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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Survey of Advanced Generation IV Reactor Parameters for Integrated Energy System Modeling Capabilities

This paper is to categorize and characterize advanced Generation IV nuclear reactors that are not water based according to the key parameters for the Integrated Energy Systems (IES) project[1]. A key goal of the IES project is to assess the economic viability of including an advanced nuclear reactor into an IES. The landscape of advanced reactors is heterogeneous: several unique designs with different heat profiles are currently being studied and designed. This report provides a high-level perspective of advanced reactor concepts, including primary loop nuclear output temperatures and operation schemes that could affect secondary side power production or storage. For example, this report addresses the type of thermodynamic system (Brayton, supercritical CO 2 [S-CO 2 ], etc.) and the various pressures and temperatures on the secondary side that are expected to be provided by the various primary side reactor types. Based on these characteristics, it may be possible to determine which type of nuclear power plant could be the most economical for analysis in the IES framework for power production coupled with energy storage and waste heat utilization. The results of this effort will serve as input for model development of various secondary side components, concentrating on off-the-shelf capabilities for current and near future secondary side power generation and heat rejection as simulated in TRANSFORM. Generic models can be created which are agnostic of the nuclear energy supply without violating intellectual property rights of the developer. These models can be used to make informed decisions on the economics of integrating various energy system components with nuclear plant designs. Once complete, conclusions may be drawn regarding (1) the economics, efficiency, and reliability of certain nuclear reactors, (2) certain industry processes and energy storage systems, and (3) prioritization of certain reactor types with the studied industry types.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

DECT-MULTRA: Dual-Energy CT Image Decomposition With Learned Mixed Material Models and Efficient Clustering

Dual-energy computed tomography (DECT) imaging plays an important role in advanced imaging applications due to its material decomposition capability. Image-domain decomposition operates directly on CT images using linear matrix inversion, but the decomposed material images can be severely degraded by noise and artifacts. This paper proposes a new method dubbed DECT-MULTRA for image-domain DECT material decomposition that combines conventional penalized weighted-least squares (PWLS) estimation with regularization based on a mixed union of learned transforms (MULTRA) model. Our proposed approach pre-learns a union of common-material sparsifying transforms from patches extracted from all the basis materials, and a union of cross-material sparsifying transforms from multi-material patches. The common-material transforms capture the common properties among different material images, while the cross-material transforms capture the cross-dependencies. The proposed PWLS formulation is optimized efficiently by alternating between an image update step and a sparse coding and clustering step, with both of these steps having closed-form solutions. The effectiveness of our method is validated with both XCAT phantom and clinical head data. The results demonstrate that our proposed method provides superior material image quality and decomposition accuracy compared to other competing methods.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Multiscale Modeling of the Mechanical Response of Silicon Carbide Composite Within the Accelerated Fuel Qualification Framework

The accelerated fuel qualification (AFQ) framework has been used for the initial development of multiscale modeling of silicon carbide (SiC) fiber reinforced composite (SiC-SiC). The AFQ framework provides a methodology to leverage physics-informed multiscale modeling along with a reduced set of empirical test data to reduce the time and cost of licensing and qualification of new nuclear fuel systems while maintaining the overall nuclear power plant safety case. SiC-SiC is being proposed for in-core applications, most notably fuel cladding, for current and next-generation nuclear reactors because of its high temperature stability, irradiation tolerance, and ability to withstand many accident conditions. As these composites exhibit multiscale architectures and complex microstructure-based fracture mechanics, it is an appealing use case for the AFQ methodology. While the end goal of this work is a single multiscale model that can be used for predictive in-core performance, current focus is on the individual various length scale models. Four individual models have been initially developed from microscale to engineering system level to capture key physics-based effects across different length scales. These models include a microscale homogenized tow model, a mesoscale fast Fourier transform–based weave model that integrates the homogenized tow model, a mesoscale finite element–based weave model, and a system-level BISON fuel performance model. Results of these models have undergone an initial comparison with separate-effects test data showing a good match to experimental results. By using the AFQ framework during model development, several near-term benefits have been secured including a reduction in development time for the SiC-SiC cladding, more targeted irradiation testing, and a better understanding of uncertainty.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

BI-LEVEL OPTIMIZATION FOR ELECTRICITY TRANSACTION IN SMART COMMUNITY WITH MODULAR PUMP HYDRO STORAGE

Grid integration of the increasing distributed energy resources could be challenging in terms of new infrastructure investment, power grid stability, etc. To resolve more renewables locally and reduce the need for extensive electricity transmission, a community energy transaction market is assumed with market operator as the leader whose responsibility is to generate local energy prices and clear the energy transaction payment among the prosumers (followers). The leader and multi-followers have competitive objectives of revenue maximization and operational cost minimization. This non-cooperative leader-follower (Stackelberg) game is formulated using a bi-level optimization framework, where a novel modular pump hydro storage technology (GLIDES system) is set as an upper level market operator, and the lower level prosumers are nearby commercial buildings. The best responses of the lower level model could be derived by necessary optimality conditions, and thus the bi-level model could be transformed into single level optimization model via replacing the lower level model by its Karush-Kuhn-Tucker (KKT) necessary conditions. Several experiments have been designed to compare the local energy transaction behavior and profit distribution with the different demand response levels and different local price structures. The experimental results indicate that the lower level prosumers could benefit the most when local buying and selling prices are equal, while maximum revenue potential for the upper level agent could be reached with non-equal trading prices.

Chen, Yang↗
DOE OSTI2024

Chemical Reactivity Through Adaptive Quantum Mechanics/Many-Body Representations: Theoretical Development, Software Implementation, and Applications (Final Report)

The main objective of this research project was the development and application of a new theoretical/computational framework to model chemical transformations and electronic excitations in fluid mixtures across different phases. Our theoretical/computational framework combines our data-driven many-body (DD-MB) potentials representing molecular interactions with adaptive schemes for modeling chemical reactions in solution. The combination of these two components resulted in an adaptive quantum mechanics/many-body (adQM/MB) method that largely suppresses discontinuities between QM and MM regions, which affect existing QM/MM methods, and thus provides an accurate representation of both quantum mechanical and environmental effects through a rigorous description of mutual polarization between QM and MM regions. The implementation of our DD-MB potentials and adQM/MB method in popular software enabled computer simulations of solvation phenomena, reactive processes, and electronic excitations in fluid mixtures with chemical and spectroscopic accuracy, representing a major step toward realistic computer simulations of a wide range of molecular systems relevant to the DOE mission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Identification of Blue Horizontal Branch Stars with Multimodal Fusion

Blue Horizontal Branch stars (BHBs) are ideal tracers to probe the global structure of the milky Way (MW), and the increased size of the BHB star sample could be helpful to accurately calculate the MW's enclosed mass and kinematics. Large survey telescopes have produced an increasing number of astronomical images and spectra. However, traditional methods of identifying BHBs are limited in dealing with the large scale of astronomical data. A fast and efficient way of identifying BHBs can provide a more significant sample for further analysis and research. Therefore, in order to fully use the various data observed and further improve the identification accuracy of BHBs, we have innovatively proposed and implemented a Bi-level attention mechanism-based Transformer multimodal fusion model, called Bi-level Attention in the Transformer with Multimodality (BATMM). The model consists of a spectrum encoder, an image encoder, and a Transformer multimodal fusion module. The Transformer enables the effective fusion of data from two modalities, namely image and spectrum, by using the proposed Bi-level attention mechanism, including cross-attention and self-attention. As a result, the information from the different modalities complements each other, thus improving the accuracy of the identification of BHBs. The experimental results show that the F1 score of the proposed BATMM is 94.78%, which is 21.77% and 2.76% higher than the image and spectral unimodality, respectively. It is therefore demonstrated that higher identification accuracy of BHBs can be achieved by means of using data from multiple modalities and employing an efficient data fusion strategy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A foundation model for atomistic materials chemistry

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here, we show that it is possible to create a general-purpose atomistic ML model, trained on a public dataset of moderate size, that is capable of running stable molecular dynamics for a wide range of molecules and materials. We demonstrate the power of the MACE-MP-0 model-and its qualitative and at times quantitative accuracy-on a diverse set of problems in the physical sciences, including properties of solids, liquids, gases, chemical reactions, interfaces, and even the dynamics of a small protein. The model can be applied out of the box as a starting or "foundation" model for any atomistic system of interest and, when desired, can be fine-tuned on just a handful of application-specific data points to reach ab initio accuracy. Establishing that a stable force-field model can cover almost all materials changes atomistic modeling in a fundamental way: experienced users obtain reliable results much faster, and beginners face a lower barrier to entry. Foundation models thus represent a step toward democratizing the revolution in atomic-scale modeling that has been brought about by ML force fields.

Batatia, Ilyes↗
DOE OSTI2024

BioRT‐HBV 1.0: A Biogeochemical Reactive Transport Model at the Watershed Scale

Abstract Reactive Transport Models (RTMs) are essential tools for understanding and predicting intertwined ecohydrological and biogeochemical processes on land and in rivers. While traditional RTMs have focused primarily on subsurface processes, recent watershed‐scale RTMs have integrated ecohydrological and biogeochemical interactions between surface and subsurface. These emergent, watershed‐scale RTMs are often spatially explicit and require extensive data, computational power, and computational expertise. There is however a pressing need to create parsimonious models that require minimal data and are accessible to scientists with limited computational background. To that end, we have developed BioRT‐HBV 1.0, a watershed‐scale, hydro‐biogeochemical RTM that builds upon the widely used, bucket‐type HBV model known for its simplicity and minimal data requirements. BioRT‐HBV uses the conceptual structure and hydrology output of HBV to simulate processes including advective solute transport and biogeochemical reactions that depend on reaction thermodynamics and kinetics. These reactions include, for example, chemical weathering, soil respiration, and nutrient transformation. The model uses time series of weather (air temperature, precipitation, and potential evapotranspiration) and initial biogeochemical conditions of subsurface water, soils, and rocks as input, and output times series of reaction rates and solute concentrations in subsurface waters and rivers. This paper presents the model structure and governing equations and demonstrates its utility with examples simulating carbon and nitrogen processes in a headwater catchment. As shown in the examples, BioRT‐HBV can be used to illuminate the dynamics of biogeochemical reactions in the invisible, arduous‐to‐measure subsurface, and their influence on the observed stream or river chemistry and solute export. With its parsimonious structure and easy‐to‐use graphical user interface, BioRT‐HBV can be a useful research tool for users without in‐depth computational training. It can additionally serve as an educational tool that promotes pollination of ideas across disciplines and foster a diverse, equal, and inclusive user community.

Sadayappan, Kayalvizhi↗
DOE OSTI2020

Basic Research Needs for Transformative Manufacturing

This report is based on a Basic Research Needs workshop for Transformative Manufacturing, which was held March 9 - 11, 2020. The focus of the workshop was to identify the basic science research priorities that could accelerate innovation to transform manufacturing in the future. This was the first workshop of its kind to examine how basic energy science can drive manufacturing forward and innovate new ways to manufacture goods. Five Priority Research Directions were identified that address these science challenges: (1) innovative synthetic approaches to enable scalable assembly of matter, (2) computational methods and theoretical models to transform how manufacturing processes are controlled, (3) new characterization tools that can handle the necessary complexity, scales, and processing speeds to meet manufacturing needs, (4) new science to address opportunities relevant to sustainable and energy efficient manufacturing, and (5) foundational approaches to co-design of materials, process, and products.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Design and performance of AI agents interfacing with an atomic layer deposition tool

In this work, we introduce the design of an atomic layer deposition (ALD) reactor augmented with an AI interface for autonomous materials synthesis. Our modular design encapsulates the particularities of the hardware behind a Python interface that communicates with the ALD control software via transmission control protocol. This interface is compatible with model context protocol interfaces used in agentic frameworks. We have integrated our tool with a simple AI agent that leverages a large language model to transform user-supplied queries into ALD processes that are then run in our reactor. Our approach uses a JavaScript object notation schema to encode ALD processes. Our experimental results show that the AI interface does not impose a significant overhead to our control software, at least within our fastest 10 ms scale. We also carried out a detailed evaluation of the agent performance using leading models in two classes of tasks: basic instruction and process discovery tasks, where the agent is presented with a target material and needs to identify the correct ALD process compatible with the reactor configuration. Despite the simplicity of our agent design, we observed that most of the advanced models excelled at the instruction tasks. However, only recent models, such as o1, o3, GPT-5, and Claude Opus 4, performed well in process discovery tasks. We also observed significant variability in the response for the hardest challenges. While the results obtained are promising, we identify areas where AI research could improve the performance of agents for ALD.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Defining a Platform Approach and Market Participation: Data Driven Business Models for Solid State Transformer-Based Synthetic Inertia and Voltage Stability Controls (CRADA Final Report, Project 1, Mod 1)

The primary objective of this project is to determine the incremental value created with the medium voltage solid-state transformer (MV SST) technology to different stakeholders in view of the updated DER grid regulations. This includes studying the benefits of the MV SST technology in a range of use cases for EV and DER penetration including (1) “corridor charging” for EVs and (2) solar plus storage (FERC 2222). The potential customers of this technology include utilities for EV charging, DER installers who must meet utility interconnection requirements, balancing authorities, and DER aggregators. The traditional transformers on the grid could be a limiting factor for the EV-grid integration as the distribution transformers were not designed to handle the dynamic and fluctuating EV charging loads. Thus, the issues such as voltage fluctuations, increased losses and reduced efficiency [1] can negatively impact the grid operation. To address these challenges, transformers with flexibility and adaptability become imperative to meet the evolving energy demands. In this regard, the concept of Medium Voltage Solid-State Transformers.

14 SOLAR ENERGY↗
DOE OSTI2024

Temporal sequence transformer to advance long-term streamflow prediction

Accurate streamflow prediction is crucial for understanding climate change impacts on water resources and for effective management of extreme hydrological events. While Long Short-Term Memory (LSTM) networks have been the dominant data-driven approach for streamflow forecasting, recent advancements in transformer architectures for time series tasks have shown promise in outperforming traditional LSTM models. This study introduces a transformer-based model that integrates historical streamflow data with climatic variables to enhance streamflow prediction accuracy. We evaluated our transformer model against a benchmark LSTM across five diverse basins in the United States. Results demonstrate that the transformer architecture consistently outperforms the LSTM model across all evaluation metrics, highlighting its potential as a more effective tool for hydrological forecasting. This research contributes to the ongoing development of advanced AI techniques for improved water resource management and climate change adaptation strategies.

Singh, Ruhaan [Farragut High School]↗
DOE OSTI2020

A 150-kW 99% Efficient All-Silicon-Carbide Triple-Active-Bridge Converter for Solar-Plus-Storage Systems

Solar-plus-storage systems could effectively mitigate the uncertainties of the photovoltaic (PV) generation and improve system reliability by adding an integrated battery energy storage system. As a three-port bidirectional isolated dc–dc converter with soft-switching capability, the triple-active-bridge (TAB) converter inherently matches the requirements of the solar-plus-storage system. However, challenges still remain in the TAB converter design to further improve system efficiency. In this article, the detailed design, implementation, and demonstration for a silicon carbide (SiC) 150-kW TAB converter are presented. Starting from a brief review of the TAB converter, the modulation scheme, power characteristics, and soft-switching region are analyzed. Then, the detailed design of the H-bridge converter building block is given. Here, to improve the system efficiency, a comprehensive characterization of the SiC gate driver with various external gate resistances is performed to address tradeoffs between switching loss and voltage overshoot during transients, as well as the thermal performance of the H-bridge building block. In addition, the design and characterization of the 20-kHz three-port transformer are also given. Comprehensive experimental studies are conducted on a full-power prototype to verify the proposed design. With a measured 99.1% peak efficiency, the proposed TAB converter can fulfill the requirements for solar-plus-storage applications.

14 SOLAR ENERGY↗
DOE OSTI2023

The Kimberlina synthetic multiphysics dataset for CO 2 monitoring investigations

Abstract We present a synthetic multi‐scale, multi‐physics dataset constructed from the Kimberlina 1.2 CO 2 reservoir model based on a potential CO 2 storage site in the Southern San Joaquin Basin of California. Among 300 models, one selected reservoir‐simulation scenario produces hydrologic‐state models at the onset and after 20 years of CO 2 injection. Subsequently, these models were transformed into geophysical properties, including P‐ and S‐wave seismic velocities, saturated density where the saturating fluid can be a combination of brine and supercritical CO 2 , and electrical resistivity using established empirical petrophysical relationships. From these 3D distributions of geophysical properties, we have generated synthetic time‐lapse seismic, gravity and electromagnetic responses with acquisition geometries that mimic realistic monitoring surveys and are achievable in actual field situations. We have also created a series of synthetic well logs of CO 2 saturation, acoustic velocity, density and induction resistivity in the injection well and three monitoring wells. These were constructed by combining the low‐frequency trend of the geophysical models with the high‐frequency variations of actual well logs collected at the potential storage site. In addition, to better calibrate our datasets, measurements of permeability and pore connectivity have been made on cores of Vedder Sandstone, which forms the primary reservoir unit. These measurements provide the range of scales in the otherwise synthetic dataset to be as close to a real‐world situation as possible. This dataset consisting of the reservoir models, geophysical models, simulated time‐lapse geophysical responses and well logs forms a multi‐scale, multi‐physics testbed for designing and testing geophysical CO 2 monitoring systems as well as for imaging and characterization algorithms. The suite of numerical models and data have been made publicly available for downloading on the National Energy Technology Laboratory's (NETL) Energy Data Exchange (EDX) website.

58 GEOSCIENCES↗
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 OSTI2020

Land Use in Computable General Equilibrium Models

Constant Elasticity of Transformation (CET) functions are widely used to allocate land across uses in Computable General Equilibrium (CGE) models. These models fail to maintain area of land in balance. Several ways have been used or offered to fix this problem. This paper first examines the extent to which the CET approach may generate imbalances in area of land and identifies determinants of such imbalances. It then evaluates the merits, properties, and welfare impacts of the available approaches that restore area of land in balance. We show that heterogeneity in land prices (land rents) is the main source of imbalance in area of land, not the curvature of the CET function. Furthermore, we show that the available approaches that restore area of land in balance either introduce ad hoc adjustments in land allocation or undermine the conventional welfare assessments of the CET results and ignore the opportunity costs of land transformation. The CGE models which applied stochastic productivity distribution functions to allocate land among uses maintain area of land in balance, but they suffer from important limitations and ignore costs of land transformation.

Taheripour, Farzad↗
DOE OSTI2026

Theory Guided Fine‐Tune of Strain Effects in Pt Ternary Alloy via Rare Earth Templating: Achieving High Performance PEMFCs Catalysts

The sluggish kinetics and insufficient durability of platinum-based catalysts remain crucial barriers limiting proton-exchange-membrane fuel cells (PEMFCs) deployment. Here, we report a theory-guided synthesis combined with rare-earth templating to realize a previously inaccessible Pt 5 Co-like phase with tailored atomic-scale strain. Guided by density functional theory (DFT) calculations, we identified that a Pt 5 Co-like sublayer can induce a unique mild compressive strain (−1.24%) to the Pt(111) shell and an optimal *OH binding energy shift (ΔE ≈ 0.11 eV). This shift positions the alloy catalyst near the apex of the oxygen reduction reaction activity volcano. This prediction guided the synthesis of ternary alloy Pt 5 (Ce)Co@Pt multilayer nanoparticles, featuring a Ce-stabilized core, a Pt 5 Co-like sublayer, and a Pt-rich shell. This catalyst demonstrates both exceptionally high activity and durability, achieving a mass activity of 2.6 A∙mg Pt −1 in rotating disk electrode testing. In fuel cell membrane electrode assembly tests, Pt 5 (Ce)Co@Pt achieves a current density of 1.9 A∙cm −2 at 0.7 V under heavy-duty vehicle conditions. Remarkably, it maintains 1.2 A∙cm −2 after 1 80 000 AST cycles, doubling the U.S. DOE 2025 target. This work demonstrates a rational design strategy that DFT-guided strain engineering integrates with rare-earth templating to advance Pt-based catalysts for fuel cell applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Recommendations for developing, documenting, and distributing data products derived from NEON data

The National Ecological Observatory Network (NEON) provides over 180 distinct data products from 81 sites (47 terrestrial and 34 freshwater aquatic sites) within the United States and Puerto Rico. These data products include both field and remote sensing data collected using standardized protocols and sampling schema, with centralized quality assurance and quality control (QA/QC) provided by NEON staff. Such breadth of data creates opportunities for the research community to extend basic and applied research while also extending the impact and reach of NEON data through the creation of derived data products—higher level data products derived by the user community from NEON data. Derived data products are curated, documented, reproducibly-generated datasets created by applying various processing steps to one or more lower level data products—including interpolation, extrapolation, integration, statistical analysis, modeling, or transformations. Derived data products directly benefit the research community and increase the impact of NEON data by broadening the size and diversity of the user base, decreasing the time and effort needed for working with NEON data, providing primary research foci through the development via the derivation process, and helping users address multidisciplinary questions. Creating derived data products also promotes personal career advancement to those involved through publications, citations, and future grant proposals. However, the creation of derived data products is a nontrivial task. Here we provide an overview of the process of creating derived data products while outlining the advantages, challenges, and major considerations.

54 ENVIRONMENTAL SCIENCES↗