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A Framework for Parametric and Predictive Uncertainty Quantification in the E3SM Land Model: Assessing Site and Observable Generalizability

Quantifying parametric uncertainty using observations from individual sites provides a critical foundation for Earth system modeling, serving as a necessary first step before scaling up to regional or global applications. This study introduces a novel computational framework designed to enhance model predictability by reducing parametric uncertainty and assessing site and observable generalizability using various observational constraints. The framework integrates five components: Model Simulation, Statistical Emulation, Global Sensitivity Analysis (GSA), Model Calibration, and Model Prediction. Using the E3SM land model, we simulated site-level land-atmosphere carbon and energy fluxes from 2003 to 2007 across five evergreen needleleaf FLUXNET sites, perturbing 26 vegetation-related model parameters. Gaussian process emulators were employed to expedite GSA and model calibration. Four critical parameters that strongly influence selected land-atmosphere fluxes were identified by GSA. Bayesian approaches were used to infer parameter probability distributions leveraging synthetic data and FLUXNET observations. The results reveal that posterior parameter distributions vary significantly across different sites and observables within the same plant functional type. Probabilistic predictions indicate that parameters calibrated at one site can enhance predictive accuracy at other sites, although site heterogeneity may sometimes outweigh parametric uncertainty. Additionally, the probabilistic predictions demonstrate that calibration for one variable can also improve predictability for other variables, thereby maximizing predictive capabilities with limited observations. This framework provides a powerful approach for reducing parametric uncertainty in Earth system models and deepening our understanding of carbon dynamics and energy cycles. Its adaptability makes it a valuable tool for broader applications in Earth system modeling.

54 ENVIRONMENTAL SCIENCES

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) v1

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) is a comprehensive data visualization and analysis application focused on working with COLTRIMS (COLd Target Recoil Ion Momentum Spectroscopy) data, which is used in atomic and molecular physics experiments. The application offers several powerful features: - Data uploading and processing capabilities for COLTRIMS files - Multiple visualization methods using UMAP (Uniform Manifold Approximation and Projection) for dimensionality reduction - Interactive selection of data points across multiple views - Feature engineering through various methods: - Manual feature selection from calculated physics parameters - Deep autoencoder for dimension reduction - Genetic programming for discovering meaningful features - Mutual information-based feature selection - Multiple clustering approaches (DBSCAN, KMeans, Agglomerative) - Quality metrics for evaluating clustering results - Export capabilities for selections and generated features

Daoud, Hazem [Lawrence Berkeley National Laborator

Identification Uncertainty in Inverse Material Model Parameter Determination: A Sensitivity‐Based Decision Process for Load Path Selection

This research proposes a sensitivity-based framework for selecting the optimal prescribed loading path for a biaxial cruciform specimen. Optimality here is determined by the direction and magnitude of the prescribed displacement that minimizes the influence of random noise on the material model parameter identification. Using simulated experimental data based on finite element simulation, in this work, we identify the material model parameters of a Ludwik hardening model and plane stress implementation of the Hill-48 yield criterion using finite element model updating (FEMU). Our analysis reveals that the identification (or estimator) uncertainty of model parameters depends on the displacement boundary conditions (i.e., loading sequence) and the ground-truth value of the individual parameters. Optimal experimental design (OED) criteria based on the Fisher information matrix were investigated to mitigate indecision in the choice of optimal load path when the identification uncertainty of different material model parameters optimized at different load paths. The determinant of the Fisher information matrix was chosen here as the more useful metric due to its ability to capture uncertainty of the most influential material model parameters. The proposed framework demonstrates potential for real-time automated load step selection using scalar criteria derived prior to mechanical loading. The framework can be generalized to other geometries, boundary conditions and material models, allowing this procedure to be utilized for different experimental configurations and materials.

Fayad, Samuel S. [University of Illinois at Urbana

Artificial intelligence driven laser parameter search: Inverse design of photonic surfaces using greedy surrogate-based optimization

Photonic surfaces designed with specific optical characteristics are becoming increasingly crucial for novel energy harvesting and storage systems. The design of these surfaces can be achieved by texturing materials using lasers. The optimal adjustment of laser fabrication parameters to achieve target surface optical properties is an open challenge. Thus, we develop a surrogate-based optimization approach. Our framework employs the Random Forest algorithm to model the forward relationship between the laser fabrication parameters and the resulting optical characteristics. During the optimization process, we use a greedy, prediction-based exploration strategy that iteratively selects batches of laser parameters to be used in experimentation by minimizing the predicted discrepancy between the surrogate model’s outputs and the user-defined target optical characteristics. This strategy allows for efficient identification of optimal fabrication parameters without the need to model the error landscape directly. We demonstrate the efficiency and effectiveness of our approach on two synthetic benchmarks and two specific experimental applications of photonic surface inverse design targets. By calculating the average performance of our algorithm compared to other state of the art optimization methods, we show that our algorithm performs, on average, twice as well across all benchmarks. Additionally, a warm starting inverse design technique for changed target optical characteristics enhances the performance of the introduced approach.

97 MATHEMATICS AND COMPUTING

Ground-motions site and event specificity: Insights from assessing a suite of simulated ground motions in the San Francisco Bay Area

This article presents the results of a research that is part of a larger collaborative effort between the Lawrence Berkeley National Laboratory and the Pacific Earthquake Engineering Research Center, funded by the US Department of Energy Office of Cybersecurity, Energy Security and Emergency Response. The main objective of this study is to assess a suite of near and far-field simulated ground motions obtained from 20 realizations of an M7 Hayward Fault earthquake in the San Francisco Bay Area, California USA, and inform the selection of rupture simulation parameters leading to strong motions. To this aim, comparisons are conducted with NGA-W2 and directivity ground-motion models and a selected population of records. An archetypal steel moment-resisting frame is utilized to assess infrastructure response distributions. The analyses carried out for each simulated event and subdomain with consistent properties in terms of shallow shear-wave velocity proved to be instrumental for better interpreting the differences between simulated motions and empirical models. The main reasons identified for variances between simulations and empirical relationships included (1) directivity effects fully captured by the simulations across the full breadth of rupture models; (2) site vicinity to ruptures that incorporate large-slip patches, particularly if these are in the forward-directivity direction; and (3) presence of geologic structures that can “trap” seismic waves and produce ground motions with large amplitude and long signal duration. The analyses carried out in this work provide a path for interpreting ground-motion site and event specificity obtained from a suite of physics-based simulations, differing only in the rupture model characterization, to inform the selection of simulation scenarios for site-specific engineering analyses under strong excitations. Evidence from this work points to the possibility that current hazard models may underestimate ground-motion intensities in areas where the combined effect of directivity and site conditions results in large ground-motion amplitudes.

58 GEOSCIENCES

Examination of Factors Affecting the Cost and Performance of a Natural Gas Combined Cycle Equipped with Carbon Dioxide Capture

The purpose of this Technical Note is to report the findings of an examination of the effect of plausible deviations in select study assumptions on the reported cost and performance estimates for a power plant case drawn from NETL’s “Cost and Performance Baseline for Fossil Energy Plants Volume 1: Bituminous Coal and Natural Gas to Electricity” (known as the Fossil Energy Baseline). An F-Class NGCC power plant equipped with state-of-the-art, solvent-based, post-combustion carbon dioxide (CO2) capture (95 percent carbon capture rate)—designated as Case B31B.95—was selected for this work. This sensitivity analysis provides insight into the effects of parameter variations within and across selected categories—ambient conditions, construction cost, natural gas (NG) price, capacity factor, and finance—on the plant performance and capital and operating and maintenance (O&M) costs, and the subsequent impact on common figures of merit.

20 FOSSIL-FUELED POWER PLANTS

Automated shaker placement and regularized input estimation for MIMO testing.

Multi-input, multi-output (MIMO) testing is used in component qualification to reproduce operational responses in the laboratory. It is often preferred to single-input and base-shake testing because of the potential for equivalent or better tests using smaller actuators and shorter test suites. Given a target response, two key steps in MIMO test design are selecting actuator locations and solving for input loads. Actuator locations are often manually selected using expert judgment. If an automatic method is used, locations are usually determined by simulating the vibration control problem and minimizing a combination of the input energy and control residuals. To select a configuration, the relative importance of input energy and residuals must be specified. Specifying relative weights is, in general, a manual and subjective process. This paper develops an objective function that compares actuator configurations based on control accuracy and required input energy without any manual parameter tuning. The objective function uses an optimally selected tradeoff parameter for each candidate configuration. To choose actuator locations using the new objective function, a pivoting algorithm for integer programming problems is developed. Starting with an initial configuration (such as the one generated by a greedy algorithm), the pivoting algorithm guarantees an objective function decrease in each iteration until convergence is reached. In a simulation featuring a structure excited by a diffuse acoustic field, electrodynamic shaker locations and regularized inputs are solved for without any analyst-specified parameters. Simulations are performed in MIMO configurations where the number of target responses is less than, equal to, and greater than the number of actuators.

Multi-input multi-output

Catalytic Hydrogenation of Alkylphenols for Renewable Caprolactone

Selective hydrogenation of lignin-derived alkyl-phenol to alkyl-cyclohexanone is a key step in the synthesis of renewable caprolactone from lignin-derived monomers. Selective hydrogenation of p-cresol, a model compound for lignin-derived monomers, to 4-methyl-cyclohexanone was conducted using Pd/γ-Al 2 O 3 in a continuous three-phase flow reactor with side products of 4-methyl cyclohexanol. High conversion (85%) and selectivity (>93%) were demonstrated at ambient reaction pressure. Evaluation of the hydrogenation at different reaction parameters showed that the reaction selectivity was determined by the surface coverage of p-cresol and 4-methyl cyclohexanone. Furthermore, high selectivity to 4-methyl cyclohexanone was also attributed to the lower apparent activation barrier of p-cresol hydrogenation (67 ± 2 kJ mol –1 ) compared to that of hydrogenation 4-methyl cyclohexanone (92 ± 11 kJ mol –1 ), with a faster rate of initial hydrogenation of p-cresol relative to carbonyl hydrogenation of 4-methyl-cyclohexanone.

36 MATERIALS SCIENCE

Extracting the Breakout Distance from the ECOT Trajectories: Gaussian Process Regression Approach

Enhanced Corner Turning (ECOT) experiments provide an important metric of performance of high explosive (HE) formulations. The breakout distance is a single scalar value that characterizes the corner turning efficiency of an HE. Extracting the breakout distance from the raw ECOT results, whether experimental or simulated, is a conceptually straightforward procedure which, however, is non-unique, especially in the presence of noise. More specifically, this procedure involves numerical smoothing and selecting particular values for parameters of this smoothing introduces human bias. In this work, we propose to use the Gaussian process regression to analyze ECOT results. This analysis involves the effective smoothing of the data, thus allowing for accurate extraction of the breakout distance. Most importantly, the parameters of this smoothing can be inferred from the ECOT data itself, rendering the approach effectively parameter-free and thus diminishing the human bias. An additional benefit of the Gaussian process regression, being a statistical inference method, is that not just the value of the breakout distance, but also its confidence interval can be extracted from the data. This report introduces the Gaussian process regression, as applied to ECOT, and demonstrates its usefulness by extracting the breakout distances for a selection of experimental and simulated data.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF

Accelerating Discovery of Solid‐State Thin‐Film Metal Dealloying for 3D Nanoarchitecture Materials Design through Laser Thermal Gradient Treatment

Thin‐film solid‐state metal dealloying (thin‐film SSMD) is a promising method for fabricating nanostructures with controlled morphology and efficiency, offering advantages over conventional bulk materials processing methods for integration into practical applications. Although machine learning (ML) has facilitated the design of dealloying systems, the selection of key thermal treatment parameters for nanostructure formation remains largely unknown and dependent on experimental trial and error. To overcome this challenge, a workflow enabling high‐throughput characterization of thermal treatment parameters is demonstrated using a laser‐based thermal treatment to create temperature gradients on single thin‐film samples of Nb‐Al/Sc and Nb‐Al/Cu. This continuous thermal space enables observation of dealloying transitions and the resulting nanostructures of interest. Through synchrotron X‐ray multimodal and high‐throughput characterization, critical transitions and nanostructures can be rapidly captured and subsequently verified using electron microscopy. The key temperatures driving chemical reactions and morphological evolutions are clearly identified. While the oxidation may influence nanostructure formation during thin‐film treatment, the dealloying process at the dealloying front involves interactions solely between the dealloying elements, highlighting the availability and viability of the selected systems. Further, this approach enables efficient exploration of the dealloying process and validation of ML predictions, thereby accelerating the discovery of thin‐film SSMD systems with targeted nanostructures.

36 MATERIALS SCIENCE

Polymer-iron oxide hybrid films for controlling electrokinetic properties

Electrokinetic phenomena at polymer-water interfaces are central to technologies for water purification, ion separations, and energy conversion, yet the ability to systematically control polymer surface charge and associated electrokinetic processes remains limited. Here, we demonstrate a simple liquid-phase infiltration (LPI) method to synthesize polymer–metal oxide hybrid films with controllable interfacial properties. Hydroxy-terminated poly(2-vinylpyridine) (P2VP-OH) brushes grafted to silicon substrates were infiltrated with iron nitrate from ethanolic solution, followed by low-temperature thermal treatment to convert the infiltrated precursor into iron oxide. Spectroscopic ellipsometry, X-ray photoelectron spectroscopy, and thermogravimetric analysis confirmed oxide incorporation and hybrid film formation without polymer degradation. Electrokinetic measurements reveal that the hybrid films acquire the electrokinetic properties of the infiltrated oxide, with concentration-dependent streaming potentials and surface conductivities closely matching those of pure iron oxide films. These results establish metal oxide infiltration as a scalable and low-cost strategy for controlling interfacial charge in polymer surfaces. The approach introduces new materials and design parameters for tailoring ion selectivity, transport, and energy conversion, with broad implications for the development of advanced membranes, electrokinetic harvesting devices, and polymer-supported oxide electrodes.

36 MATERIALS SCIENCE

Constrained or unconstrained? Neural-network-based equation discovery from data

Throughout many fields, practitioners often rely on differential equations to model systems. Yet, for many applications, the theoretical derivation of such equations and/or the accurate resolution of their solutions may be intractable. Instead, recently developed methods, including those based on parameter estimation, operator subset selection, and neural networks, allow for the data-driven discovery of both ordinary and partial differential equations (PDEs), on a spectrum of interpretability. The success of these strategies is often contingent upon the correct identification of representative equations from noisy observations of state variables and, as importantly and intertwined with that, the mathematical strategies utilized to enforce those equations. Specifically, the latter has been commonly addressed via unconstrained optimization strategies. Representing the PDE as a neural network, we propose to discover the PDE (or the associated operator) by solving a constrained optimization problem and using an intermediate state representation similar to a physics-informed neural network (PINN). The objective function of this constrained optimization problem promotes matching the data, while the constraints require that the discovered PDE is satisfied at a number of spatial collocation points. We present a penalty method and a widely used trust-region barrier method to solve this constrained optimization problem, and we compare these methods on numerical examples. Our results on several example problems demonstrate that the latter constrained method outperforms the penalty method, particularly for higher noise levels or fewer collocation points. This work motivates further exploration into using sophisticated constrained optimization methods in scientific machine learning, as opposed to their commonly used, penalty-method or unconstrained counterparts. For both of these methods, we solve these discovered neural network PDEs with classical methods, such as finite difference methods, as opposed to PINNs-type methods relying on automatic differentiation. Here, we briefly highlight how simultaneously fitting the data while discovering the PDE improves the robustness to noise and other small, yet crucial, implementation details.

Data-driven discovery

Recent advances in chemical recycling and upcycling of plastic waste into valuable materials, chemicals, and energy: a comprehensive review

The global plastic waste crisis has increased in severity in recent years: annual plastic production is projected to reach 500 million metric tons by 2025, and plastic waste accumulation is expected to surpass 12 billion metric tons. Despite these growing volumes, only ∼9% of plastic waste is currently recycled; the majority is either landfilled, incinerated, or mismanaged, contributing to escalating greenhouse gas emissions—from 1.7 Gt carbon dioxide equivalent (CO 2 -eq.) in 2015 to an estimated 6.5 Gt CO 2 -eq. by 2050—and physical environmental pollution. This review provides a comprehensive overview of advanced plastic upcycling strategies to address this issue and recover value from diverse plastic waste streams. Recent developments in solvent-based dissolution, chemical depolymerization, and thermochemical conversions are examined for major plastic types, including polyolefins, polycondensation polymers, and PVC. Underlying reaction pathways, catalyst designs, and processing parameters that govern product selectivity, efficiency, and conversion yields are discussed in depth. Emerging techniques such as microwave-assisted depolymerization, tandem catalysis, and co-processing approaches are highlighted for their potential to enhance efficiency under milder conditions. Emphasis is also placed on the production of high-value products such as monomers, naphtha-range hydrocarbons, and syngas, and discussion is provided on catalyst stability, contaminant removal, scalability, life cycle effects on the environment, and technoeconomic viability. Finally, the review outlines future research directions focused on catalyst innovation, integrated process design, supportive policy frameworks, and interdisciplinary collaboration. All recommendations are aimed at accelerating large-scale implementation of plastic upcycling technologies and advancing the global circular plastics economy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Lossy Compression: An Online Multi-Stage Technology for High-Fidelity Synchro- Waveform Measurements

Effective real-time monitoring and analysis of distributed grids necessitate the use of synchro-waveform measurements, which capture almost all high-frequency disturbances and transient phenomena. However, due to limitations in high-speed measurements and network bandwidth, it is challenging to transfer all high-fidelity synchro-waveforms losslessly and successfully. To cope with these challenges, a hybrid-based online multi-stage compression algorithm is proposed to significantly improve the compression efficiency for synchro-waveform measurements. Initially, the multiple discrete Wavelet transformation is deployed to deconstruct the waveform components. The delta encoding is further developed to decrease the magnitude. In conjunction with the Lempel-Ziv-Markov chain, the hybrid compression algorithm is implemented to achieve real-time compression for the synchro-waveform measurements. Moreover, an innovative error index that synergizes the time and frequency domain error and correlation is formulated to evaluate the waveform distortion. By integrating compression ratio, suitable parameters can be optimally selected. Finally, the simulation, laboratory experiments, as well as field tests across a spectrum of sampling frequencies and time intervals are conducted to substantiate the efficacy of the proposed method. Here, the outcomes demonstrated that a compression ratio of approximately 15.5 and 17.83 can be reached for 0.5 s and 1 s data under both offline and online scenarios, which equates to a substantial 93.5% to 94.39% reduction in data storage requirements.

High-fidelity synchro-waveform measurements

Systematics of the chemical freeze-out line in the high baryon density regime explored at SIS100

The systematic uncertainties of chemical freeze-out fits at SIS100 energies (Au+Au reactions at $\sqrt{s_{NN}}$ = 3 – 5 GeV) are studied using UrQMD simulations. Although hadron production in UrQMD does not occur on a sharp chemical freeze-out hyper-surface, the extracted fit quality is shown to be very good. The extracted chemical parameters depend on the selected hadron species as well as the underlying equation of state (EoS) of the matter. Including light nuclei and anti-protons in the fit increases the expected freeze-out temperature, while a stiffer EoS increases the obtained chemical potential. Similarly, the baryon densities extracted by the thermal fits depend on the choice of hadrons as well as the underlying equation of state. These results are important for the upcoming CBM@FAIR physics program and highlight that a degree of caution is advised when one relates the chemical freeze-out curve to features on the QCD phase diagram like the critical endpoint or a possible phase transition.

Hofmann, Emma Lilith [GSI Helmholtzzentrum für Sch

The U.S. Agrivoltaic Shading Tool: A National-Scale Interface for Modeling Light and Shade Patterns in Ten Common Agrivoltaic Configurations

Agrivoltaic systems are dual-use configurations that co-locate agriculture and photovoltaic (PV) infrastructure and require careful design to balance crop performance and energy generation. A critical element of agrivoltaic design is the spatial and temporal distribution of irradiance and shade within and around PV arrays. To support research, planning, and stakeholder decision-making, we introduce the U.S. Agrivoltaic Shading Tool, a novel web-based application that delivers high-resolution irradiance and photosynthetically active radiation (PAR) modeling for ten standardized PV configurations across the conterminous United States. The tool leverages the National Laboratory of the Rockies (NLR) System Advisor Model (SAM) to perform detailed irradiance simulations, using meteorological data from the National Solar Radiation Database (NSRDB). Outputs include seasonal, monthly, weekly, and diurnal patterns of available sunlight, amount of shade, irradiance, and PAR at ground level within agrivoltaic system footprints. For a user's selected location, these results are visualized through interactive visualizations, heatmaps, and time-series plots, designed to be accessible to both technical and non-technical users. In addition to facilitating rapid spatial exploration of agrivoltaic light environments, the tool will offer seamless integration with the InSPIRE Agrivoltaics Design and Analysis Model (ADAM). This optional workflow will allow users to port selected site and configuration parameters into a more advanced modeling environment for further customization of structural layouts, crop-system compatibility, power generation, and technoeconomic performance. Finally, to promote open science, the entire dataset will be hosted and available for open access through the OpenEI platform. By standardizing and disseminating high-quality irradiance data and design tools, the U.S. Agrivoltaic Shading Tool supports a wide range of users, including researchers, landowners, energy developers, and policymakers, in evaluating the agronomic and energetic feasibility of agrivoltaic systems across the United States.

29 ENERGY PLANNING, POLICY, AND ECONOMY

Planar Collisionless Shock Simulations with the Semi-implicit Particle-in-cell Model FLEKS

This study investigates the applicability of the semi-implicit particle-in-cell code FLexible Exascale Kinetic Simulator (FLEKS) to heliospheric shock simulations. We examine one- and two-dimensional local planar shock simulations, initialized using MHD states with upstream conditions representative of plasmas in the hypersonic, β ∼ 1 regime, for both quasi-perpendicular and quasi-parallel configurations. The refined algorithm in FLEKS proves robust, enabling accurate shock simulations with a grid resolution on the order of the electron inertial length d e . Our simulations successfully capture key shock features, including shock structures (foot, ramp, overshoot, and undershoot), upstream and downstream waves (fast magnetosonic, whistler, Alfvén ion-cyclotron, and mirror modes), and non-Maxwellian particle distributions. Crucially, we find that at least two spatial dimensions are critical for accurately reproducing downstream-wave physics in quasi-perpendicular shocks and capturing the complex dynamics of quasi-parallel shocks, including surface rippling, shocklets, short, large-amplitude magnetic structures, magnetic reconnection, and jets. Furthermore, our parameter studies demonstrate the impact of mass ratio and grid resolution on shock physics. This work provides valuable guidance for selecting appropriate physical and numerical parameters for shock simulations using a semi-implicit PIC method, paving the way for incorporating kinetic shock processes into large-scale collisionless plasma simulations with the MHD-AEPIC model.

plasma astrophysics