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DOE OSTI2025

Molecular orbital symmetry-driven trimer formation in Kagome correlated electron materials

Correlated electron materials with molecular orbital states extending over transition metal clusters can host multiferroicity, spin frustration, and unconventional insulating phases. However, the fundamental criteria that govern cluster formation and stability remain unclear. Here, we identify a symmetry, correlation, and electron-filling-driven criteria that stabilize triangular metal trimers in materials displaying transition metal Kagome patterns. Using density functional theory and chemical bonding analysis, we show that trimer formation emerges when 6–8 electrons occupy molecular orbitals derived from transition metal d-states, achieving near-complete filling of bonding states while avoiding antibonding occupation, and correlations are of intermediate strength. This principle explains the stability of Nb 3 X 8 (X = Cl, Br, I), and more broadly, our findings offer a general design rule to obtain quantum materials with quantum states extended across transition metal clusters.

Kumari, Varsha [Indiana Univ., Bloomington, IN (Un↗

DOE OSTI2020

Mind the Gap: Building Simulation in the Architectural Design Studio

Building modelling and simulation approaches are increasingly being utilized in architectural design studios to guide and inform the design process and offer evidence-based feedback on proposed building performance. The development of intuitive and simplified simulation interfaces has greatly contributed to achieving this integration. One aspect that is often overlooked is the workflow that governs and regulates integrated design, which can have significant impacts on final design outcomes. Currently there are numerous software packages available for building performance simulations. This makes it challenging to select an appropriate tool that provides accurate results yet allows a designer to make informed architectural decisions with a designer-friendly interface. Furthermore, workflows to incorporate simulations into the design process proved to highly impact student’s project design integration. Yet, it is not clear what type of workflows are successful to achieve this goal, under what conditions, and/or for which building and site typologies. This paper addresses these issues by first reviewing three different workflows for integrating building performance simulation processes and highlighting their strengths and weaknesses. Second, a comparative case study approach was employed to test three of the most common workflows in three different integrated design architectural studios at the senior and vertical studio levels as well as in two courses that run parallel and complementary to the design studios. The workflows, processes, and the resultant student projects were further analyzed based on criteria for better integrated design and architectural excellence as outlined in the American Institute of Architects Committee on the Environment (AIA COTE) Top 10 Student’s Competition. Third, to situate the pedagogical case studies’ results within a larger context, a survey of the AIA COTE Top 10 student competition award recipients over the last five years was conducted. The results are summarized in a pedagogical framework that outlines best strategies of the type of workflows, software, design process used, methods to achieve desired interaction between design process and analytical feedback, and metrics for educators to evaluate the success of this integration and their learning outcomes in the design studio. The goal is to help bridge the gap between the building design and simulation within the design studio’s creative process for more integrated design outcomes.

Elzeyadi, Ihab↗

DOE OSTI2023

OzDES Reverberation Mapping Programme: Mg ii lags and R − L relation

ABSTRACT The correlation between the broad line region radius and continuum luminosity (R–L relation) of active galactic nuclei (AGNs) is critical for single-epoch mass estimates of supermassive black holes (SMBHs). At z ∼ 1–2, where AGN activity peaks, the R–L relation is constrained by the reverberation mapping (RM) lags of the Mg ii line. We present 25 Mg ii lags from the Australian Dark Energy Survey RM project based on 6 yr of monitoring. We define quantitative criteria to select good lag measurements and verify their reliability with simulations based on both the damped random walk stochastic model and the rescaled, resampled versions of the observed light curves of local, well-measured AGN. Our sample significantly increases the number of Mg ii lags and extends the R–L relation to higher redshifts and luminosities. The relative iron line strength $\mathcal {R}_{\rm Fe}$ has little impact on the R–L relation. The best-fitting Mg iiR–L relation has a slope α = 0.39 ± 0.08 with an intrinsic scatter $\sigma _{\rm rl} = 0.15^{+0.03}_{-0.02}$ . The slope is consistent with previous measurements and shallower than the H β R–L relation. The intrinsic scatter of the new R–L relation is substantially smaller than previous studies and comparable to the intrinsic scatter of the H β R–L relation. Our new R–L relation will enable more precise single-epoch mass estimates and SMBH demographic studies at cosmic noon.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Multiple Stream Low-Cost Recycling Method

The global composite industry generates large quantities of waste and which mostly end as landfill due to lack of meaningful end-use applications for the multiple waste streams. In a recent report by the Electric Power Research Institute (EPRI), waste generated by the wind industry could reach 370,000 tons a year of composite wind energy blades being decommissioned and scrapped. Wind energy is just one major industry utilizing composite materials. The waste generated by industry includes End-of-Life (EoL) materials and manufacturing process scrap. GreenTex Solutions has developed a unique and innovative technology to recycle the composite waste streams in a range of forms made from production waste and EoL materials. This includes manufacturing waste materials such as dry chopped fiber tow, loose fibers, shredded fibers from reinforcement fabrics, cured/semi-cured prepregs, and it also includes fully-cured composite structure waste (such as edge trims from cured parts) from manufacturing aircraft, automobiles, wind blades, boats, and composite cylinders (tanks). Current recycling methods involve recovering the structural fiber by removing the matrix resin through methods such as pyrolysis. The resulting fibers are used in injection molding or wet laid nonwoven mats and other usable forms. The GreenTex technology bypasses these intermediate steps to create the lowest possible recycling processing costs and the lowest embodied energy/CO2 emissions. The end-product from the GreenTex technology is a finished industrial composite part/application versus intermediate fibers or fabrics. The GreenTex manufacturing process enables cross-industry reuse of recycled feedstock by taking waste from multiple industries (wind energy, aerospace, marine, etc.) and recycles the waste into a product used in other industries. The initial target market application is structural flooring for intermodal shipping containers and truck bodies. One of the team’s key partners is Wabash National which produced 29,000 truck bodies in 2019. The current flooring system is comprised of solid oak “butcher board” laminated panels. Additionally, Mediterranean Shipping Containers (MSC) transports over 1.8 million twenty-foot equivalent units per year in intermodal shipping containers. The current container floor is laminated hardwood that is harvested from the rain forests of Central and South America. The project is to develop a flooring system made from recycled composites that can be qualified for both companies (Wabash and MSC). Initial prototypes validated that the recycled composites panels are lighter and thinner with much higher mechanical strength. These results suggest a typical truck trailer would have 20% lower tare weight. The GreenTex technology is not limited to flooring and is widely applicable to other transportation elements such as walls, roof elements, cab areas and related structural components. Under this project different composite waste streams were evaluated and then combined to develop a formulation that would meet the targeted performance criteria for a flooring system. Wet compression molding was used to fabricate plaques at different tonnage using various composite waste streams. The plaques were tested for flexure and impact.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A high-resolution pseudo-polygon discrete element model for regional sea ice

Here, this work presents a pseudo-polygon discrete element model for high-resolution sea ice simulations. A scale-invariant bonded particle contact model is proposed to model joints between sea ice floes based on the smeared fracture model and a lattice spring beam model, and the Mohr–Coulomb failure criterion is implemented to represent the shearing failure mechanism of sea ice packings under complex loadings. All mechanical parameters of the bond model can be directly determined from laboratory tests. Validations of the proposed model are made by investigations of mechanical response and failure criteria of field sea ice sheets. Compared with the field observations of sea ice from satellite radar and in situ stress sensors, the proposed model is capable of reproducing the typical constitutive behavior and the Coulomb friction envelope of field sea ice. Finally, the proposed discrete element sea ice model is used to study the effect of loading rates on mechanical behavior including failure strength of regional sea ice.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

When should PIC simulations be applied to atmospheric pressure plasmas? Impact of correlation heating

Abstract Molecular dynamics simulations are used to test when the particle-in-cell (PIC) method applies to atmospheric pressure plasmas. It is found that PIC applies only when the plasma density and macroparticle weight are sufficiently small because of two effects associated with correlation heating. The first is the physical effect of disorder-induced heating (DIH). This occurs if the plasma density is large enough that a species (typically ions) is strongly correlated in the sense that the Coulomb coupling parameter exceeds one. In this situation, DIH causes ions to rapidly heat following ionization. PIC is not well suited to capture DIH because doing so requires using a macroparticle weight of one and a grid that well resolves the physical interparticle spacing. These criteria render PIC intractable for macroscale domains. The second effect is a numerical error due to artificial correlation heating (ACH). ACH is like DIH in that it is caused by the Coulomb repulsion between particles, but differs in that it is a numerical effect caused by a macroparticle weight larger than one. Like DIH, it is associated with strong correlations. However, here the macroparticle coupling strength is found to scale as Γ w 2 / 3 , where Γ is the physical coupling strength and w is the macroparticle weight. So even if the physical coupling strength of a species is small, as is expected for electrons in atmospheric pressure plasmas, a sufficiently large macroparticle weight can cause the macroparticles to be strongly coupled and therefore heat due to ACH. Furthermore, it is shown that simulations in reduced dimensions exacerbate these issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

High-energy neutrino emission from magnetized jets of rapidly rotating protomagnetars

ABSTRACT Relativistic jets originating from protomagnetar central engines can lead to long duration gamma-ray bursts (GRBs) and are considered potential sources of ultra-high-energy cosmic rays and secondary neutrinos. We explore the propagation of such jets through a broad range of progenitors, from stars which have shed their envelopes to supergiants which have not. We use a semi-analytical spin-down model for the strongly magnetized and rapidly rotating protoneutron star (PNS) to investigate the role of central engine properties such as the surface dipole field strength, initial rotation period, and jet opening angle on the interactions and dynamical evolution of the jet-cocoon system. With this model, we determine the properties of the relativistic jet, the mildly relativistic cocoon, and the collimation shock in terms of system parameters such as the time-dependent jet luminosity, injection angle, and density profile of the stellar medium. We also analyse the criteria for a successful jet breakout, the maximum energy that can be deposited into the cocoon by the relativistic jet, and structural stability of the magnetized outflow relative to local instabilities. Lastly, we compute the high-energy neutrino emission as these magnetized outflows burrow through their progenitors. Precursor neutrinos from successful GRB jets are unlikely to be detected by IceCube, which is consistent with the results of previous works. On the other hand, we find that high-energy neutrinos may be produced for extended progenitors like blue and red supergiants, and we estimate the detectability of neutrinos with next generation detectors such as IceCube-Gen2.

Astronomy & Astrophysics↗

DOE OSTI2021

Assessment of MQXF Quench Heater Insulation Strength and Test of Modified Design

The HL-LHC interaction region magnet triplets (Q1,Q2, and Q3) will be composed of superconducting Nb 3 Sn quadrupoles. The MQXF quadrupole protection system is based on CLIQ (Coupling-Loss Induced Quench system) and outer layer quench heaters. Furthermore, this paper reports a summary of quench heaters to coil high voltage tests performed on MQXF short and long coils in air after fabrication, and in air and He gas after magnet training. Breakdown voltage values demonstrate good margin with respect to the Electrical design criteria for the HL-LHC inner triplet mag-nets. A modification in the quench heater installation-with an extra layer of fiber glass between the coil and the quench heater trace-has been proposed and tested in a mirror magnet to further increase electrical margins. Results demonstrated improvements of high voltage margin at the expense of a clear increase of hot spot temperature.The baseline heater to coil insulation was assessed to be able to guarantee safe operation for the Nb 3 Sn quadrupole magnets for the interaction regions of HL-LHC.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Trade Study of Nondestructive Assay Technologies

The purpose of this report is to summarize the capabilities of currently existing NDA technologies that can be applied to holdup measurements. Cataloguing the strengths and weaknesses of the existing state of the art is a necessary step towards setting goals for new technology development. The NDA technologies evaluated in this report include gamma imaging, non-imaging gamma detectors, and neutron coincidence counting. These technologies were chosen based on their potential for technological improvement or to be applied in different settings. Each technology will be analyzed on a set of evaluation criteria chosen to represent the most salient features of a detector system for holdup measurements. These criteria include sensitivity, energy resolution, angular resolution (for imaging technologies only), ease of use, and cost.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Integrated Design of Ultradurable, Low CO 2 Alternative Binder Systems via Machine Learning

This ARPA-E project developed a machine learning tool to use in formulation design of cementitious binders for concrete having 50% less embodied CO 2 and possessing twice the durability compared to concrete based on ordinary portland cement (OPC) binders. The technical focus was on limestone/calcined clay cement (LC3), the leading replacement for OPC. Here, hierarchical machine learning (HML) was used to model the flowability, set time, strength, and durability of LC3 concrete. This methodology identifies latent variables derived from domain knowledge and empirical models that develop an accurate model for a response surface from small datasets. For the flowability metric, particle packing was a dominant factor, while strength and durability were both strongly determined by the fraction of metakaolin and the water:solids ratio. Under constraints of water:binder ratio, material performance metrics, embodied CO 2 , and cost per tonne of OPC, multi-objective optimization was used to design binders parameterized by the mineral composition replacing OPC, particle size distributions, and water:solids ratio. The trained algorithm was able to predict multiple mixes met these performance criteria, and experimental testing validated the predictions. The model demonstrated here is relevant for North America, where pure kaolin deposits are found broadly. The approach is being taken forward into commercial application by Ansatz AI, a materials informatics company founded by PI Washburn and co-PI Poczos. Through collaborations with the cement and concrete industry, and funding from SBIR programs, a commercial software will be developed in future research.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Low-Cost, High-Performance Carbon Fiber for Compressed Natural Gas Storage Tanks (Final Technical Report – Down Select Report)

The aim of this project is to reduce the cost of Type IV, carbon fiber (CF) composite overwrap compressed gas storage tanks by reducing the cost of CF and CF composites. The project team worked to reduce the cost of CF by exploring and testing opportunities for a low-cost alternative precursor material for CF production to supplant market-dominant and costly polyacrylonitrile (PAN). Concurrently, the team aimed to reduce the cost of the tanks at the composite level by improving the interfacial adhesion between the fibers and the matrix resin through the incorporation of low-cost nanoparticles recycled from waste materials, which would reduce the volume of costly CF required to achieve the same tank performance. At the end of the first year, the project team selected mesophase pitch as the primary precursor candidate from a field of materials based on the superior mechanical performance and cost-saving potential. During the second year, the team produced CFs derived from mesophase pitch achieving an average tensile strength of 365.6 ksi and average tensile modulus of 40.74 Msi. Facility availability for spinning and converting these fibers at greater scale has hindered scale-up demonstration, but the team has identified opportunities to conduct this work in the near term. Cost modeling shows that these mesophase pitch-derived CFs can be up to 40% less expensive than PAN-derived CFs due to the lower cost of the feedstock material, higher throughput, greater conversion yield, and lower cost spinning method and compared to PAN. Additionally, the team has demonstrated at lab-scale that nanoparticle coating CFs can significantly increase the interfacial shear strength and load transfer efficiency of CFs in a matrix. Single filament pull-out testing showed a 27% average increase in max interfacial shear strength due to this coating. A continuous method of applying these coatings to a tow of CF has been developed for scale-up. 26 m tows of coated CFs were produced using this system and formed into composite ring samples for ASTM ring burst testing. Issues with the testing protocol have limited assessment of these results. A prototype Type IV tank was designed to meet ANSI HGV2 standards, and the design criteria set out by DOE, using the CF properties developed by the team paired with a proprietary resin matrix, a polyamide liner, and aluminum end bosses. The tank weighs 153.1 kg and with a total capacity of 5.8 kg H2 (5.6 kg usable), which yields a gravimetric capacity of 1.17 kWh/kg. Cost modeling predicts that the tank will have a projected cost of $15.73/kWh. Tank performance modeling does not include considerations for fiber-matrix load transfer efficiency improvements offered by nanoparticle coating method.

08 HYDROGEN↗

DOE OSTI2023

Recent development and manufacturing of coal-derived building materials

Coal has been challenged because coal combustion generates large quantities of carbon dioxide (CO2), which contributes to global warming. Pyrolysis char (PC), a valuable byproduct of coal that does not liberate CO2 when produced in an inert environment, can be used as a high carbon content fuel in combustion and gasification. However, using PC as a fuel is not an eco-friendly and cost-efficient way to make energy. Contrastingly using PC to make engineered products does offer an eco-friendly, attractive and value-added use. This paper introduces a novel integrated coal pyrolysis and solvent extraction process invented by the University of Wyoming (UW) to convert as-mined coal from the Powder River Basin Coal Field, Wyoming, to functional carbon products, which together liberates very little CO2. PC and coal deposit, extract and residual (CDER) are two functional carbon products that can be used in the development and manufacture of high value coal-derived building materials. The novel development of three building products known as coal-derived char bricks (CCB), carbon structural unit (CSU), and char-based insulation foam (CIF) are introduced. The approaches to manufacture them are investigated, including consideration of the eco-friendly approaches, optimization of engineering performance, and cost effectiveness relative to traditional products. CCBs show advantages in terms of their light weight (< 1 g/cm3) and good compressive strength (> 14 MPa). CSUs possess high compressive strength (> 30 MPa) and low thermal conductivity (< 0.3 W/mK), while CIFs can achieve a low thermal conductivity of 0.06 W/mK. Two demonstration houses have been built on UW campus, one using CCBs and another using commercial clay bricks. The performances of these houses are being monitored for temperature control, humidity uptake, noise reduction, inside air volatile organic content, indoor air quality and weatherability. The performance of the CCBs in terms of these criteria is discussed.

Ng, Kam↗

DOE OSTI2020

Assessment of EPRI’s Tan Delta Approach to Manage Cables in Submerged Environments: Statistical Review of EPRI Data

Research conducted by the Electric Power Research Institute (EPRI) and other research institutions have concluded that water-trees are one of the leading degradation mechanisms that contribute to the loss of dielectric insulation strength in medium-voltage cable insulating materials in wet or submerged environments. The electrochemical reactions are caused by the combined effect of water presence and relatively high electrical stress. Records of cable failures provided by the licensees in response to Generic Letter (GL) 2007-01 (NRC 2007) have called into question the reliability of medium voltage cables in wetted or submerged environments. EPRI’s dissipation factor or Tan Delta testing guidelines and acceptance criteria have been adopted by most nuclear power plant operators as the primary tool for condition monitoring of medium voltage cables in wet or submerged environments. EPRI has been collecting member data since late 2009 to analyze and provide feedback to members, validate the EPRI-developed acceptance criteria guidelines, support analysis of test results, recommend appropriate actions for the "action required" category, and gather candidate cables for EPRI-sponsored forensic research on causes for insulation degradation. EPRI has collected data from 37 nuclear sites, which represent 44 operating units. The test results have been organized by insulation type, such as cross-linked polyethylene (XLPE); butyl rubber; black, pink, and brown ethylene-propylene rubber (EPR); and compact insulation (black and pink EPR)1. The data have been analyzed, and follow-up information was obtained from members for “action required” test results. EPRI has also performed correlations between Tan Delta tests and the information gathered under the EPRI forensic research on medium-voltage cables. In addition, EPRI has developed guidance by cable insulation type on how to systematically analyze Tan Delta test results. The analysis described here reviewed the two primary EPRI reports (EPRI 3002000557 and EPRI 3002005321) as well as two precedent EPRI reports (EPRI 1028262 and EPRI 1021070) that were cited in the primary reports. The principal results and conclusions from the project analyses are provided.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Draft ASME Code Case to qualify L-PBF 316H material for Section III, Division 5 applications

This report documents the AMMT program’s development and submission of a draft ASME Code Case to qualify Laser Powder Bed Fusion (L PBF) Type 316H stainless steel for Section III, Divi-sion 5 Class A and SM high temperature nuclear applications. It summarizes the technical basis, the comprehensive high temperature mechanical test database assembled between 2023–2026, and the proposed code language and qualification framework submitted to ASME. The work was co-ordinated across multiple national laboratories and leverages prior ASME efforts to integrate additive manufacturing into the Boiler & Pressure Vessel Code. The body of the report describes the experimental database and analysis supporting the Code Case: tensile, creep, fatigue, creep fatigue, and thermal aging tests collected from multiple additive manufacturing sites, machine types, and powder lots, with material processed by a solution anneal heat treatment. The dataset — including both full size and subsized specimens and tests oriented parallel and perpendicular to build direction — shows limited tensile anisotropy, tensile properties comparable to wrought 316H, creep strength within the scatter of wrought material, but markedly reduced creep ductility above about 650 °C associated with rapid σ phase formation in L PBF microstructures. The draft Code Case itself prescribes a staged qualification model (manufacturing process qualification, component qualification, and per build witness testing), treats L PBF components as equivalent to Type 316 weld metal for design and inspection, and requires mechanical, chemical, and metallographic controls tied to ASTM/ISO 52946. Key acceptance criteria include tensile tests within a 90% prediction interval of the AMMT dataset, a creep fatigue screening test adapted from ASME Section III, Division 5, Subsection HB, HBB 2800 but with the cycle acceptance reduced to 100 for L PBF material, and double volumetric inspection of production components. The report concludes that the present data support treating L PBF 316H as analogous to conventional fusion weld metal for Division 5 design and inspection, while highlighting important caveats: the σ phase driven loss of creep ductility above ~650 °C, preliminary indications of enhanced creep fatigue sensitivity in some lots, and remaining gaps in long term aging and additional cyclic testing. Recommended next actions include completing outstanding cyclic and long duration creep/aging tests on the solution annealed condition, supporting inclusion of the 316H chemistry and heat treatment in ASTM/ISO 52946, and continuing engagement with ASME and NRC during balloting and review to enable industry adoption.

Messner, Mark C. (ORCID:0000000200404385)↗

DOE OSTI2022

316L Stainless Steel Wire Arc Additive Manufacturing and Characterization for Potential SNF Canister Production

In this paper, 316L stainless steel (316L SS) straight walls, curved walls, and vessels were printed by wire arc additive manufacturing (WAAM) using the 316L SS welding wire, to demonstrate the feasibility of spent nuclear fuel (SNF) canisters using this advanced manufacturing technique. Helium leak test with leak tight criteria of 1 × 10-7 ref-cc/s were performed on printed vessels with various wall thickness, and testing pressures were from 0.345 MPa (50 psi) to 1.724 MPa (250 psi). Printed wall microstructures were characterized using optical microscopy (OM) and scanning electron microscopy (SEM). Tensile specimens were machined out from printed walls along the length, height, and thickness directions, respectively, and tested at different temperature conditions, room temperature, 80 °C, 150 °C and 250 °C, respectively. Results showed t hat, all five WAAM-printed canisters with different thickness passed the helium leaktight criteria of radioactive materials containers by the ANSI N14.5; Dispersed micrometer-level size inclusions/voids were observed at printed wall cross sections, dendritic microstructures were found with grain size variation through the welding torch shifting direction, and very small amount of δ-ferrite and σ-phase were also observed in those cross sections; The printed walls were ductile, all tensile specimens broke with large plastic deformation/elongation and without brittle failure, and printed specimens yield strengths and tensile strengths under room temperature and 80 °C conditions are higher than minimum values of 316L SS for pressure vessels and for general applications at room temperature required by the ASTM standard, respectively.

Tang, Wei↗

DOE OSTI2025

A Universal Model of Cation Effects in Electrocatalysis

Electrolyte cations are conventionally viewed as inert spectators in electrocatalysis. However, a wealth of observations show that catalytic rates are often highly sensitive to cation identity. Despite their prevalence, these cation effects have resisted a unified mechanistic explanation, with different physical phenomena implicated across reaction chemistries, catalyst compositions, and choice of solvent. In this perspective, we describe a general framework for understanding cation effects in electrocatalysis based on electrostatics. We argue that cations influence reaction rates by modifying the strength of the electric field present at the catalyst surface, which alters the energetics of adsorbed intermediates and transition states according to their dipole moments and polarizabilities. The magnitude of this field depends on how cations arrange at the electrode surface, controlled by their size, shape, solvation, and packing efficiency. Cations that can arrange more densely result in a steeper potential drop at the electrode surface and consequently a stronger electric field. Our model further identifies two criteria for observing cation effects: (1) the operating potential must be negative of the electrode’s potential of zero total charge, ensuring that cations accumulate at the interface, and (2) the energetics of the kinetically relevant elementary step must be field sensitive. This framework reconciles previously inconsistent trends, including why cation effects appear only for some catalysts, why reaction selectivity is sensitive to cation identity, and why activity can increase with cation size on certain metals but decrease on others. Supported by kinetic measurements, spectroscopy, and atomistic simulations, the model provides both conceptual value for building intuition about catalysis at charged interfaces and predictive value for anticipating trends for new reactions, catalysts, and electrolytes. We conclude by highlighting the importance of electric fields across electrochemical, thermochemical, and biological catalysis and propose that considering the electrostatic environment around active sites offers new opportunities for improving activity and selectivity.

cation effects↗

DOE OSTI2020

Advancement of Commercial Intumescent Expanding Foams for Deactivation and Decommissioning in the Nuclear Sector - 20198

Florida International University (FIU), in collaboration with The Department of Energy's Office of Environmental Management (DOE-EM), Savannah River National Laboratory (SRNL), and sites across the Savannah River complex, have identified an operational requirement for a fixative technology that is intended to immobilize and/or isolate residual contamination within a 3-dimensional space. Fixation of radiological contamination can reduce worker risk and mitigate potentially hazardous conditions, however nearly every marketed contamination fixative has been found to be flammable; a significant concern in radiological facilities. Coupled with this, industry fixatives are normally used as a thin coating which can present problems when attempting to stabilize irregular geometry or areas that are difficult to access whilst ensuring full coverage. The technical evaluation and advancement of commercial-off-the-shelf (COTS) polyurethane foams has yielded a down-selected candidate that shows potential in meeting the requirements to support deactivation and decommissioning activities. Several performance criteria have been established and tested to progress the technology readiness level towards an active field demonstration (TRL-7). Such criteria include: mechanical failure limits, adhesive and cohesive properties, thermal/fire resilience, determining thermal behavior, ability to immobilize contamination, and a means of non-destructive evaluation of applications. The test scenario examined was targeted towards an application for decommissioning nuclear pipework, in which the down-selected polyurethane foam would act as a barrier to segregate pipework and mitigate the potential for release during cutting, packaging, and storage operations. Testing carried out at SRNL included: mechanical evaluation of tensile, compressive, and adhesion strength by dynamic mechanical analysis (DMA), as well as thermogravimetric analysis (TGA). FIU examined the foam's fixative properties by utilizing phosphorescent europium-dysprosium doped strontium aluminate powder to investigating the extent to which contamination can be immobilized. FIU has also exploited previous successes in the field of intumescent technologies to assess the down-selected foam's tolerance to an extreme fire scenario, while maintaining the ability to effectively mitigate a contamination release. Parallel to this, extensive thermal investigations were carried out to determine the upper boundary of anticipated heat generation during the curing process as heat generation has the potential to compromise rubber parts of contaminated enclosures. These investigations subsequently yielded a promising method for a non-destructive application evaluation by means of infrared thermography. Utilizing the high sensitivity of modern IR cameras, coupled with the heat generated during the curing process of the polyurethane foam, FIU has been exploring the concept of monitoring the external pipe surface for indications of an irregular or abnormal application, thus informing operational decision making. The testing carried out utilized several current 'best fit' ASTM standards, which serve as helpful guidelines for testing, however, a precise definition of the operational parameters and requirements is still necessary. With continued collaboration with SRNL, FIU aims refine said definitions and develop new standards by which this, and other decommissioning technologies, can be accredited by relevant standards based testing. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Prediction of dislocation - grain boundary interactions in FCC aluminum bicrystals using a modified continuum criterion and machine learning methods

Mechanical properties of metals such as strength and toughness are strongly correlated to complex interactions between various defects in the crystalline structure. While elementary interactions between these defects have been investigated using recent micro- and nano-characterization techniques, understanding of the detailed interaction mechanisms has hardly been obtained. To understand defect-driven plasticity at various time and length scales, it is necessary to formulate a general guideline to predict both the interaction type (transmission or reflection) and the dislocation's subsequent slip system after the interaction. Many criteria based on the geometric alignment of the defects have been developed to predict this phenomenon, but these have yet to be found to be accurate when applied to general data sets of grain boundaries (GBs). With this motivation, we conduct a systematic study using molecular dynamics (MD) models of bicrystals to analyze defect interaction process between a prismatic dislocation loop and eleven different grain boundaries of the following character: three tilt, three twist, and five mixed. Based on the MD observations, two new prediction methods are developed: the first is a new data-driven parametric score function based on the classical geometric criteria, and the second is by applying Gaussian process machine learning methods to find the probability distribution of a hidden function. In conclusion, the proposed data-driven prediction methods could pave a new way to predict the unit interaction of dislocations with various GBs, which could show much higher accuracy compared to pre-existing geometric criteria.

36 MATERIALS SCIENCE↗