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DOE OSTI2026

Exploring Sustainability in Scientific Software through Code Quality & Test Coverage Metrics

Context: Scientific open-source software (SciOSS) plays a foundational role in research and engineering, yet its long-term sustainability has often been overlooked and remains a significant concern. Objective: This study investigates the long-term sustainability of SciOSS through code and test quality metrics. Method: We analyze CASS Software Portfolio projects, classifying them by sustainability and comparing their code structure, test coverage, and links between code quality and testing across the dataset. Results: Sustainable projects show higher, more consistent test coverage and clearer code-test correlations, while unsustainable ones show weaker patterns. Overall, test coverage is low in scientific software, and high complexity and coupling reduce testability. Conclusion: In this study, we present a practical, data-driven approach for assessing sustainability in scientific software, offering a foundation for evaluating long-term software health and supporting future efforts in quality assurance and sustainability monitoring.

Md mushfiqur rahman, Sheikh [University of Tenness↗

DOE OSTI2026

Towards Scaling Law Analysis For Spatiotemporal Weather Data

Compute-optimal scaling laws are relatively well studied for NLP and CV, where objectives are typically single-step and targets are comparatively homogeneous. Weather forecasting is harder to characterize in the same framework: autoregressive rollouts compound errors over long horizons, outputs couple many physical channels with disparate scales and predictability, and globally pooled test metrics can disagree sharply with per-channel, late-lead behavior implied by short-horizon training. We extend neural scaling analysis for autoregressive weather forecasting from single-step training loss to long rollouts and per-channel metrics. We quantify (1) how prediction error is distributed across channels and how its growth rate evolves with forecast horizon, (2) if power law scaling holds for test error, relative to rollout length when error is pooled globally, and (3) how that fit varies jointly with horizon and channel for parameter, data, and compute-based scaling axes. We find strong cross-channel and cross-horizon heterogeneity: pooled scaling can look favorable while many channels degrade at late leads. We discuss implications for weighted objectives, horizon-aware curricula, and resource allocation across outputs.

Kiefer Jr, Alexander [ORNL] (ORCID:000000025398874↗

DOE OSTI2025

Recrystallization driven softening and heating rate dependencies of FeCrAl nuclear fuel cladding during accident transients

A refined understanding of FeCrAl cladding behavior during rapid transients is critical for its potential deployment in light-water reactors. Current assessments focus on transient burst testing metrics such as balloon geometry, burst temperature, and hoop stress, often used as proxies for simpler conventional tensile properties. However, directly correlating isothermal tensile and creep data with accident transient scenarios remains a challenge, although it is essential for high fidelity model development. Recent modeling based on tensile tests up to 800 °C, conducted with both immediate loading and a 10-minute soak, showed that immediate loading better predicts experimental burst temperatures, indicating a thermal softening effect. Building upon this observation, the current study connects transient performance, microstructural evolution, and high-temperature tensile properties by leveraging results from C26M claddings burst tests performed at heating rates of 1–50 °C/s and hoop stresses from 25 to 100 MPa. At 25 MPa, rupture temperatures varied by only 6 °C, but at 100 MPa, the difference reached 116 °C, with faster heating yielding higher burst temperatures. Microstructural analysis identified recrystallization as the primary cause of heating rate-dependent softening, eliminating prior cold-working. In-situ thermomechanical data linked ballooning onset to localized instabilities, similar to ultimate tensile strength behavior in conventional tensile tests. High heating rates correlated with immediate loading tensile data, while lower rates matched soaked data. Furthermore, by linking burst performance to microstructural evolution and tensile properties, this work provides a foundation for more accurate modeling of FeCrAl claddings and potentially other Fe-based materials under accident conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

A comparison of surrogate constitutive models for viscoplastic creep simulation of HT-9 steel

Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex – often involving coupled differential equations describing the effect of specific deformation modes – their associated computational costs can become prohibitive, particularly in optimization or uncertainty quantification tasks that require numerous model evaluations. To address this challenge, surrogate constitutive models that balance accuracy and computational efficiency are highly desirable. Data-driven surrogate models, that learn the constitutive relation directly from data, have emerged as a promising solution. In this work, we develop two local surrogate models for the viscoplastic response of a steel: a piecewise response surface method and a mixture of experts model. These surrogates are designed to adapt to complex material behavior, which may vary with material parameters or operating conditions. The surrogate constitutive models are applied to creep simulations of HT-9 steel, an alloy of considerable interest to the nuclear energy sector due to its high tolerance to radiation damage, using training data generated from viscoplastic self-consistent (VPSC) simulations. In conclusion, we define a set of test metrics to numerically assess the accuracy of our surrogate models for predicting viscoplastic material behavior, and show that the mixture of experts model outperforms the piecewise response surface method in terms of accuracy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Neural network-based classification and regression of magnetohydrodynamic modes in tokamaks

We present a machine learning-based magnetohydrodynamic (MHD) classifier and regressor that utilizes real or complex-valued 3D magnetic sensor array data to determine neoclassical tearing mode (NTM) onset times in tokamaks with millisecond accuracy. The input dataset consists of poloidal profiles of complex Fourier amplitudes with an n = 1 toroidal mode number from 144 human-labeled ITER Baseline Scenario discharges in the DIII-D tokamak, spanning both tearing-dominated and sawtooth-dominated regimes. Since m, n = 2,1 NTMs frequently emerge alongside sawteeth at the same frequency in this scenario, the focus is on isolating the m = 1 and m = 2 components of the n = 1 MHD mode near the tearing onset. To improve model regularization and prediction stability, singular value decomposition was applied to balance the sawtooth and tearing datasets. The enriched datasets facilitated training neural networks that learn the key distinguishing features of sawtooth and tearing modes in the poloidal profiles of their magnetic amplitude and phase. When the modes occur independently, the networks achieve perfect classification due to the modes’ distinct characteristics and low measurement noise. In the more experimentally relevant case where both modes coexist, the networks maintain exceptional performance across key metrics. Tests on synthetic data with known ground truth demonstrate the superior accuracy of the neural network trained on complex-valued input compared to models using real amplitude, phase, or pseudo-complex data, achieving both a mean time delay and standard deviation below 1 ms. Notably, standard linear regression methods fitting the dominant singular modes to the data closely match the neural network’s performance. Applying these methods across a broad range of H-mode scenarios will enable future studies to systematically identify dominant NTM triggers as scenario-specific variables, paving the way for more effective tearing mode avoidance strategies in future fusion reactor designs.

machine learning↗

DOE OSTI2025

REDESIGNING A PERFORMANCE MONITORING SOFTWARE FOR SUPERCOMPUTERS

The objective of this project was to improve upon the existing Watchr software that charts performance test metrics from the Trilinos project run on supercomputers at Sandia and elsewhere across the DOE complex. Software was iteratively designed and developed using Python Pandas and Dash data visualization to improve the extensibility and user experience of Watchr. Documentation is being maintained for future developers who want to extend the application.

Camacho, Dane Joseph [Sandia National Laboratories↗

DOE OSTI2024

Short-Term Load Forecasting Considering EV Charging Loads with Prediction Interval Evaluation

Short-term load forecasting plays a critical role in power system planning and operation. Along with the electrification of various loads, electricity demands are becoming increasingly hard to predict. Notably, the recent rise in electric vehicles (EVs) has further contributed to this unpredictability. To address this issue, this paper proposes a probabilistic load forecasting strategy utilizing Gaussian process regression, structured in a day-ahead manner. While many works focus on deterministic prediction, probabilistic forecasting offers additional insights into variability and uncertainty, enabling more flexible and reliable operation for power systems. To enhance the accuracy of the load forecasting model, the inputs include features related to EV charging habits as well as commonly used weather information. The load forecasting results are evaluated using various metrics, including conventional ones that assess the accuracy of point forecasts, as well as additional metrics that test the reliability of prediction intervals. The proposed load forecasting method is finally tested on real residential power consumption data and EV charging data sampled from real-world sources. The results prove that the new features can greatly improve the performance of the load forecasting method.

electrical vehicle↗

DOE OSTI2026

A call to standardize metrics for monitoring baleen whales near marine construction activities

Effective monitoring is necessary to protect marine mammal species during the construction of offshore infrastructure. The tools for detecting or monitoring marine mammals span traditional (e.g., visual observers, optical cameras), to newer (e.g., passive acoustic monitoring, infrared cameras, tags), and emerging (e.g., satellite imagery, environmental DNA, dimethyl sulfide concentration) technologies. Some are better suited for use during offshore development; however, peer-reviewed literature does not typically evaluate and report on the performance of these various technologies. We define a minimum set of metrics related to efficacy (i.e., confusion matrix, precision and recall, probability of missed mitigation), detection range (i.e., maximum and reliable detection range, spatial resolution), and data delivery (i.e., detection latency, system reliability, temporal resolution) that we recommend are needed to assess the utility of monitoring technologies for this purpose. Following a literature review of relevant studies, we highlight which publications reported these metrics and used multiple technologies to compare relative performance. We also emphasize the benefits of multi-modal approaches and recommend performance assessments through modeling or large-scale collaborative field testing. These metrics will standardize data collection, reporting, and analysis; promote consistent and comparable results; and foster collaboration among developers, regulatory agencies, and scientists. This may lead to the co-development of technology that achieves multiple goals, has greater application, and can answer research questions while collecting data to fulfill permitting requirements. These metrics may also inform decisions on what systems regulatory agencies might consider using and reduce monitoring costs, which is critical to support the marine sector's rapid growth alongside marine mammal conservation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

MPEX AI Digital Twins

All magnetically confined plasma fusion power plant concepts (Tokamak, Spherical Tokamak, Stellarator, Mirror, ...) must exhaust the heat and plasma from the core confinement region to the material walls. The primary channel for this exhaust is through a plasma divertor which directs plasma along open magnetic field lines to a material target. The Material Plasma Exposure eXperiment (MPEX) illustrated in Figure 1, is a high-power, steady-state linear plasma device designed to produce the plasma material interaction (PMI) conditions of the divertor of future magnetic confinement fusion power plants: energy flux 20MW/m 2 , ion fluence 1031/m 2 , pulse duration 106 sec. These goals of plasma exposure in MPEX are well beyond those achieved in magnetic fusion experimental devices. Successfully achieving these high power steady state conditions for long pulses requires operational control of the heating and particle sources and the plasma flux to the walls and target. The MPEX AI Hot Spot Controller, proposed in this project, will help achieve the operational milestones of MPEX. The MPEX device will begin commissioning at the end of FY26. A smaller proto-MPEX was operated for 14,666 plasma discharges and will resume operation in September of 2025 as proto-MPEX-lite, with reduced capability, to test a new window for the Helicon plasma source. The proto-MPEX data has undergone surrogate modeling with machine learning methods (R. Archibald, 2022 IEEE International Conference on Big Data). This proto-MPEX data will be used to begin development of the AI digital twins described in this white paper. The scientific mission of MPEX is to qualify materials of different composition for use in the high energy and plasma flux conditions of a fusion power plant. The materials exposed in MPEX will in some cases be exposed to high neutron fluxes at other ORNL facilities to measure the changes to their PMI properties. The targets exposed in MPEX will be transported under vacuum to a Surface Analysis Station (SAS). The SAS will be equipped with the following diagnostics: Focused Ion Beam (FIB) for trench milling, 100-400 angstrom resolution scanning electron microscope (SEM), surface mapping x-ray spectrometer, high resolution camera, and a future upgrade to a laser induced breakdown spectroscopy quadruple mass spectrometer (LIBS-QMS). The MPEX experiments will generate diverse pre- and post-exposure measurement data of detailed material properties down to the crystal grain level in 3D for post-exposure assessment of PMI damage (e.g. cracking, melting, erosion and redeposition of the material). Physics models for the PMI, and how the material composition and manufacturing impact its performance under high energy plasma exposure, need to be validated with MPEX data to guide the selection of new candidate materials. Our vision for the MPEX AI Digital Twins project is to supply experimental and physics model simulation data to train Artificial Intelligence (AI) models for data processing, analysis, operational control, PMI and materials simulation to maximize the scientific output of the MPEX device. Ultimately, an AI digital twin of MPEX material assessment metrics for tested and synthetic material types with simulated PMI will be trained by the AI Modeling Teams on the experimental and physics simulation data submitted to the American Science Cloud by this project. A purely empirical search for the best material is inefficient given the finite number of samples that can be tested on MPEX. In order to expand the material properties database for training the MPEX Material Assessment AI Digital Twin, and to gain physics understanding of the PMI processes, physics models of the material properties and PMI processes are required. The physics simulations provide detailed simulation data, like impact angles for plasma ions, sputtering yields, transport of the ionized sputtered target material in the plasma, and redeposition locations. This simulation data expands the measurement data for deeper physics understanding. The experimental data is essential to validate the PMI and material structure simulation models. The validated models can then be used to generate new simulation data of MPEX material assessments for synthetic material compositions that have not been exposed in MPEX. These predictive simulations, plus the whole experimental dataset, will be used to train the MPEX Material Assessment AI Digital Twin allowing a rapid generative AI search for new materials with reduced PMI damage by interpolating the domain of the training set. These new optimum materials can be simulated with the physics codes and/or tested in MPEX. The ability of AI neural networks to interpolate multi-dimensional parameter spaces and generate virtual data is exploited for a more efficient search for optimum materials. The advent of the Transformational AI Models Consortium (TAIMC) is an opportunity to engage with state of the art private and public AI developers to achieve the goals of the AI digital twins and AI accelerated physics models proposed in this project. Our partners at ORNL from the Advance Scientific Computing Research (ASCR) organization will collaborate in accelerating the integrated plasma material interaction simulation framework. This simulation framework will provide a platform for generating simulation data across a range of physical fidelities, including hybrid methods that produce multi-fidelity results. This data will be leveraged for AI model development, both for generation of surrogates and the automation of simulation campaigns. A part of the research below will include collaborative efforts with the TAIMC to (i) adapt data storage approaches to ensure AI-readiness, (ii) provide a protypical exemplar to inform and exercise constructed workflows, and (iii) generate and share data, using the TAIMC unified AI data standard, for foundational models that will be trained from multiple sources across the DOE complex. We will also collaborate with the TAIMC, as well as the planned AI modeling teams, to develop approaches for reducing the cost of data generation. These include tailored multi-fidelity approaches as well as fine-tuning strategies to augment general, large-scale foundational models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Modeling Framework for Data Center

This chapter highlights the critical need for advanced modeling of data centers due to their rapidly increasing energy consumption and impact on grid reliability. Driven by the demand for AI applications, data centers are projected to consume a significant portion of US energy by 2028, putting stress on an already challenged power grid. The chapter emphasizes the importance of "fast" time-scale models to understand the dynamic interactions between data centers and the grid, especially given the rapid power fluctuations of AI workloads. It outlines a modeling framework that includes both offline and real-time EMT domain simulations, detailing the necessary representations for various components like utility interfaces, transformers, IT loads, UPS, cooling loads, Battery Energy Storage Systems (BESS), generators, protection systems, and higher-level control systems. While standard simulation tools like PSCAD offer basic models, custom development is often required to accurately capture the unique and fast-changing behaviors of modern data centers. The chapter also discusses key metrics and test cases for validating these models, focusing on transient load responses, protection relay coordination, and demand flexibility. Finally, it addresses the challenges of modeling large-scale data centers, such as computational complexity and the trade-off between model fidelity and practicality, suggesting hybrid modeling approaches as a solution. The overarching goal is to create a robust framework that helps assess data center impacts on grid stability, identify vulnerabilities, and inform the development of standards for reliable integration of these large loads into the bulk power system.

25 ENERGY STORAGE↗

DOE OSTI2025

Foundational Dataset for Developing Large-Sample Stream Temperature Models in the Conterminous United States

This dataset provides inputs, evaluation results, and trained weights from a large-sample Long Short-Term Memory (LSTM) model designed to predict daily stream temperatures across unregulated river reaches in the conterminous United States (CONUS). It includes dynamic meteorological and hydrologic forcings, static physiographic attributes, and model outputs from cross-validation experiments spanning 300 basins. It supports reproducible modeling, direct application for new basins, and provides data suitable for integration with reservoir and river simulations under current and future climates. It contains two .zip files described below · RQ-AI_runs.zip: Model outputs from 10-fold cross-validation experiments, including observed and predicted daily stream temperatures, along with test performance metrics for water years 2017–2019. Two versions are included: 1. Model trained and validated using subbasin-area weighted dynamic features. 2. Model trained and validated using whole-basin area weighted dynamic features. · RQ-AI_inputs.zip: Collection of all formatted dynamic and static predictor datasets (meteorological, hydrologic, and physiographic features) used in model training and analysis. Detailed instructions and data structure is held at the following GitLab repository: https://code.ornl.gov/tempwise/training.

Gomez-Velez, Jesus [Oak Ridge National Laboratory ↗

DOE OSTI2024

TCR-H: explainable machine learning prediction of T-cell receptor epitope binding on unseen datasets

Artificial-intelligence and machine-learning (AI/ML) approaches to predicting T-cell receptor (TCR)-epitope specificity achieve high performance metrics on test datasets which include sequences that are also part of the training set but fail to generalize to test sets consisting of epitopes and TCRs that are absent from the training set, i.e., are ‘unseen’ during training of the ML model. We present TCR-H, a supervised classification Support Vector Machines model using physicochemical features trained on the largest dataset available to date using only experimentally validated non-binders as negative datapoints. TCR-H exhibits an area under the curve of the receiver-operator characteristic (AUC of ROC) of 0.87 for epitope ‘hard splitting’ (i.e., on test sets with all epitopes unseen during ML training), 0.92 for TCR hard splitting and 0.89 for ‘strict splitting’ in which neither the epitopes nor the TCRs in the test set are seen in the training data. Furthermore, we employ the SHAP (Shapley additive explanations) eXplainable AI (XAI) method for post hoc interrogation to interpret the models trained with different hard splits, shedding light on the key physiochemical features driving model predictions. TCR-H thus represents a significant step towards general applicability and explainability of epitope:TCR specificity prediction.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Develop a new integrated macro→micro←nano (MMN) multiscale modeling framework to optimize high strength aluminum alloys and processes for vehicle light-weighting

Bending tests provide a means to study plane strain fracture performance of 6000 series aluminum alloys. Metrics from bending tests have been correlated with self-pierce riveting (SPR) performance of a high strength AA6111 automotive aluminum alloy in previous works. Using the ORNL HPC resources, this project developed an innovative macro→micro←nano (MMN) multiscale microstructure-based finite element (FE) code to further understanding of the relationship between microstructure and fracture properties of high-strength 6000-series alloys. This work started with microstructural characterization in both mesoscale and nanoscale and bending performance characterization of AA6111 HS2-T6 alloy at Ford, the MMN framework was applied to this alloy to simulate 3-point VDA bending. From the results of the macro-modeling of 3-point VDA bending, the critical region of fracture was identified, and the region geometry was used to construct the micro-model. The fracture criterion of micron-scale precipitates and aluminum matrix which contains submicron and nano particles (AL-SMP-NP) in the micro-model was calibrated and validated by comparing simulated and measured bending results. With the AL-SMP-NP fracture strain obtained, the fracture strain of Al-matrix containing nano particles (ALNP) will similarly be determined by a submicron scale-model using an edge-constrained FE modeling approach developed by Hu et al. With the ALNP fracture strain obtained, the fracture strain of Al-matrix containing no particles will similarly be determined by a nano scale-model using an edge-constrained FE modeling approach. After the MMN framework is built and fracture criterion calibrated, nano-model FE simulations with virtual microstructures was performed to obtain a reduced order model (ROM) of the fracture criterion of the ALNP as a function of volume fraction, size, and distribution of the nanoparticle. This nano→submicron→micro modeling part allows exploration of the influence of different material nanostructures from different process conditions on the bending properties within the multiscale bending simulation framework and the ROM of material bendability as a function of nanoparticle size and shape was established. This obtained reduced order model (ROM) could help guide the design and selection of materials to improve existing SPR process models that could replace trial-and-error rivet/die selection and help to design new rivet/die combinations capable of robustly joining new higher strength 6000 5 series alloys in automotive body structures. This would enable lightweighting of Ford vehicles leading to greater fuel efficiency and reduce manufacturing time and energy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Develop a new integrated macro→micro←nano (MMN) multiscale modeling framework to optimize high strength aluminum alloys and processes for vehicle light-weighting

36 MATERIALS SCIENCE↗

DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

HFIR High Power HEU Neutronics Analyses

Department of Energy National Nuclear Security Administration Office of Material Management and Minimization’s mission includes the conversion of civilian research reactors from highly enriched uranium (HEU) to low-enriched uranium (LEU) fuel. Analyses have shown that the Oak Ridge National Laboratory High Flux Isotope Reactor (HFIR) will need to operate at 95 MW for the LEU silicide dispersion fuel designs to match key performance metrics obtained with HEU fuel at 85 MW. To prove safe operation of HFIR after installation of plant modifications to increase power, a high power HEU test cycle was proposed. Neutronics model updates and reactor physics analyses are performed to support the development of safety design reports for the high power (HP) HEU test cycle. Reactor physics metrics evaluated herein include fuel depletion, actinide production, cycle length, fission rate density distributions, axial power peaking factors, and reactor kinetic parameters. These reactor physics analyses support the development of future LEU safety design reports by providing key input for future HP HEU HFIR thermal hydraulics and reactor transient safety analyses.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Image Distinguishability Analysis Testing Through Principal Components and Its Application to Hot Spot Scale Invariance

Hot spots are spatial regions of intense energy localization that govern initiation of secondary high explosives. Studies that characterize or compare simulated hot spots are frequently either qualitatively descriptive or resort to quantitative distribution functions that neglect stochastic variations and spatial correlations—effects that are also neglected in common comparison tests like the Kolmogorov–Smirnov test. To this end, we develop an image distinguishability analysis (IDA) test based on principal component (PC) analysis that makes pixel-by-pixel comparisons between small, for example, O(<10), image data sets. The IDA test makes comparisons through a generalized distance metric in the PC space and a test statistic that is derived to calculate mathematical equation-values. Here, we derive a statistical distribution and criticality criterion to determine whether images are distinguishable from established baselines. We apply the IDA test on images generated from molecular dynamics simulations of hot spots from pore collapse in TATB to assess scale invariance in the complex patterns of hot spots that form in a representative high explosive crystal. The IDA test shows that TATB hot spot spatial temperature fields and their derived temperature histograms exhibit scale-invariant features over specific intervals of shock orientation, strength, and initial pore diameter. However, the IDA test also shows that qualitatively different conclusions regarding invariance can be reached depending on whether the hot spot is treated as a spatially correlated field as opposed to a distribution function that lacks spatial information.

organic↗

DOE OSTI2025

The Triple Catalytic Action of Tertiary Nitrogen Catalysts in Recyclable Epoxy-Anhydride Thermosets

The thermosetting polymer matrix in fiber reinforced composites is an important component for energy related applications, such as the lightweighting of vehicles or their use in wind and waterpower turbine blades, due to their ability to provide superior adhesion, stiffness, and applicability to a wide range of manufacturing processes. Despite these benefits, today's thermosets are widely considered to be unrecyclable; thus, there is a large interest in redesigning these materials to be inherently recyclable so that energy intensive production of fibers and monomers can be circumvented, bolstering composite manufacture supply chains. Polyester covalent adaptable networks (PECANs) are one such promising alternative to the incumbent, nonrecyclable epoxy-amine thermosets. PECANs can be formed from the ring-opening co-polymerization (ROCOP) of epoxy-anhydride monomer mixtures and subsequent curing at mild temperatures to exhibit similar performance to conventional epoxies while also possessing unique dynamic chemistries along the ester-hydroxyl backbone that are capable of transesterification and thus reprocessability. While significant advancements have been made in formulating these materials for improved mechanical properties or optimizing solvolysis and reprocessing strategies, less attention has been placed on the impact of the residing amine catalyst used to generate the polyester network. In this work, we evaluated the triple-catalytic efficacy of 12 tertiary amines that act as a curing (bulk ROCOP), a transesterification (internal bond exchange), and a deconstruction (methanolysis) catalyst for PECAN thermosets. Specifically, we first distinguish between chain-growth and step-growth polymerization mechanisms for epoxy-amine and epoxy-anhydride mechanisms. We also utilized density functional theory (DFT) to estimate the basicity (pKb) of each catalyst. Of the tested catalysts, the ROCOP of the studied PECAN network can be completed between 95 and 247 min (at 80 degrees C), with variable gelation phenomena. Additionally, the stress relaxation (transesterification metric) efficiency of the tested PECAN networks with alternative embedded catalysts ranged from 95% to 15% reduction in stress after 5 h at 200 degrees C, and the depolymerization efficacy ranged from 2.5% to 9.8% deconstruction after 36 h at 130 degrees C. Overall, the nitrogen-based moieties were demonstrated to influence polymerization kinetics, catalyze the dynamic transesterification exchange mechanism, and aid in the solvolysis of the thermosets at end-of-life.

36 MATERIALS SCIENCE↗