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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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At least 271 records · Page 15

Using a Simple Water Balance Framework to Quantify the Impact of Soil Moisture Initialization on Subseasonal Evapotranspiration and Air Temperature Forecasts

Past studies have shown that accurate soil moisture initialization can contribute significant skill to near-surface air temperature (T2M) forecasts at subseasonal leads. The mechanisms by which soil moisture contributes such skill are examined here with a simple water balance-based model that captures the essence of soil moisture behavior in a state-of-the-art subseasonal-to-seasonal (S2S) forecasting system. The simple model successfully transforms initial soil moisture contents into average “forecasted” ET values at 16-30 day lead that agree well, during summer, with the values forecasted by the full NASA GEOS S2S system, indicating that soil moisture initialization dominates over forecasted meteorology in determining ET fluxes at subseasonal leads. When the simple model’s ET anomalies are interpreted in terms of T2M anomalies, a similar conclusion is reached for T2M: soil moisture initialization explains much (about 50% in the eastern half of the continental US) of the T2M anomalies produced by the full GEOS S2S system at 16-30 day lead, and the T2M forecasts produced by the simple model capture about half of the skill attained by the full system. The simple model’s framework is particularly conducive to an analysis of uncertainty in forecasts. Drier soils are generally found to induce larger uncertainty in ET (and thus T2M) forecasts, a result linked to the functional form relating ET to soil moisture in the simple model and verified by an analysis of the ensemble spreads within the forecasts produced by the full GEOS S2S system

Randal D Koster↗

Model compilation: An approach to automated model derivation

An approach is introduced to automated model derivation for knowledge based systems. The approach, model compilation, involves procedurally generating the set of domain models used by a knowledge based system. With an implemented example, how this approach can be used to derive models of different precision and abstraction is illustrated, and models are tailored to different tasks, from a given set of base domain models. In particular, two implemented model compilers are described, each of which takes as input a base model that describes the structure and behavior of a simple electromechanical device, the Reaction Wheel Assembly of NASA's Hubble Space Telescope. The compilers transform this relatively general base model into simple task specific models for troubleshooting and redesign, respectively, by applying a sequence of model transformations. Each transformation in this sequence produces an increasingly more specialized model. The compilation approach lessens the burden of updating and maintaining consistency among models by enabling their automatic regeneration.

Keller, Richard M.↗

Uncertainty Modeling for Robustness Analysis of Control Upset Prevention and Recovery Systems

Formal robustness analysis of aircraft control upset prevention and recovery systems could play an important role in their validation and ultimate certification. Such systems (developed for failure detection, identification, and reconfiguration, as well as upset recovery) need to be evaluated over broad regions of the flight envelope and under extreme flight conditions, and should include various sources of uncertainty. However, formulation of linear fractional transformation (LFT) models for representing system uncertainty can be very difficult for complex parameter-dependent systems. This paper describes a preliminary LFT modeling software tool which uses a matrix-based computational approach that can be directly applied to parametric uncertainty problems involving multivariate matrix polynomial dependencies. Several examples are presented (including an F-16 at an extreme flight condition, a missile model, and a generic example with numerous crossproduct terms), and comparisons are given with other LFT modeling tools that are currently available. The LFT modeling method and preliminary software tool presented in this paper are shown to compare favorably with these methods.

Belcastro, Christine M.↗

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↗

Quantum-Assisted Variational Segmentation for Image-to-Image Wildfire Detection Using Satellite Data

The quantum computing community has been searching for suitable applications to demonstrate the potential of near-term quantum devices. Quantum machine learning is a potential candidate, particularly using models that cannot be efficiently simulated with classical computers [1, 2]. This work focuses on a transition phase of quantum computers where the quantum machine learning model is still simulable classically but projected not to be simulable as the size of the model grows. Ultimately quantum computers may have advantages for high-dimensional real-world problems. Due to the limited number of qubits in current noisy intermediate-scale quantum (NISQ) devices, the direct application of quantum computers in high dimensional data is not feasible. To remedy this problem, an encoder-decoder architecture can be utilized. The encoder model would transform the high-dimensional data into a compact representation, to a level that small quantum computers can be used today (or in the near future), and the decoder would take the quantum processed outputs back to the high-dimensional space. Addressing the two challenges of quantum machine learning, this work investigates a hybrid supervised generative model with a quantum Ising Born machine embedded as the latent distribution. The model contains four main parts (Figure 1.a.): (1) a U-NET architecture responsible for learning segmentation flow, (2) a Prior network responsible for learning an encoded latent distribution of the input data, (3) a Born machine which represents the latent distribution, and (4) a Posterior network in charge of learning the joint encoded latent distribution of inputs and target data. The initial model, proposed by [3], is optimized by (1) maximizing the overlap of the prior and posterior latent distributions, and (2) minimizing the segmentation loss. The proposed model is designed to be investigated in a simulation environment applied to the real-world application of wildfire segmentation. Specifically, the model is designed to solve the patchy wildfire segmentations of Moderate Resolution Imaging Spectroradiometer (MODIS) by taking the MODIS observations and using Visible Infrared Imaging Radiometer Suite’s (VIIRS) consistent wildfire product as the target. The model solves patchy wildfire segmentations and provides insight into the epistemic errors sourced from model variation. The model utilizes the Born machine as a QUBO solver to represent the latent space as a Bernoulli distribution. The proposed configuration allows the variational segmentation model to leverage the true quantum probabilistic nature and derive a more expressive latent configuration, increasing the model performance in describing wildfire segmentations. The quantum probabilistic information of the Born machine is directly incorporated in the Kullback-Leibler divergence loss in the prior and posterior distributions, forcing the Bernoulli latent distribution to maximize the overlap of input and joint input-target distributions. The proposed model is then trained and compared with a baseline only consisting of direct Bernoulli latent distribution with no Born machine representing the latent space. The models are evaluated based on the segmentation metrics, such as precision, recall, intersect of union, with uncertainty boundaries accounting for the stochastic nature of the model. Our findings show that even in low latent-dimensional space (due to the limit in computational power of the classical quantum simulator), we are able to effectively capture the latent representation and hence the model performs better than the baseline. The findings are a projection for scaling the model into higher dimensional latent space with the Born machine surpassing the baseline performance. Figure 1. Sub-figure (a) demonstrates the architecture for the training phase. The model consists of a Prior and Posterior network that encode inputs and joint input-target data into compact representations, respectively. The Born machine represents the latent distribution, and the U-NET branch learns the segmentation patterns of the data. The stochasticity is introduced to the U-NET through its last layer to create meaningful but stochastic segmentations. Sub-figure (b) represents the inference phase where the model takes the stochastic behavior from the prior network and injects that into the U-NET. Each attempt of inference will generate different but similar segmentations from the same distribution of the wildfire event. REFERENCES [1] Coyle, B., Mills, D., Danos, V., & Kashefi, E. (2020). The Born supremacy: quantum advantage and training of an Ising Born machine. npj Quantum Information, 6(1), 1-11. [2] Liu, J. G., & Wang, L. (2018). Differentiable learning of quantum circuit born machines. Physical Review A, 98(6), 062324. [3] Kohl, S., Romera-Paredes, B., Meyer, C., De Fauw, J., Ledsam, J. R., Maier-Hein, K., ... & Ronneberger, O. (2018). A probabilistic u-net for segmentation of ambiguous images. Advances in neural information processing systems, 31.

quantum machine learning↗

Performance Dependences of Multiplication Layer Thickness for InP/InGaAs Avalanche Photodiodes Based on Time Domain Modeling

InP/InGaAs avalanche photodiodes (APDs) are being widely utilized in optical receivers for modern long haul and high bit-rate optical fiber communication systems. The separate absorption, grading, charge, and multiplication (SAGCM) structure is an important design consideration for APDs with high performance characteristics. Time domain modeling techniques have been previously developed to provide better understanding and optimize design issues by saving time and cost for the APD research and development. In this work, performance dependences on multiplication layer thickness have been investigated by time domain modeling. These performance characteristics include breakdown field and breakdown voltage, multiplication gain, excess noise factor, frequency response and bandwidth etc. The simulations are performed versus various multiplication layer thicknesses with certain fixed values for the areal charge sheet density whereas the values for the other structure and material parameters are kept unchanged. The frequency response is obtained from the impulse response by fast Fourier transformation. The modeling results are presented and discussed, and design considerations, especially for high speed operation at 10 Gbit/s, are further analyzed.

Xiao, Yegao↗

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↗

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↗

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]↗

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↗

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↗

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↗

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↗

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↗

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↗

Leveraging AI for Productive and Trustworthy HPC Software: Challenges and Research Directions

We discuss the challenges and propose research directions for using AI to revolutionize the development of high-performance computing (HPC) software. AI technologies, in particular large language models, have transformed every aspect of software development. For its part, HPC software is recognized as a highly specialized scientific field of its own. We discuss the challenges associated with leveraging state-of-the-art AI technologies to develop such a unique and niche class of software and outline our research directions in the two US Department of Energy–funded projects for advancing HPC Software via AI: Ellora and Durban.

Teranishi, Keita [ORNL] (ORCID:0000000166472690)↗

Multivariate prognosis of battery advanced state of health via transformers

De-risking energy storage investments necessary to meet CO 2 reduction targets requires a deep understanding of the connections between battery health, design, and use. The historical definition of the battery state of health (SOH) as the percentage of current versus initial capacity is inadequate for this purpose, motivating an expanded SOH consisting of an interrelated set of descriptors including capacity, energy, ionic and electronic impedances, open-circuit voltages, and microstructure metrics. In this work, we introduce deep transformer networks for the simultaneous prognosis of 28 battery SOH descriptors using two cycling datasets representing six lithium-ion cathode chemistries, multiple electrolyte/anode compositions, and different charge-discharge scenarios. The accuracy of these predictions for battery life (with an unprecedented mean absolute error of 19 cycles in predicting end of life for a lithium-iron-phosphate fast-charging dataset) illustrates the promise of deep learning toward providing enhanced understanding and control of battery health.

25 ENERGY STORAGE↗

Photoluminescent Cu(I) HETPHENs Featuring Bulky Alkyl-Substituted Phenanthrolines

Successful excited-state-enhancing substituent effect strategies applied in homoleptic Cu(I) metal-to-ligand charge transfer (MLCT) chromophores have been adapted to the heteroleptic phenanthroline (HETPHEN) platform, leveraging 2,9-mesityl-1,10-phenanthroline (mesPhen) in conjunction with a series of seven distinct 2,9- and 2,3,4,7,8,9-substituted phenanthrolines. The newly conceived CuHETPHEN complexes feature MLCT lifetimes ranging from 62 to 443 ns, all of which exhibit unprecedented room-temperature photoluminescence and demonstrate quantitative adherence to the energy gap law. TD-DFT calculations successfully modeled the systematic variation in electronic transition intensities, accounting for the experimentally observed UV–vis absorption bands across the entire series of molecules while providing detailed structural explanations for the variations in spectral profiles. These heteroleptic Cu(I) diimine chromophores exhibit thermally activated delayed fluorescence (TADF), with delayed fluorescence occurring between closely spaced 1 MLCT and 3 MLCT excited manifolds, having energetic separations of ΔE = 713–1009 cm –1 , as demonstrated here for the first time. Nanosecond and ultrafast transient absorption spectroscopy verified the MLCT nature of these excited states and extracted the time constants for the initial pseudo-Jahn–Teller distortion and intersystem crossing throughout the entire series of molecules. Lastly, the triplet photosensitization properties of these Cu(I) HETPHENs are demonstrated in a number of model photochemical transformations.

Chromophores↗