior temperature varies substantially above and below the setpoints during the year, PCMs with a fixed transition temperature are utilized only during part of the year. In this paper, we provide an extensive numerical analysis of the performance of a lightweight building envelope containing three different types of PCMs: traditional single-layer PCM with a fixed transition temperature, novel cascaded two-layer PCM with different transition temperatures, and a "futuristic" tunable PCM whose transition temperature can be varied in-situ using external excitation. We compare their performances by evaluating the relationship between the PCM utilization and parameters such as latent heat, transition temperature range, PCM thickness, and PCM location. While traditional PCMs are mostly active during one season, properly designed cascaded and tunable PCMs can be active much longer, thereby allowing load shift and energy savings in both heating and cooling seasons. Under the operating conditions considered in this study, tunable PCMs performed best, providing the highest utilization (about 2 times the traditional PCMs) and enhanced effectiveness (up to 99% peak load reduction in cooling season and 34% peak load reduction in heating season) with the same amount of material as the traditional PCMs; however, cascaded PCMs can be a good alternative while tunable PCMs are unavailable.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Cascade of transitions in twisted and non-twisted graphene layers within the van Hove scenario

Abstract Motivated by measurements of compressibility and STM spectra in twisted bilayer graphene, we analyze the pattern of symmetry breaking for itinerant fermions near a van Hove singularity. Making use of an approximate SU(4) symmetry of the Landau functional, we show that the structure of the spin/isospin order parameter changes with increasing filling via a cascade of transitions. We compute the feedback from different spin/isospin orders on fermions and argue that each order splits the initially 4-fold degenerate van Hove peak in a particular fashion, consistent with the STM data and compressibility measurements, providing a unified interpretation of the cascade of transitions in twisted bilayer graphene. Our results follow from a generic analysis of an SU(4)-symmetric Landau functional and are valid beyond a specific underlying fermionic model. We argue that an analogous van Hove scenario explains the cascade of phase transitions in non-twisted Bernal bilayer and rhombohedral trilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Design principles of tandem cascade photoelectrochemical devices

Cascade photoelectrocatalysis (PEC) is a possible method to improve the selectivity of solar-driven CO 2 reduction (CO 2 R). This concept can be realized by coupling different CO 2 R catalysts to different subcells in a multijunction photovoltaic (PV) stack. Efficient implementation will require careful tuning of the photocurrents and design of the photovoltages provided by the subcells to the CO 2 R catalysts in such a way as to facilitate the target reaction. Here, we outline the design principles of the tandem PEC approach using two-step conversion of CO 2 to ethylene in aqueous electrolyte, via a CO intermediate, as a model system. To perform this reaction, the first coupled PV-catalyst component should provide 4 electrons to reduce 2 molecules of CO 2 to CO; the second component should provide 8 electrons to reduce 2 CO molecules to C 2 H 4 . Based on known CO 2 R catalysts, the overpotential required to produce CO can be less than that required to reduce it to ethylene, creating the opportunity for improved efficiency. Cascade PEC can be realized in a three-terminal tandem (3TT) configuration using III–V-semiconductor based subcells coupled to Au (produces CO intermediate) and Cu (converts CO to ethylene). The current to each catalyst can be controlled by the area of the subcell exposed to the electrolyte, and the photovoltage is determined by the materials selected and device configuration. Operating conditions are found by simulating the coupled system using the open-source circuit simulator SPICE (Simulation Program with Integrated Circuits Emphasis). We identify conditions under which a 3TT configuration can have a higher solar to chemical conversion efficiency compared to a two-terminal two-junction tandem (2T 2J) with the same absorbers and a Cu catalyst only. We also show that 3TT PEC devices can be less sensitive to variations in catalyst activity compared to 2T devices. Lastly, we discuss the applications of cascade PEC to CO 2 reduction, using different intermediates, and to other chemical networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Toward a fully coherent tender and hard X-ray free-electron laser via cascaded EEHG in fourth-generation synchrotron light sources

Free-electron-laser-based beamlines utilize fully coherent laser pulses with extremely narrow bandwidth allowing direct use of X-rays without monochromators. This could be very beneficial for all users of current and future fourth-generation diffraction-limited synchrotron light sources (DL-SLSs) who need narrowband full-coherence high-brightness X-ray pulses. Based on our previous finding, i.e. that separating the two stages of echo-enabled harmonic generation (EEHG) with a few extra bending-magnet sections provides an effective way to increase the momentum compaction of chicane 1, one can simultaneously achieve adequate prebunching at extremely high harmonics as well as keep the energy modulation to the ideal minimum. This could open the door for cascaded EEHG, toward fully coherent tender and hard X-ray wavelengths. Built on our compact design of a twin-pulse seeding electron beam with an adjustable delay and timing jitter at the level of a few femtoseconds, a cascaded EEHG can be implemented, which includes two EEHG beamlines, where the radiation pulse generated by the first beamline with harmonic $h$ 1 could be used as the input seed laser pulse to the second beamline with harmonic $h$ 2 . Hence, the second radiator could potentially reach very high harmonics [$h$ = $h$ 1 (20)$h$ 2 (25–100)] from 500 to 2000, corresponding to tender and hard X-ray wavelengths. It is demonstrated that the cascaded EEHG scheme is compatible with almost any current or planned fourth-generation DL-SLS, with significant benefits for space-limited storage rings in particular. The main advantage is that this scheme requires almost no change of the storage-ring lattice and is fully compatible with other beamlines. Current proposals for rings with much longer straight sections would add self-amplified spontaneous emission as another viable option for storage-ring-based free-electron lasers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A resilient network recovery framework against cascading failures with deep graph learning

Because of the increasing importance and dependencies of infrastructure networks and the potential for massive cascading failures in real-world network systems, maintenance optimization to effectively reduce system performance loss caused by diverse disruptions is of significant interest among researchers and practitioners. In this work, a new recovery framework was developed to rapidly identify important system components for maintenance to improve network resilience against cascading failures. Here this work provides distinct advantages to determine an optimal maintenance priority by combining real-time network structure importance with other maintenance prioritization based on customer preference. This approach adopts structural graph embedding and deep reinforcement learning to extract real-time network topology information (such as minimum vertex cover) to update the maintenance priority during the recovery process. Based on the case studies on synthetic networks and a US airport network, the proposed recovery framework with real-time network topology awareness shows better performance than other maintenance prioritization strategies regarding resilience enhancement. This work improves the understanding of how the changing network structure influences maintenance effects. It also provides insights of the practical usefulness of advanced deep learning on helping optimal maintenance prioritization to effectively reduce the intensity and extent of cascading failures.

42 ENGINEERING↗
DOE OSTI2025

Experimental and Computational Characterization of a Modified Sioutas Cascade Impactor for Respirable Radioactive Aerosols

Oak Ridge National Laboratory is collecting and characterizing aerosols released when spent nuclear fuel (SNF) rods are fractured in bending. An aerosol collection system was designed and tested to collect respirable sized (<10 μm aerodynamic diameter [AED]) particulates inside a hot cell facility. The setup is a modified version of the commercially available Sioutas cascade impactor, to which additional stages were added to expand the aerosol collection range from 2.5 to ~15 μm AED. To accommodate the additional stages and specific test conditions, the operating flow rate for aerosol collection was reduced, and testing was conducted by using pressure drop measurements, surrogate dust collection, and particle size characterization. The fluid flow distribution within the cascade and its stages was simulated in STAR-CCM+, and the stage-wise pressure drops obtained using the computational fluid dynamics model were then compared to experimental data. Lagrangian particle simulations were also performed, and stage-wise collection statistics were obtained from the simulation for comparison with the experimental data obtained using SNF-surrogate dust particles. The results provide valuable insights into the stage-wise particle collection characteristics of the modified cascade impactor and can also be used to improve the prediction accuracy of the manufacturer-determined analytical correlations.

aerosol modeling↗
DOE OSTI2026

Reaction Diffusion Modelling of 3D Pillar Electrodes in Single-Catalyst CO 2 Reduction Cascades

Effective electrochemical CO 2 reduction to liquid fuels requires that the local catalytic environment facilitates the desired reactivity, yet a microscopic understanding of this environment is difficult to achieve from experiment alone. In this work, a 3D reaction-diffusion model was developed to explore the effects of electrode surface area and local geometry on the performance of a heterogeneous catalyst that performs a two-step CO 2 reduction cascade reaction to CO and then CH 3 OH under aqueous conditions. Kinetic parameters for the model were inspired by experimental results using a cobalt phthalocyanine (CoPc) catalyst. Three-dimensional architectures composed of arrays of square pillars with varying dimensions and either smooth or periodically modulated surfaces were tested, revealing the extent to which geometry modulates the performance of the cascade reactions. Although structural variations modulate local concentration gradients, we find that electrochemically active surface area predominantly governs the overall cascade reaction. Moreover, the results suggest that supersaturation of CO, with concentrations up to ten-fold higher than the equilibrium solubility limit, might be critical for more efficient conversion to CH 3 OH. For any given geometry, the spatially averaged ratio of [CO] to [CO 2 ] is dictated by the electrochemically active surface area and determines the yield of CH 3 OH. For a fixed surface area, geometries that spatially confine the electrolyte yield moderate local [CO] to [CO 2 ] ratios within small volumes. In contrast, less confining geometries result in a broader distribution of local ratios spread over larger volumes, with both configurations yielding the same spatially averaged [CO] to [CO 2 ] ratio. These insights provide valuable design principles—highlighting the critical importance of surface area and possibly CO supersaturation—for engineering advanced electrode architectures that leverage intermediate trapping and CO supersaturation to enhance overall performance in tandem CO 2 reduction systems.

COMSOL↗
DOE OSTI2024

A One‐Pot Biocatalytic Cascade to Access Diverse l ‐Phenylalanine Derivatives from Aldehydes or Carboxylic Acids

Abstract Nonstandard amino acids (nsAAs) that are l ‐phenylalanine derivatives with aryl ring functionalization have long been harnessed in natural product synthesis, therapeutic peptide synthesis, and diverse applications of genetic code expansion. Yet, to date, these chiral molecules have often been the products of poorly enantioselective and environmentally harsh organic synthesis routes. Here, we reveal the broad specificity of multiple natural pyridoxal 5′‐phosphate (PLP)‐dependent enzymes, specifically an l ‐threonine transaldolase, a phenylserine dehydratase, and an aminotransferase, toward substrates that contain aryl side chains with diverse substitutions. We exploit this tolerance to construct a one‐pot biocatalytic cascade that achieves high‐yield synthesis of 18 diverse l ‐phenylalanine derivatives from aldehydes under mild aqueous reaction conditions. We demonstrate the addition of a carboxylic acid reductase module to this cascade to enable the biosynthesis of l ‐phenylalanine derivatives from carboxylic acids that may be less expensive or less reactive than the corresponding aldehydes. Finally, we investigate the scalability of the cascade by developing a lysate‐based route for preparative‐scale synthesis of 4‐formyl‐ l ‐phenylalanine, a nsAA with a bio‐orthogonal handle that is not readily market‐accessible. Overall, this work offers an efficient, versatile, and scalable route with the potential to lower manufacturing costs and democratize synthesis for many valuable nsAAs.

Anderson, Shelby R. [Department of Chemical and Bi↗
DOE OSTI2020

Cascade decays of heavy Higgs bosons through vectorlike quarks in two Higgs doublet models

We study cascade decays of heavy neutral Higgs bosons through vectorlike quarks. We focus on scenarios where decay modes into pairs of vectorlike quarks are not kinematically open which extends the sensitivity of the LHC to larger masses. Assuming only mixing with the third family of standard model quarks the new decay modes of heavy Higgs bosons are: H → t 4 t → Wbt, Ztt, htt and H → b 4 b → Wtb, Zbb, hbb, where t 4 (b 4 ) is the new up-type (down-type) quark mass eigenstate. In the numerical analysis we assume the CP even Higgs boson in the two Higgs doublet model type-II but the signatures are relevant for many other scenarios. We identify the region of the parameter space where these decay modes are significant or can even dominate, and thus they provide the best opportunities for the simultaneous discovery of a new Higgs boson and vectorlike quarks. We further explore the reach of the High Luminosity LHC for two representative decay modes,t 4 → Zt → ℓℓt and b 4 → Zb → ℓℓb, and found that cross sections at a 0.1 fb level can be probed with simple cut based analyses. We also find that the rates for Higgs cascade decays can be much larger than the rates for a single production of vectorlike quarks. Furthermore, the reach for vectorlike quarks in Higgs cascade decays and pair production extends to comparable masses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Dark fluxes from electromagnetic cascades

We study dark sector production in electromagnetic (EM) cascades. This problem requires accurate simulations of Standard Model (SM) and dark sector processes, both of which impact angular and energy distributions of emitted particles that ultimately determine flux predictions in a downstream detector. We describe the minimal set of QED processes which must be included to faithfully reproduce a SM cascade, and identify a universal algorithm to generate a dark sector flux given a Monte-Carlo simulation of a SM shower. We provide a new tool, "Image missing", which simulates EM cascades with associated dark vector production, and compare it against existing literature and “off the shelf” tools. The signal predictions at downstream detectors can strongly depend on the nontrivial interplay (and modelling) of SM and dark sector processes, in particular multiple Coulomb scattering and positron annihilation. We comment on potential impacts of these effects for realistic experimental setups.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Enabling event-by-event precision in γ-ray cascades for neutron-induced reactions

Neutron-induced γ-ray spectra provide key inputs for modern active interrogation applications. A precise modeling of the nuclear reaction and subsequent emission of γ rays is challenging and often impossible due to limitations on evaluated data file formats and nuclear transport simulation codes. We present a framework that addresses these challenges by combining experimental data and reaction-model calculation outputs into an extended candidate version of the Generalized Nuclear Data Structure (GNDS) file, the successor format for the legacy Evaluated Nuclear Data File (ENDF-6). This proposed GNDS hierarchical format contains all the necessary ingredients for inline γ-ray cascade reproduction with event-by-event precision, including continuum–continuum and continuum–discrete transitions following neutron-capture and inelastic neutron scattering reactions. Cascade-event generation based on our approach demonstrates improved energy conservation on an event-by-event basis and permits the use of γ-γ coincidences in applications. This work offers, for the first time, a method to generate neutron-capture and inelastic neutron-scattering γ-ray cascades where energy conservation, correlations, and experimental primaries are fully accounted for.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Cell-Free Systems Biology: Characterizing Central Metabolism of Clostridium thermocellum with a Three-Enzyme Cascade Reaction

Genetic approaches have been traditionally used to understand microbial metabolism, but this process can be slow in nonmodel organisms due to limited genetic tools. An alternative approach is to study metabolism directly in the cell lysate. This avoids the need for genetic tools and is routinely used to study individual enzymatic reactions but is not generally used to study systems-level properties of metabolism. Here we demonstrate a new approach that we call “cell-free systems biology”, where we use well-characterized enzymes and multienzyme cascades to serve as sources or sinks of intermediate metabolites. This allows us to isolate subnetworks within metabolism and study their systems-level properties. To demonstrate this, we worked with a threeenzyme cascade reaction that converts pyruvate to 2,3-butanediol. Although it has been previously used in cell-free systems, its pH dependence was not well characterized, limiting its utility as a sink for pyruvate. We showed that improved proton accounting allowed better prediction of pH changes and that active pH control allowed 2,3-butanediol titers of up to 2.1 M (189 g/L) from acetoin and 1.6 M (144 g/L) from pyruvate. The improved proton accounting provided a crucial insight that preventing the escape of CO 2 from the system largely eliminated the need for active pH control, dramatically simplifying our experimental setup. We then used this cascade reaction to understand limits to product formation in Clostridium thermocellum, an organism with potential applications for cellulosic biofuel production. We showed that the fate of pyruvate is largely controlled by electron availability and that reactions upstream of pyruvate limit overall product formation.

09 BIOMASS FUELS↗
DOE OSTI2025

Spatially Aligned Binary Single-Site Catalyst on Defective SiO 2 for Cascading Reactions

Capitalizing on the success of single-atom catalysts (SACs), dual-atom catalysts (DACs) have emerged as a new frontier in heterogeneous catalysis. However, most SACs and DACs studies seek to uniformly distribute the catalytic sites on the support material, which can hinder their effectiveness in intricate multistep cascading reactions. Particularly, it is a grand challenge to precisely control the spatial distribution of two different single sites forming binary sites so that reactants and intermediates contact the catalytic sites in the exact sequence required by the reaction steps. Here, in this work, we report a new type of binary single-site catalyst, Cu 1 –Zr 1 @SiO 2 , with Cu 1 and Zr 1 sites spatially aligned with the reaction sequence of the cascade reactions. The catalyst is synthesized by a modified reverse microemulsion approach, with single Cu sites anchored by nonbridging oxygen hole centers, which were induced by doping single Zr sites into SiO 2 . Low-energy ion scattering spectroscopy (LEIS) reveals that the outermost surface of the catalyst contains only Cu single sites, while the Zr sites are dispersed in the bulk. The catalytic performance is demonstrated in ethanol conversion to butenes, a model cascade reaction which includes ethanol dehydrogenation and aldol condensation steps. The precisely spatially controlled binary sites enable ethanol to first undergo dehydrogenation to acetaldehyde on Cu sites, followed by aldol condensation of acetaldehyde on Zr sites. As a result, C 3+ olefins selectivity as high as 77.0% (56.0% selectivity of butenes) is achieved by suppressing ethylene formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Molecular dynamics simulations of displacement cascades in LiAlO2 and LiAl5O8 ceramics

Abstract Molecular dynamics was employed to investigate the radiation damage due to collision cascades in LiAlO 2 and LiAl 5 O 8 , the latter being a secondary phase formed in the former during irradiation. Atomic displacement cascades were simulated by initiating primary knock-on atoms (PKA) with energy values = 5, 10 and 15 keV and the damage was quantified by the number of Frenkel pairs formed for each species: Li, Al and O. The primary challenges of modeling an ionic system with and without a core–shell model for oxygen atoms were addressed and new findings on the radiation resistance of these ceramics are presented. The working of a variable timestep function and the kinetics in the background of the simulations have been elaborated to highlight the novelty of the simulation approach. More importantly, the key results indicated that LiAlO 2 experiences much more radiation damage than LiAl 5 O 8 , where the number of Li Frenkel pairs in LiAlO 2 was 3–5 times higher than in LiAl 5 O 8 while the number of Frenkel pairs for Al and O in LiAlO 2 are ~ 2 times higher than in LiAl 5 O 8 . The primary reason is high displacement threshold energies (E d ) in LiAl 5 O 8 for Li cations. The greater E d for Li imparts higher resistance to damage during the collision cascade and thus inhibits amorphization in LiAl 5 O 8 . The presented results suggest that LiAl 5 O 8 is likely to maintain structural integrity better than LiAlO 2 in the irradiation conditions studied in this work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗