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At least 739 records · Page 41

Estimating the value of jointly optimized electric power generation and end use: a study of ISO-scale load shaping applied to the residential building stock

A generation-to-load simulation estimated the impact, in terms of production costs and CO2 emissions, attributable to the joint optimization of electric power generation and flexible end uses to support increasing penetrations of renewable energy. Newly conceived, evaluated, and foundational in developing a U.S. National Standard was a transaction-less yet continuous demand response system based on a day-ahead optimum load shape (OLS) designed to encourage Internet-connected devices to autonomously and voluntarily explore options to favour lowest cost generators - without requiring two-way communications, personally identifiable information, or customer opt-in. Boundary conditions used for model calibration included historical weather, residential building stock construction attributes, home appliance and device empirical operating schedules, prototypical power distribution feeder models, thermal generator heat rates, startup and ramping constraints, and fuel costs. Results of an hourly-based annual case study of Texas indicate a 1/3 reduction in production costs and a 1/5 reduction in CO2 emissions are possible.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Skeletal model reduction with forced optimally time dependent modes

Skeletal model reduction based on local sensitivity analysis of time dependent systems is presented in which sensitivities are modeled by forced optimally time dependent (f-OTD) modes. The f-OTD factorizes the sensitivity coefficient matrix into a compressed format as the product of two skinny matrices, i.e. f-OTD modes and f-OTD coefficients. The modes create a low-dimensional, time dependent, orthonormal basis which capture the directions of the phase space associated with most dominant sensitivities. These directions highlight the instantaneous active species, and reaction paths. Evolution equations for the f-OTD modes and coefficients are derived, and the implementation of f-OTD for skeletal reduction is described. For demonstration, skeletal reduction is conducted of the constant pressure ethylene-air burning in a zero-dimensional reactor, and new reduced models are generated. The laminar flame speed, the ignition delay, and the extinction curve as predicted by the models are compared against some existing skeletal models in literature for the same detailed model. Finally, the results demonstrate the capability of f-OTD to eliminate unimportant reactions and species in a systematic, efficient and accurate manner.

42 ENGINEERING↗

Modeling low cycle fatigue (LCF) of additively manufactured Hastelloy X using An accelerated crystal plasticity fatigue damage model

This paper presents a microstructure-based model for low cycle fatigue (LCF) behavior and life of Nickel-based alloy Hastelloy X manufactured using laser-powder bed fusion (L-PBF) additive manufacturing (AM). AM Hastelloy X, a solution-strengthened alloy, is tested at elevated temperature under fully reversed LCF conditions at different strain levels. A generalized plane strain finite element model is generated from electron backscatter diffraction (EBSD) characterization. The constitutive behavior of the material under fatigue is modeled using crystal plasticity and calibrated with both monotonic tensile and cyclic stress–strain data. The fatigue micro-crack initiation and propagation in the microstructure is modeled using a modified Chaboche fatigue damage model. An embedded boundary condition with a homogenous medium is used to apply the cyclic deformation and prevent numerically introduced over-constraints during fatigue simulation. A ‘cycle-jump’ method is used to accelerate the fatigue simulation and reduce the computational cost. The simulation results are compared to LCF experiments, showing satisfactory matches in cyclic stress behavior and number of cycles to macro-crack initiation for all applied strain ranges. In addition, the model illustrates the potential for quantifying microscale fatigue life impacting factors such as microstructure and surface roughness, which is needed to accurately quantify the reliability of AM components in service.

36 MATERIALS SCIENCE↗

Planning for a Resilient Home Electricity Supply System

Resilience of power systems is already a key issue that is getting frequent attention all over the world. It is useful to analyze resilience issues not only for bulk supply, but at all levels including at a customer level. This is because distributed energy resources can play a prominent role in enhancing resilience. Although the literature on planning models, tools and data for bulk supply and distribution systems have expanded in recent years, customer-centric planning, e.g., for an individual household, is yet to receive adequate attention. Although solar PV and battery storage at a household level have been analyzed, how these resources can be optimally combined, together with grid supply, from a resilience perspective is the focus of this study. The study demonstrates how a conceptual framework can be developed to show the trade-off between system costs and resilience including its dimensions such as duration, depth and frequency of service outages. A planning model is developed that incorporates multiple facets of resilience and individual customer preferences. The model considers power system resilience explicitly as a constraint. The model is implemented for a household level case study in Miami, Florida. The results show there are complex trade-offs among different dimensions of resilience. The study demonstrates how combined resilience metrics can be formulated and evaluated using the proposed least-cost planning model at a household level to optimize grid supply together with solar, battery storage and diesel generators. The model allows a planner to directly embed a resilience standard to drive the optimal supply mix. These concepts and the modeling construct can also be applied at other levels of planning, including community level and bulk supply system planning.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Using ARM Observations to Evaluate Process-Interactions in MCS Simulations Across Scales (Final Progress Report)

This project, funded by DOE Atmospheric System Research (DE-SC0020050), focused on improving the representation of mesoscale convective systems (MCSs) in numerical weather and climate models by leveraging high-resolution observations from the DOE Atmospheric Radiation Measurement (ARM) program. The research aimed to evaluate model sensitivities to grid spacing, microphysics, and planetary boundary layer (PBL) schemes, with a particular emphasis on improving convection parameterization for high-resolution modeling. Findings from this work highlight several key advancements. Model validation against ARM radar wind profiler data from the Southern Great Plains (SGP) and Manaus (MAO) sites revealed systematic biases in simulated convective mass flux profiles, leading to the development of an observationally constrained evaluation framework for diagnosing and improving model performance. Sensitivity analyses demonstrated that the representation of Amazonian MCSs was highly dependent on PBL scheme selection, while mid-latitude MCSs were more strongly influenced by microphysics parameterizations. A series of high-resolution WRF simulations, ranging from 4 km to 125 m grid spacing, provided insight into the behavior of convective drafts across scales. While updraft properties converged at sub-kilometer resolutions, biases in downdraft intensity persisted even at the finest resolution tested, emphasizing the need for further refinements in model physics. Additionally, comparisons of MCS vertical structures between mid-latitude and tropical environments revealed stronger updrafts and larger mass flux in mid-latitude MCSs, providing critical insights for improving climate model representations of storm-scale dynamics. The project’s findings have already contributed to advancing numerical modeling capabilities, particularly in WRF, MPAS, ICON, and DOE’s SCREAM model, by refining how convective processes are represented in high-resolution climate simulations. Results were disseminated through peer-reviewed publications, conference presentations, and ARM/ASR Research Highlights, engaging the broader scientific community. The project also provided valuable training opportunities for two postdoctoral researchers, who played central roles in model development, analysis, and dissemination of results. Their work contributed to several publications and conference presentations, helping prepare them for careers in atmospheric modeling. By improving the simulation of MCSs, this research directly supports the development of next-generation climate models capable of more accurately representing extreme precipitation and convective processes. The insights gained will inform future improvements in convective parameterization and guide the design of high-resolution weather and climate simulations, ultimately enhancing the reliability of climate projections and weather forecasts.

54 ENVIRONMENTAL SCIENCES↗

National Center for Airborne Laser Mapping (NCALM) LiDAR, Imagery, and DEM data from five NGEE Arctic Sites, Seward Peninsula, Alaska, August 2021

From August 8 through August 16 of 2021, airborne remote sensing data was collected by the National Center for Airborne Laser Mapping (NCALM) in collaboration with NGEE Arctic scientists. Data was collected around five NGEE Arctic study sites on the Seward Peninsula of Alaska: Teller mm 27, Teller mm 47, Kougarok mm 64, Kougarok mm 86, and Council mm 71. A Robinson R44 II helicopter with a RIEGL VQ-580 II airborne laser scanner was used to collect the LiDAR point cloud data for each study site. A Phase One iXM-RS100F camera was integrated with the Riegl sensor to collect RGB imagery. This data package contains LiDAR point clouds (.las), RGB imagery (tif), 1 m or 50 cm Digital Elevation Models (.tif) generated from the LiDAR data, and shapefiles of the .las tiling system for each site (.shp). Two supplemental documents are also included in the package: 1) a report describing data collection details, GNSS corrections, and processing steps and 2) a document describing the LiDAR Classification used (.pdf). This survey was conducted towards the end of the summer on the Seward Peninsula, and can be paired with data collected in April of 2022 during the snow-on campaign "National Center for Airborne Laser Mapping (NCALM) LiDAR and DEM data from two NGEE Arctic Sites, Seward Peninsula, Alaska, Winter 2022" (Singhania et.al, 2023) (NGA314). The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

HARMONY: Large-Scale Architecture Search for Efficient Hybrid Language Models

As large language models scale to trillions of parameters, their computational and memory requirements present critical challenges for efficient training and deployment. While Mixture of Experts (MoE) architectures enable efficient scaling through sparse parameter activation, and state-space models like Mamba offer linear-time complexity, principled methods for combining these paradigms remain undeveloped. We introduce HARMONY (Hybrid Architecture Research for Mamba, Optimized with Neural efficiencY), a multi-objective evolutionary neural architecture search framework for discovering efficient hybrid language models that integrate Transformer attention mechanisms, Mixture-of-Experts routing, and Mamba state-space components. Through large-scale distributed search using 16,384 MI250X GPUs on the Frontier supercomputer, HARMONY explores a comprehensive design space encompassing six attention variants (MHA, MQA, GQA, MLA, SWA, and Mamba-2), variable MoE configurations with both routed and shared experts, and extensive Mamba hyperparameters. Our framework discovers heterogeneous architectures that balance training performance with computational efficiency through multi-objective optimization incorporating latency penalties and fitness-based selection. Analysis of discovered architectures reveals that optimal hybrid designs favor heterogeneous component mixing rather than homogeneous patterns, with Mamba-2 and Multi-Head Latent Attention (MLA) emerging as preferred mechanisms. Discovered architectures demonstrate superior training efficiency: our best configuration achieves a final perplexity of 1.0874 with 2.38B parameters while processing 4,320 tokens/second, outperforming significantly larger manually designed models. Full-scale evaluation shows HARMONY's top architectures achieve better loss trajectories than equivalently-sized models using state-of-the-art configurations including Mixtral, Jamba, and Samba. Additionally, we demonstrate 91% weak scaling efficiency when training discovered 36B-parameter models across 1,024 GPUs. HARMONY is released as an open framework with comprehensive tools for building and training hybrid models using expert-data-pipeline parallelism, democratizing access to automated architecture design for next-generation language models.

Herron, Emily [ORNL] (ORCID:0000000273008172)↗

ESAC (EQ-SANS Assisting Chatbot): Application of large language models and retrieval-augmented generation for enhanced user experience at EQ-SANS

Neutron scattering experiments have played vital roles in exploring materials properties in the past decades. While user interfaces have been improved over time, neutron scattering experiments still require specific knowledge or training by an expert due to the complexity of such advanced instrumentation and the limited number of experiments each person may perform each year. This paper introduces an innovative chatbot application that leverages Large Language Models(LLM) and Retrieval-Augmented Generation (RAG) technologies to significantly enhance the user experience at the EQ-SANS, a small-angle neutron scattering instrument at the Spallation Neutron Source of Oak Ridge National Laboratory. Through a user-centric design approach, the EQ-SANS Assisting Chatbot (ESAC) serves as an interactive reference for users, thereby facilitating the use of the instrument by visiting scientists. By bridging the gap between the users of EQ-SANS and the control systems required to perform their experiments, the ESAC sets a new standard for interactive learning and support for the scientific community using large-scale scientific facilities.

97 MATHEMATICS AND COMPUTING↗

AI-Based EMT Dynamic Model of PV Systems

Several electromagnetic transient (EMT) dynamic modeling methods are available to model systems like photovoltaic (PV) plants, wind power plants, variable-speed drives, among others. The methods include: (a) physics-based models and (b) data-driven models. The physics-based dynamic models may include high-fidelity switched system model and average-value model that both require the control algorithms included in the models. However, manufacturers typically prefer to provide black-box models to avoid disclosing proprietary. One of the solutions to prevent disclosing control algorithms is the use of data-driven dynamic EMT models of PV systems. In this paper, data-driven dynamic EMT model based on artificial intelligence (AI) algorithms are presented. The AI algorithms evaluated include convolutional neural networks, recurrent neural networks, and nonlinear auto-regressive exogenous model. Automation in generating data and training these models is also discussed in this paper. The results generated by the best AI algorithms have been observed to be greater than 95 % accurate.

Debnath, Suman↗

High–Resolution Maps of Near–Surface Permafrost for Three Watersheds on the Seward Peninsula, Alaska Derived From Machine Learning

Permafrost soils are a critical component of the global carbon cycle and are locally important because they regulate the hydrologic flux from uplands to rivers. Furthermore, degradation of permafrost soils causes land surface subsidence, damaging infrastructure that is crucial for local communities. Regional and hemispherical maps of permafrost are too coarse to resolve distributions at a scale relevant to assessments of infrastructure stability or to illuminate geomorphic impacts of permafrost thaw. Here we train machine learning models to generate meter–scale maps of near–surface permafrost for three watersheds in the discontinuous permafrost region. The models were trained using ground truth determinations of near–surface permafrost presence from measurements of soil temperature and electrical resistivity. We trained three classifiers: extremely randomized trees (ERTr), support vector machines (SVM), and an artificial neural network (ANN). Model uncertainty was determined using k–fold cross validation, and the modeled extents of near–surface permafrost were compared to the observed extents at each site. At–a–site near–surface permafrost distributions predicted by the ERTr produced the highest accuracy (70%–90%). However, the transferability of the ERTr to the sites outside of the training data set was poor, with accuracies ranging from 50% to 77%. The SVM and ANN models had lower accuracies for at–a–site prediction (70%–83%), yet they had greater accuracy when transferred to the non–training site (62%–78%). These models demonstrate the potential for integrating high–resolution spatial data and machine learning models to develop maps of near–surface permafrost extent at resolutions fine enough to assess infrastructure vulnerability and landscape morphology influenced by permafrost thaw.

54 ENVIRONMENTAL SCIENCES↗

Dataset for Top Model Decision Tree: Selecting Segmentation Models for Reliable Quantitative Analysis in Low- and Ultralow-Dose CryoEM

Motivation Multiple deep learning model architectures can be used to segment bacterial membranes in cryoEM images. However, an AI-based tool advancement is often presented with only a single segmentation model for broad use, and this single model may show inconsistent results across datasets from different users. Here, we present the Top Model Decision Tree, a model screening framework to screen for the best model to generate bacterial inner and outer membrane masks based on user priorities. We use pre-trained segmentation models from YOLOv11, YOLO26, U-Net, Detectron2 and SAM3 fine-tuned on bacterial inner and outer membranes imaged with cryoEM. Run the Framework This notebook must be opened in Google Colab. Mount Google Drive and run with a GPU-based runtime. Open the notebook and follow steps to git clone in folders and files within this repository. There will be a repeating top_model_decision_tree.ipynb (notebook clone) that will not be used. Save your .png binary mask files and .csv table outputs within your Google Drive or download before closing the notebook. The models and all analysis/training scripts are available at [GitHub: https://github.com/Lynnicia/CryoEM_membranes_top_model_decision_tree and https://github.com/Sireesiru/Semantic-Segmentation-of-bacterial-cell-envelope-using-U-Nets.

59 BASIC BIOLOGICAL SCIENCES↗

Short-wavelength-sensitive 2 (Sws2) visual photopigment models combined with atomistic molecular simulations to predict spectral peaks of absorbance

For many species, vision is one of the most important sensory modalities for mediating essential tasks that include navigation, predation and foraging, predator avoidance, and numerous social behaviors. The vertebrate visual process begins when photons of the light interact with rod and cone photoreceptors that are present in the neural retina. Vertebrate visual photopigments are housed within these photoreceptor cells and are sensitive to a wide range of wavelengths that peak within the light spectrum, the latter of which is a function of the type of chromophore used and how it interacts with specific amino acid residues found within the opsin protein sequence. Minor differences in the amino acid sequences of the opsins are known to lead to large differences in the spectral peak of absorbance (i.e. the λ max value). In our prior studies, we developed a new approach that combined homology modeling and molecular dynamics simulations to gather structural information associated with chromophore conformation, then used it to generate statistical models for the accurate prediction of λ max values for photopigments derived from Rh1 and Rh2 amino acid sequences. In the present study, we test our novel approach to predict the λ max of phylogenetically distant Sws2 cone opsins. To build a model that can predict the λ max using our approach presented in our prior studies, we selected a spectrally-diverse set of 11 teleost Sws2 photopigments for which both amino acid sequence information and experimentally measured λ max values are known. The final first-order regression model, consisting of three terms associated with chromophore conformation, was sufficient to predict the λ max of Sws2 photopigments with high accuracy. This study further highlights the breadth of our approach in reliably predicting λ max values of Sws2 cone photopigments, evolutionary-more distant from template bovine RH1, and provided mechanistic insights into the role of known spectral tuning sites.

59 BASIC BIOLOGICAL SCIENCES↗

Deep Image Prior Enabled Full Waveform Inversion (Final Technical Report)

MS Student Naveen Gupta worked on the problem of full waveform inversion (FWI) using neural networks as shown in Figure 1. Our goal was to learn a neural network to represent the subsurface velocity model, which when fed into the FWI module (implemented using a numerical forward model of wave equations) produces amplitude estimates that match with ground-truth observations of amplitude. We used neural networks to solve the inverse problem of estimating velocity distributions for a given seismic amplitude data such that, once trained, our neural network model can generate a distribution of velocity profiles for different random vectors fed as inputs to the neural network model.

97 MATHEMATICS AND COMPUTING↗

PFLOTRAN modeling data and scripts associated with “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the publication “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics” submitted to Water Resources Research (Terry et al. 2025). The data package contains the groundwater modeling dataset from PFLOTRAN software. It includes the python script for mesh generation, boundary condition setting, PFLOTRAN input deck formation and postprocessing. It couples groundwater flow and species transport for Hanford Reach river corridor and pipelines the model generation and processing. This model can be used to easily generate the model and analysis for Hanford site. It can also be adjusted to other hydrologic area with ease. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. The data package consists of 6 folders: (1) “data” contains all necessary data as input and intermediate data for processing; (2) “mesh” contains all mesh related files to generate mesh in Hanford Reach river corridor; (3) “model_run” contains the generated script for PFLOTRAN modeling; (4) “notebooks” contains all the Python script to generate the model; (5) “output” contains all the output from the computation; (6) “postprocessing” contains the Python script to generate scientific figure for manuscript. All files are .csv (comma-separated values), .h5 (HDF5 format), .in (input files), .ipynb (Jupyter notebooks), .p (Python pickle), .png (images), .PNG (images), .py (Python scripts), .pyc (Python bytecode), .r (R scripts), .sh (shell scripts), .txt (text files), .vtu (3D mesh/visualization format), .xz (compressed archive), or .zip (compressed archive).

54 ENVIRONMENTAL SCIENCES↗

TensorFlow Quantum: A Software Framework for Quantum Machine Learning

We introduce TensorFlow Quantum (TFQ), an open source library for the rapid prototyping of hybrid quantum-classical models for classical or quantum data. This framework offers high-level abstractions for the design and training of both discriminative and generative quantum models under TensorFlow and supports high-performance quantum circuit simulators. We provide an overview of the software architecture and building blocks through several examples and review the theory of hybrid quantum-classical neural networks. We illustrate TFQ functionalities via several basic applications including supervised learning for quantum classification, quantum control, simulating noisy quantum circuits, and quantum approximate optimization. Moreover, we demonstrate how one can apply TFQ to tackle advanced quantum learning tasks including meta-learning, layerwise learning, Hamiltonian learning, sampling thermal states, variational quantum eigensolvers, classification of quantum phase transitions, generative adversarial networks, and reinforcement learning. We hope this framework provides the necessary tools for the quantum computing and machine learning research communities to explore models of both natural and artificial quantum systems, and ultimately discover new quantum algorithms which could potentially yield a quantum advantage.

Broughton, Michael↗

Flavor constraints in a generational three-Higgs-doublet model

We propose a three-Higgs-doublet model (3HDM) that goes beyond natural flavor conservation and in which each of the three Higgs doublets couples mainly to a single generation of fermions via nonstandard Yukawa structures. A hierarchy in the vacuum expectation values of the three Higgs doublets can partially address the Standard Model flavor puzzle. In light of the experimentally observed 125 GeV Higgs boson, we primarily work within a 3HDM alignment limit such that a Standard Model-like Higgs is recovered. In order to reproduce the observed Cabibbo–Kobayashi–Maskawa mixing among quarks, the neutral Higgs bosons of the theory necessarily mediate flavor changing neutral currents at the tree level. We consider constraints from neutral kaon, B meson, and D meson mixing as well as from the rare leptonic decays B s / B 0 / K L → μ + μ − / e + e − . We identify regions of parameter space in which the new physics Higgs bosons can be as light as a TeV or even lighter. Published by the American Physical Society 2025

Altmannshofer, Wolfgang (ORCID:0000000316212561)↗

A parametric approach to identify synergistic domains of process intensification for reactive separation

Process intensification aims to combine multiple tasks within multi-functional units to drastically improve economic, energy or sustainability metrics of a chemical process. Limited work exists to systematically identify the synergistic domains where intensification outperforms its nonintensified counterpart. In this work, we computationally derive the synergistic domains of a reactive separation system. Specifically, we first postulate general models for both intensified and nonintensified systems. We use these models to generate data to train a ReLU-type artifical neural network (ANN). Further, the trained ReLU-NN model is formulated as a multi-parametric mixed-integer linear program (mp-MILP), and the critical regions of this mp-MILP define the synergistic feasible domains of intensification. We have derived these synergistic domains of vapor–liquid equilibrium (VLE)-based reactive separation for several industrial applications. These synergistic domains enable quick screening of properties that favor intensification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Oklo Sponsored Testing using PELICAN: System, Subchannel, and High-Fidelity Software Validation (Final CRADA Report)

Argonne National Laboratory (the Contractor), located in Lemont IL, and Oklo, Inc., (the Participant), headquartered in Santa Clara, CA, propose to enter into a Cooperative Research and Development Agreement (CRADA) to perform a gap analysis of thermal hydraulic data, perform prototypical fuel assembly pressure drop and cavitation model validation, generate the experimental data as well as the corresponding uncertainties for this matrix and, finally, develop the validation models with the Argonne system level code SAS4A/SASSYS-1, the Argonne subchannel analysis code DASSH, the Argonne high fidelity code Nek5000, and/or the Idaho National Laboratory code Pronghorn Subchannel. The work outlined below will significantly improve the experimental and validation database currently available for liquid metal fast reactors, thus making it a viable part of a comprehensive reactor design and licensing suite to be used by the participant.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗