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Physics-Informed Machine Learning Model for Ceramic Matrix Composite Creep

A physics-informed recurrent neural network (RNN) based surrogate model is developed to emulate the nonlinear, time-dependent constitutive behavior of ceramic matrix composites (CMCs) driven by matrix damage and constituent creep at the microscale. Physics-informed constraints are introduced into the surrogate model through regularization to ground the prediction in physics and improve its predictive capabilities. Training data is generated using the high-fidelity generalized method of cells (HFGMC) approach which calls appropriate creep and damage models for each of the constituents. This coupling permits simulating the nonlinear behavior of CMCs based on constituent response at the microscale along with microstructural features such as fiber and porosity volume fraction and fiber radius. The microscale repeating unit cell is loaded under creep fatigue conditions to replicate the material loading experienced in a turbine engine. Therefore, the RNN-based surrogate model is tasked with predicting, as a function of variable input stress sequence, temperature, and microstructural features, the resulting strain history response while satisfying physical constraints related to creep rate, isochoric inelastic deformation, and strain energy density. The trained surrogate model is shown to effectively match the strain history over quantified distributions of microstructural features and relevant loading regimes and temperatures. Neural network based surrogate models can offer efficient alternatives to running computationally intensive multiscale material models to simulate the nonlinear response of large structural models. Therefore, the presented work provides evidence towards the feasibility of developing, training, and running such models for CMCs with complex microstructures, nonlinear time-dependent material response, and under non-monotonic loading conditions.

ceramic matrix composites↗

Bridging multimodal microscopy for advanced characterization on nuclear fuel using machine learning

Uranium dioxide (UO 2 ), widely used as driver fuel in light water reactors, experiences microstructure and property change by nuclear fission reactions. This paper bridges the characterization of fresh UO 2 fuel at different length scales, serving as a baseline for future post irradiation examination of irradiated UO 2 fuel. To characterize the microstructural change of nuclear fuel, modern approaches cover a wide range of length scales through different characterization techniques, such as mm scale for Synchrotron-based X-ray computed tomography (SXCT) and microscale for focused ion beam (FIB) and scanning electron microscopy (SEM). It is challenging to bridge the data and knowledge of the same sample in different length scales. This paper proposed a deep learning framework leveraging transfer learning to detect microstructural defects, trained from a sparse FIB, SEM, and SXCT images. The proposed model achieved superior performance in defect segmentation on multiscale microscopic data compared to four of the latest deep learning models.

36 MATERIALS SCIENCE↗

Towards verifiable cancer digital twins: tissue level modeling protocol for precision medicine

Cancer exhibits substantial heterogeneity, manifesting as distinct morphological and molecular variations across tumors, which frequently undermines the efficacy of conventional oncological treatments. Developments in multiomics and sequencing technologies have paved the way for unraveling this heterogeneity. Nevertheless, the complexity of the data gathered from these methods cannot be fully interpreted through multimodal data analysis alone. Mathematical modeling plays a crucial role in delineating the underlying mechanisms to explain sources of heterogeneity using patient-specific data. Intra-tumoral diversity necessitates the development of precision oncology therapies utilizing multiphysics, multiscale mathematical models for cancer. This review discusses recent advancements in computational methodologies for precision oncology, highlighting the potential of cancer digital twins to enhance patient-specific decision-making in clinical settings. We review computational efforts in building patient-informed cellular and tissue-level models for cancer and propose a computational framework that utilizes agent-based modeling as an effective conduit to integrate cancer systems models that encode signaling at the cellular scale with digital twin models that predict tissue-level response in a tumor microenvironment customized to patient information. Furthermore, we discuss machine learning approaches to building surrogates for these complex mathematical models. These surrogates can potentially be used to conduct sensitivity analysis, verification, validation, and uncertainty quantification, which is especially important for tumor studies due to their dynamic nature.

60 APPLIED LIFE SCIENCES↗

A Study of Slow-mode Shocks in the Near-Earth Magnetotail with MMS Observations and Hybrid Simulations

The structure of the magnetic reconnection boundary, particularly the presence of slow-mode shocks in the near-Earth magnetotail was studied by using magnetospheric multiscale (MMS) observations and 2.5D hybrid simulations. A total of 51 crossings of MMS from 2017 to 2021 were analyzed. We found that the detection percentage of slow-mode shocks in the near-Earth magnetotail is 41%–55%. Previous studies have only reported one slow-mode shock event in the near-Earth magnetotail and a slow-mode shock detection percentage of 10% or lower in the mid-to-distant magnetotail. It was observed that if the high-energy beam region data is removed from the slow-mode shock downstream observations then the detection of slow-mode shocks reduces, implying that the kinetic effects play an important role in the detection of slow-mode shocks. For the crossings where the interface was not identified as a slow-mode shock, it was found that the turbulence in those crossings can change the mass flux values and disrupt the detection of slow-mode shock. However, the macroscopic slow-mode shock-like structure stably exists around the magnetic reconnection interface, as most of the conditions for slow-mode shocks were satisfied. This result suggests that slow-mode shocks are a general feature of magnetic reconnection geometry. We find that the lack of detection of slow-mode shocks in previous observations and simulations can be explained by taking into account the kinetic structure of slow-mode shocks and the presence of turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗

Electron-scale Magnetic Holes Generation Driven by Whistler-to-Bernstein Mode Conversion in Fully Kinetic Plasma Turbulence

Magnetic holes (MHs) are coherent structures characterized by a strong and localized magnetic field amplitude dip, commonly observed in the heliosphere. These structures come in different sizes, from magnetohydrodynamic to kinetic scales. Subion-scale MHs are usually sustained by an electron current vortex and exhibit a strong electron temperature anisotropy, with higher temperatures perpendicular to the background magnetic field. Magnetospheric multiscale observations (MMSs) have revealed electron-scale MHs to be ubiquitous in the turbulent Earth’s magnetosheath and the solar wind, potentially playing an important role in the energy cascade and dissipation. Despite abundant observations, the origin of electron-scale MHs is still unclear and debated. In this work, we use fully kinetic simulations to investigate the role of plasma turbulence in generating electron-scale MHs. We find that the turbulence spontaneously produces electron-scale MHs via the following mechanism: first, large-scale turbulent velocity shears produce regions with high electron temperature anisotropy; these localized regions become unstable, generating oblique electron-scale whistler waves; as they propagate over the inhomogeneous turbulent background, whistler fluctuations develop an electrostatic component, turning into Bernstein-like modes; the strong electrostatic fluctuations produce current filaments that merge into an electron-scale current vortex; the resulting electron vortex locally reduces the magnetic field amplitude, finally evolving into an electron-scale MH. We show that MHs generated by this mechanism have properties consistent with MMSs and nontrivial kinetic features with a “mushroom”-shaped electron velocity distribution function. Our results have potential implications for understanding the formation and occurrence of electron-scale MHs in astrophysical turbulent and space environments, such as the Earth’s magnetosheath and the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗

The Dependence of Electron-only Magnetic Reconnection on Plasma Beta and Magnetic Shear: Theory and Observations

We investigate the onset conditions for electron-only magnetic reconnection through an analysis of 86 reconnection events observed by the Magnetospheric Multiscale mission in magnetosheath and magnetospheric current sheets. Our study presents the first observational evidence that the occurrence of electron-only reconnection depends on both the magnetic-field shear angle (θ) across the current sheet and the cross-sheet electron beta jump, quantified either by the inflow electron beta difference (Δβ e ) or by a modified electron beta jump (Δβ$^*_e$) defined by the cross-sheet electron pressure difference normalized by the average of the inflow magnetic pressure in the two inflow regions. We extend the diamagnetic-drift suppression mechanism from standard reconnection to electron-only reconnection by deriving relations applicable to electron-scale current sheets. Using scaling estimates, the electron-only reconnection suppression relation is derived as Δβ$^*_e$ ≳ 2(L/d e ) tan (θ/2), while a natural extension of the ion-coupled reconnection suppression criterion is Δβ e ≳ 2(L/d e ) tan (θ/2). At low Δβ e and Δβ$^*_e$ values, reconnection is detected across a large range of magnetic shear (from low to high), whereas high Δβ e and Δβ$^*_e$ conditions restrict reconnection to large shear configurations: shear angles as small as θ ≈ 5° occur when Δβ e (or Δβ$^*_e$) ≲0.1. However, only events exceeding θ ≳ 70° are found when Δβ e ≳ 1.0; this apparent restriction weakens when employing Δβ$^*_e$, as the corresponding data points shift toward smaller values of the modified electron beta jump. These findings quantitatively support theoretical predictions of reconnection suppression in high-β e plasmas at low shears, attributed to X-line drift induced by pressure gradients across electron-scale current sheets.

79 ASTRONOMY AND ASTROPHYSICS↗

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗

Role of chemical production and depositional losses on formaldehyde in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM)

Abstract. Formaldehyde (HCHO) is an important air pollutant with direct cancer risk and ozone-forming potential. HCHO sources are complex because HCHO is both directly emitted and produced from oxidation of most gas-phase reactive organic carbon. We update the secondary production of HCHO in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM) in the Community Multiscale Air Quality (CMAQ) model. Production of HCHO from isoprene and monoterpenes is increased, correcting an underestimate in the current version. Simulated June–August surface HCHO during peak photochemical production (11:00–15:00 LT, local time) increased by 0.6 ppb (32 %) over the southeastern USA and by 0.2 ppb (13 %) over the contiguous USA. The increased HCHO compares more favorably with satellite-based observations from the TROPOspheric Monitoring Instrument (TROPOMI) and from aircraft-based observations. Evaluation against hourly surface observations indicates a missing nighttime sink that can be improved by increased nighttime deposition, which reduces June–August nocturnal (20:00–04:00 LT) surface HCHO by 1.1 ppb (36 %) over the southeastern USA and 0.5 ppb (29 %) over the contiguous USA. The ability of CRACMM to capture peak levels of HCHO at midday is improved, particularly at sites in the northeastern USA, while peak levels at sites in the southeastern USA are improved, although still lower than observed. Using established risk assessment methods, lifetime exposure of the population in the contiguous USA (∼ 320 million) to ambient HCHO levels predicted here may result in 6200 lifetime cancer cases, with 40 % from controllable anthropogenic emissions of nitrogen oxides and reactive organic compounds. Chemistry updates will be available in CRACMM version 2 (CRACMM2) in CMAQv5.5.

Skipper, T. Nash↗

Observation-constrained kinetic modeling of isoprene SOA formation in the atmosphere

Isoprene has the largest global non-methane hydrocarbon emission, and the oxidation of isoprene plays a crucial role in the formation of secondary organic aerosol (SOA). Two primary processes are known to contribute to SOA formation from isoprene oxidation: (1) the reactive uptake of isoprene-derived epoxides on acidic or aqueous particle surfaces and (2) the absorptive gas–particle partitioning of low-volatility oxidation products. In this study, we developed a new multiphase condensed isoprene oxidation mechanism that includes these processes with key molecular intermediates and products. The new mechanism was applied to simulate isoprene gas-phase oxidation products and SOA formation from previously published chamber experiments under a variety of conditions and atmospheric observations during the Southern Oxidant and Aerosol Studies (SOAS) field campaign. Our results show that SOA formation from most of the chamber experiments is reasonably reproduced using our mechanism, except when the concentration ratios of initial nitric oxide to isoprene exceed ~ 2, the formed SOA is significantly underpredicted. The SOAS simulations also reasonably agree with the measurements regarding the diurnal pattern and concentrations of different product categories, while the total isoprene SOA remains underestimated. The molecular compositions of the modeled SOA indicate that multifunctional low-volatility products contribute to isoprene SOA more significantly than previously thought, with a median mass contribution of ~ 57 % to the total modeled isoprene SOA. However, this contribution is intricately intertwined with IEPOX-derived SOA (IEPOX: isoprene-derived epoxydiols), posing challenges for their differentiation using bulk aerosol composition analysis (e.g., the aerosol mass spectrometer with positive matrix factorization). Furthermore, the SOA from these pathways may vary greatly, mainly dependent on the volatility estimation and treatment of particle-phase processes (i.e., photolysis and hydrolysis). Our findings emphasize that the various pathways to produce these low-volatility species should be considered in models to more accurately predict isoprene SOA formation. The new condensed isoprene chemical mechanism can be further incorporated into regional-scale air quality models, such as the Community Multiscale Air Quality Modelling System (CMAQ), to assess isoprene SOA formation on a larger scale.

54 ENVIRONMENTAL SCIENCES↗

Large-eddy simulation of an atmospheric bore and associated gravity wave effects on wind farm performance in the southern Great Plains

Gravity waves are a common occurrence in the atmosphere, with a variety of generation mechanisms. Their impact on wind farms has only recently gained attention, with most studies focused on wind farm-induced gravity waves. In this study, the interaction between a wind farm and gravity waves generated by an atmospheric bore event is assessed using multiscale large-eddy simulations. The atmospheric bore is created by a thunderstorm downdraft from a nocturnal mesoscale convective system (MCS). The associated gravity waves impact the wind resource and power production at a nearby wind farm during the American Wake Experiment (AWAKEN) in the US southern Great Plains. A two-domain nested setup (Δx=300 and 20 m) is used in the Weather Research and Forecasting (WRF) model, forced with data from the High-Resolution Rapid Refresh model, to capture both the formation of the bore and its interaction with individual wind turbines. The MCS is resolved on the large outer domain, where the structure of the bore and the associated gravity waves are found to be especially sensitive to parameterized microphysics processes. On the finer inner domain, gravity wave interactions with individual wind turbines are resolved; wake dynamics are captured using a generalized actuator disk parameterization in WRF. The gravity waves are found to have a strong effect on the atmosphere above the wind farm; however, the effect of the waves is more nuanced closer to the surface where there is additional turbulence, both ambient and wake-generated. Notably, the gravity waves modulate the mesoscale environment by weakening and dissipating the preexisting low-level jet, which reduces hub-height wind speed and hence the simulated power output, which is confirmed by the observed supervisory control and data acquisition (SCADA) power data. Additionally, the gravity waves induce local wind direction variations correlated with fluctuations in pressure, which lead to fluctuations in the simulated power output as various turbines within the farm are subjected to waking from nearby turbines.

17 WIND ENERGY↗

“Green” Fabrication of High-performance Transparent Conducting Electrodes by Blade Coating and Photonic Curing on PET for Perovskite Solar Cells

This study presents an innovative material processing approach to fabricate transparent conducting electrodes (TCEs) on polyethylene terephthalate (PET) substrates using blade coating and photonic curing. The hybrid TCEs consist of a multiscale Ag network, combining silver metal bus lines and nanowires, overcoated by an indium zinc oxide layer, and then photonically cured. Blade coating ensures film uniformity and thickness control over large areas. Photonic curing, a non-thermal processing method with significantly lower carbon emissions, enhances the conductivity and transparency of the coated layers. Our hybrid TCEs achieve an average transmittance of (81 ± 0.4)% referenced to air ((90 ± 0.4)% referenced to the PET substrate) in the visible range, an average sheet resistance of (11 ± 0.5) Ω sq−1, and an average surface roughness of (4.3 ± 0.4) nm. We benchmark these values against commercial PET/TCE substrates. Mechanical durability tests demonstrate <3% change in resistance after 2000 bending cycles at a 1 in radius. The scalable potential of the hybrid TCE fabrication method is demonstrated by high uniformity and excellent properties in 7 in × 8 in large-area samples and by performing the photonic curing process at 11 m min−1. Furthermore, halide perovskite solar cells fabricated on these hybrid TCEs achieve average and champion power conversion efficiencies of (10.5 ± 1.0) % and 12.2%, respectively, and significantly outperform devices made on commercial PET/TCEs. This work showcases our approach as a viable pathway for high-speed “green” manufacturing of high-performance TCEs on PET substrates for flexible optoelectronic devices.

Bonner, Justin C↗

MultiSector Dynamics: 2023 Inaugural Workshop Report

Preface The MultiSector Dynamics (MSD) Community of Practice (CoP) hosted an inaugural workshop on October 3-5, 2023 at the University of California, Davis, to bring together members of the MSD community of practice to advance understanding of the co-evolution of human and natural systems, and to build the next generation of tools that bridge sectors, scales, and systems to realize a more resilient and equitable future. The theme of the workshop was "Advancing Complex Adaptive Human-Earth Systems Science in a World of Interconnected Risks". This document outlines the motivation for the workshop, its goals and objectives, the application process, the agenda, overviews of the training sessions offered to the workshop participants and a summary of each breakout session. The MSD workshop report further discusses the feedback from workshop participants and presents some reflections and next steps. The MSD Workshop organizers thank the DOE Office of Science, Earth and Environmental System Modeling, MultiSector Dynamics program area for financial support of its activities through the Integrated Multisector Multiscale Modeling (IM3) project. For more information related to the broader DOE MultiSector Dynamics Program please see https://climatemodeling.science.energy.gov/program-area/multisector-dynamics. D.L.M. and C.M.B. acknowledge support from the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC, for the US Department of Energy (DOE). Disclaimer This report was prepared as an account of work sponsored by an agency of the United States Government. Neither theUnited States Government nor any agency thereof, nor Battelle Memorial Institute, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, complete- ness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial products, process, or service by trade name,trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Pacific Northwest National Laboratory operated by Battelle for the United States Department of Energy Available from:Office of Scientific and Technical Information http://www.OSTI.gov multisectordynamics.org This work is made available under the terms of the Creative Commons Attribution- NonCommercial 4.0 International (CC BY-NC 4.0) https://creativecommons.org/licenses/by-nc/4 Suggested citation: Monier, E., Reed, P.M., Vernon, C.R., Hadjimichael, A., Brelsford, C.M., Burleyson, C.B., Dyreson, A.R., Fletcher, S.M., Giang, A., Gupta, R.S., Jackson, N.D., Jones, A.D., Lamontagne, J.R., McCollum, D.L., Morris, J.F., Moss, R.H., Peng, W., Saari, R.K., Srikrishnan, V., Szinai, J.K., Yoon, J. (2024) MultiSector Dynamics: 2023 Inaugural Workshop Report. MSD-LIVE Data Repository. doi:10.57931/2371710.

Monier, Erwan↗

IM3 Projected U.S. Western Interconnection Grid Stress Dataset

This dataset provides projected grid stress and reliability results (including all model inputs and outputs from GO WEST and TEP) for Integrated Multisector, Multiscale Modeling (IM3) Phase 2 simulations across eight different scenarios for the U.S. Western Interconnection through 2055. The scenarios include combinations of two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States from a set of Thermodynamic Global Warming (TGW) simulations. These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight simulations are: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 GO WEST is an open-source power grid modeling framework for the U.S. Western Interconnection, which allows users to tailor the model depending on their research study and science questions. It covers 28 balancing authorities (BAs) and 12 states in U.S. Western Interconnection. GO WEST allows users to select different number of nodes and come up with a simplified network by utilizing 10,000 nodal topology of the U.S. Western Interconnection (ACTIVSg10k). Users can select different number of nodes, mathematical formulations (linear programming vs. mixed-integer linear programming), transmission line limit scaling factors, and hurdle rate scaling factors. GO WEST offers a unit commitment and economic dispatch (UC/ED) module to simulate grid operations on an hourly scale. In this sense, users can calibrate and validate their model versions by comparing model outputs to historical datasets. TEP is an open-source transmission capacity expansion model, built on the GO WEST framework. It utilizes linear programming to optimize transmission capacity addition investment on existing lines within the GO WEST framework. The TEP model only increases the thermal capacity of existing transmission lines and does not add new lines to the system, which leaves the topology preserved. In order to use TEP model, users need to create scenarios with the GO WEST framework. Please refer to README file for a detailed description of the dataset including individual files and references.

Capacity Expansion Model↗

The Capacity Expansion Regional Feasibility (CERF) Model: High-Resolution Power Plant Siting

Abstract This presentation gives an overview of the geospatial power plant siting model CERF. CERF (Capacity Expansion Regional Feasibility) is an open source Python package developed under the Integrated Multisector Multiscale Modeling (IM3) Project at PNNL. This presentation covers an overview of how the CERF model works, walks through various power plant siting analyses, and discusses future research opportunities for the model. The CERF model can be accessed at https://github.com/IMMM-SFA/cerf. PNNL Information Release Number: PNNL-SA-207336 Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program.

Mongird, Kendall [Pacific Northwest National Labor↗

IM3 Data Center Driven Grid Stress Dataset for the U.S. Western Interconnection

This dataset provides projected grid stress and reliability results (including all model inputs and outputs from an open-source grid operations modeling framework - GO), for the Integrated Multisector, Multiscale Modeling (IM3) project, under varying levels of data center demand growth between 2025 and 2035 in the U.S. Western Interconnection. The scenarios and sensitivity experiments are combinations of different data center demand growth rates and energy, weather, population and economic pathways. Data center demand growth projections were sourced from the Electric Power Research Institute (EPRI). The data center demand growth projection names are: Low (3.71% annual data center demand growth) Moderate (5% annual data center demand growth) High (10% annual data center demand growth) Higher (15% annual data center demand growth) Energy, weather, population and economic pathways are informed by two Shared Socioeconomic Pathways (SSP3 and SSP5) and two Representative Concentration Pathways (RCP4.5 and RCP8.5) following the hotter general circulation model (GCM) forcing group from a set of perturbed thermodynamics simulations. The resulting pathway names are: rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 The main scenarios and sensitivity experiments are detailed below. Reference scenario: The projected grid stress and reliability results for the U.S. Western Interconnection from a previous study. This scenario does not consider data center demand growth explicitly. Data center scenario: Building on the reference scenario, this scenario considers various data center growth rates and how they impact the U.S. Western Interconnection. Data center loads are modeled as flat 8760-hr profiles. This scenario does not consider new generation and transmission capacities specifically designed to meet the new data center demands. The related folder is named "flat". Delayed generator retirements sensitivity experiment: Building on the data center scenario, this experiment explores the impact of different levels of natural gas and nuclear generator retirement delays. The resulting scenario names are: (1) postponing 100% nuclear retirements; (2) postponing 100% nuclear and 25% natural gas retirements; (3) postponing only 50% natural gas retirements; (4) postponing 100% nuclear and 50% natural gas retirements; (5) postponing 100% nuclear and 75% natural gas retirements; and (6) postponing 100% nuclear and 100% natural gas retirements. The related folder names are: no_gen_retire_0_gas, no_gen_retire_25_gas, no_gen_retire_50_gas, no_gen_retire_50_gas_only, no_gen_retire_75_gas, and no_gen_retire_100_gas. Demand response through curtailment sensitivity experiment: Building on the data center scenario, this experiment explores the impact of different participation and compensation levels of data center demand response. The resulting scenario names are: (1) 5% demand available for curtailment with 750 $/MWh compensation; (2) 5% demand available for curtailment with 500 $/MWh compensation; (3) 5% demand available for curtailment with 250 $/MWh compensation; (4) 15% demand available for curtailment with 750 $/MWh compensation; (5) 15% demand available for curtailment with 500 $/MWh compensation; and (6) 15% demand available for curtailment with 250 $/MWh compensation. The related folder names are: dr_cost_250_drup_0_drdown_5, dr_cost_250_drup_0_drdown_15, dr_cost_500_drup_0_drdown_5, dr_cost_500_drup_0_drdown_15, dr_cost_750_drup_0_drdown_5, and dr_cost_750_drup_0_drdown_15. Combination of delayed generator retirements and demand response through curtailment sensitivity experiment: The impact of combining postponing 100% nuclear and 25% natural gas retirements with 5% demand available for curtailment with 750 $/MWh compensation is simulated. The related folder is named "dr_cost_750_drup_0_drdown_5_nuc_100_gas_25". Please refer to the README file for a detailed description of the dataset including individual files and references.

Artificial Intelligence↗

Determining the Crosslinking and Degradation Reaction Kinetics in Photovoltaic Encapsulants Using Accelerated Aging: Preprint

Degradation of photovoltaic (PV) module encapsulant mechanical characteristics that lead to embrittlement and delamination remains a cause of failure in solar installations. A multiscale reliability model based on detailed molecular degradation reaction kinetics was previously published, connecting the encapsulant mechanical properties (elastic modulus, yield strength, and adhesion energy) to the degraded molecular structure and interfacial bond density to adjacent solar cell and glass substrates. The model, developed primarily for poly(ethylene-co-vinyl acetate) (EVA) encapsulants, remains to be experimentally validated. Determining the degradation and crosslinking kinetics of alternative encapsulants, such as polyolefin elastomer (POE) and EVA/POE/EVA composites (EPE), can further generalize the model. Importantly, the activation energy for crosslinking of fully cured PV encapsulant products from temperature or UV is presently unknown or unavailable. In this work, we subject EVA, POE, and EPE encapsulants to a set of accelerated aging conditions, varying the temperature, UV intensity, and relative humidity. We use DSC, FTIR, and Soxhlet extraction (gel content) to characterize the encapsulants' changing molecular structure. This allows for determination of the photochemical degradation and crosslinking kinetics of the encapsulants. Preliminary results show an increase in gel content (crosslinking) and a decrease in crystallinity of EVA, POE, and EPE encapsulants under hot-aerobic (90 deg C, 22% RH) and hot-anaerobic (90oC, sealed in N2 air) accelerated aging, even in the absence of UV and crosslinking initiating agents. For a least squares regression with an assumed first-order crosslinking kinetics, the crosslinking rate parameters were computed for the three encapsulants under hot-aerobic and hot-anaerobic aging conditions. FTIR analysis showed insignificant encapsulant degradation for hot-aerobic and hot-anaerobic aging, demonstrating the critical role of UV and moisture in accelerating degradation. Aging conditions with UV exposure and elevated humidity are presently in progress.

adhesion↗

Elucidating the Radiation-Induced Redox Chemistry of Plutonium Under Used Nuclear Fuel Reprocessing Conditions

Plutonium plays a critical role in the development of sustainable nuclear fuel cycles, and yet, our fundamental understanding of this element’s inherent radiation-induced redox chemistry and associated impacts on nuclear fuel cycle technologies is limited. Unanticipated changes in oxidation state distribution can influence the speciation and transport of plutonium in a given process. Control of these parameters is especially important for used nuclear fuel reprocessing technologies, wherein the separation and recovery of plutonium is typically achieved by the selective formation, maintenance, and complexation of specific oxidation states. Furthermore, plutonium’s inherent radiation-induced redox chemistry has the capacity to influence the radiolytic behavior of its complexes, the longevity of which are critical in the design of efficient and cost-effective advanced reprocessing technologies. These radiation-induced processes are unavoidable under fuel cycle conditions owing to the inherency of ionizing radiation fields to the decay of plutonium’s isotopes and to the various other radioisotopes generated by nuclear fission and neutron-capture process and the subsequent radioactive decay of their products. As such, mechanistically understanding the response of plutonium’s multiple oxidation states to multi-component ionizing radiation fields is essential for predicting the behavior of this critical element under used nuclear fuel reprocessing conditions. Here, through a combination of time-resolved (electron pulse) and steady-state (alpha and gamma) irradiation experiments complemented by quantitative, multiscale modeling calculations, we present advances in our understanding of radiation-induced plutonium redox chemistry!

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Purification Techniques for Actinide Radiolysis Studies

Our fundamental understanding of actinide radiation-induced redox chemistry is crucial due to their unavoidable exposure to ionizing radiation fields, both inherent and from in-process applications. Plutonium (Pu) and americium (Am) both possess multiple oxidation states, the careful manipulation of which are essential in the study and utilization of their rich chemistry, developing new technologies, and securing the long-term sustainability of nuclear power. However, knowledge in this area is far from complete. We have studied the radiation-induced chemistry of both Pu and Am through a variety of techniques, including gamma irradiation, in-situ alpha irradiation and pulse radiolysis experiments. However, for the collection of accurate data, thorough purification and quantification of actinide-containing solutions is required. This presentation will cover the purification and quantification techniques employed for the radiolysis experiments described in our recent publications: Kynman et al., Multiscale Modeling of Plutonium Radiation Chemistry in Nitric Acid Solutions. 1. Cobalt-60 Gamma Irradiation of Pu(IV) [https://pubs.acs.org/doi/10.1021/acs.inorgchem.4c00138] and Kynman et al., Generation and Study of Am(IV) by Temperature-Controlled Electron Pulse Radiolysis [https://doi.org/10.1039/D4DT00991F].

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗