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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 127 records · Page 7

Unified Modeling Architecture for Load Management in Extreme Heat: The New York City Case

Integration of renewable resources to meet growing energy demand is becoming a global priority under decarbonization mandates. This study contributes to ongoing efforts on this key subject by assessing the feasibility of using coastal-urban renewable energy resources, namely, offshore wind and rooftop photovoltaic systems, to meet electricity demand of New York City during the intense recent heat wave period of June 2025. A unified modeling framework, based on the urbanized weather research and forecasting model, is used to simulate climate, renewable resources, and energy demand variables. Findings show significant energy load mismatch of approximately 1150 GWh over the month, between the demand and the combined renewable generation outcome. Three storage integration scenarios are analyzed to mitigate the deficits, reducing said deficits by a minimum of approximately 9% over the duration of the month. This study provides a transferable modeling framework tool for evaluating renewable integration in dense urban environments that can be used by grid operators to support grid resilience during extreme heat events.

54 ENVIRONMENTAL SCIENCES↗

Progress Towards Accelerating the Unified Model on Hybrid Multi-Core Systems

The cloud microphysics scheme, CASIM, and the radiation scheme, SOCRATES, are two computationally intensive parts within the Met Office's Unified Model (UM). This study enables CASIM and SOCRATES to use accelerated multi-core systems for optimal computational performance of the UM. Using profiling to guide our efforts, we refactored the code for optimal threading and kernel arrangement and implemented OpenACC directives manually or through the CLAW source-to-source translator. Initial porting results achieved 10.02x and 9.25x speedup in CASIM and SOCRATES respectively on 1 GPU compared with 1 CPU core. A granular performance analysis of the strategy and bottlenecks are discussed. These improvements will enable UM to run on heterogeneous computers and a path forward for further improvements is provided.

Zhang, Wei↗

Unified Communication Optimization Strategies for Sparse Triangular Solver on CPU and GPU Clusters

This paper presents a unified communication optimization framework for sparse triangular solve (SpTRSV) algorithms on CPU and GPU clusters. The framework builds upon a 3D communication-avoiding (CA) layout of Px × Py × Pz processes that divides a sparse matrix into Pz submatrices, each handled by a Px × Py 2D grid with block-cyclic distribution. We propose three communication optimization strategies: First, a new 3D SpTRSV algorithm is developed, which trades the inter-grid communication and synchronization with replicated computation. This design requires only one inter-grid synchronization, and the inter-grid communication is efficiently implemented with sparse allreduce operations. Second, broadcast and reduction communication trees are used to reduce message latency of the intra-grid 2D communication on CPU clusters. Finally, we leverage GPU-initiated one-sided communication to implement the communication trees on GPU clusters. With these nested inter- and intra-grid communication optimization strategies, the proposed 3D SpTRSV algorithm can attain up to 3.45x speedups compared to the baseline 3D SpTRSV algorithm using up to 2048 Cori Haswell CPU cores. In addition, the proposed GPU 3D SpTRSV algorithm can achieve up to 6.5x speedups compared to the proposed CPU 3D SpTRSV algorithm with Pz up to 64. Finally it is remarkable that the proposed GPU 3D SpTRSV can scale to 256 GPUs using the Perlmutter system while the existing 2D SpTRSV algorithm can only scale up to 4 GPUs.

Sao, Piyush↗

Direct Demonstration of Unified Brønsted-Evans-Polanyi Relationships for Proton-Coupled Electron Transfer Reactions on Transition Metal Surfaces

Brønsted-Evans-Polanyi (BEP) relationships, which relate elementary reaction barriers to reaction thermodynamics, have long been discussed in electrochemical science, but demonstration of their existence in heterogeneous electrocatalysis, across many different catalyst surfaces and voltages, is lacking. In this contribution, the BEP model is demonstrated to describe both multiple catalyst surfaces and variable voltages in electrochemical environments. For proton-coupled electron transfer (PCET) to surface nitrogen (N*) and nitric oxide (NO*), reaction energies and activation barriers are calculated using Density Functional Theory (DFT) on a parallel plate capacitor model at three different potentials and for nine different transition metal surfaces. Linear BEP relations that describe all potentials and catalyst surfaces are obtained for these elementary reactions, and the slopes of the correlations are shown to be directly related to the fractional coordinate of the transition states (FCTS) of the reactions. The results, which are explained in terms of Marcus Theory, prove a direct equivalence between unified BEP coefficients, describing both variable catalyst surfaces and voltages, and electrochemical symmetry factors and provide a straightforward means of estimating this quantify for PCET reactions on transition metal surfaces. The resulting relationships, in turn, could lead to predictions of electrocatalytic reactivity trends of enhanced accuracy and efficiency.

Electrochemistry↗

A Unified Interpretation of Variability in Precipitation Isotope Ratios

Abstract Several mechanisms have been proposed to explain why the isotope ratios of precipitation vary in space and time and why they correlate with other climate variables like temperature and precipitation. Here, we argue that this behavior is best understood through the lens of radiative transfer, which treats the depletion of atmospheric vapor transport by precipitation as analogous to the attenuation of light by absorption or scattering. Building on earlier work by Siler et al., we introduce a simple model that uses the equations of radiative transfer to approximate the two-dimensional pattern of the oxygen isotope composition of precipitation ( δ p ) from monthly mean hydrologic variables. The model accurately simulates the spatial and seasonal variability in δ p within a state-of-the-art climate model and permits a simple decomposition of δ p variability into contributions from gradients in evaporation and the length scale of vapor transport. Outside the tropics, δ p is mostly controlled by gradients in evaporation, whose dependence on temperature explains the positive correlation between δ p and temperature (i.e., the temperature effect). At low latitudes, δ p is mostly controlled by gradients in the transport length scale, whose inverse relationship with precipitation explains the negative correlation between δ p and precipitation (i.e., the amount effect). This suggests that the temperature and amount effects are both mostly explained by the variability in upstream rainout, but they reflect distinct mechanisms governing rainout at different latitudes. Significance Statement The isotopic composition of precipitation has long been used to make inferences about past climates based on its observed relationship with precipitation in the tropics and with temperature at higher latitudes. These relationships—known as the “amount effect” and “temperature effect,” respectively—have been attributed to many different mechanisms, most of which are thought to operate at either high or low latitudes but not both. Here, we present a unified framework for interpreting the isotope variability that can explain the latitude dependence of the temperature and amount effects despite making no distinction between high and low latitudes. Although our results are generally consistent with certain interpretations of the amount effect, they suggest that the temperature effect is widely misunderstood.

54 ENVIRONMENTAL SCIENCES↗

Unified Wind-Wave Growth and Spectrum Functions for All Water Depths: Field Observations and Model Results

Abstract Wind-wave development is governed by the fetch- or duration-limited growth principle that is expressed as a pair of similarity functions relating the dimensionless elevation variance (wave energy) and spectral peak frequency to fetch or duration. Combining the pair of similarity functions, the fetch or duration variable can be removed to form a dimensionless function of elevation variance and spectral peak frequency, which is interpreted as the wave energy evolution with wave age. The relationship is initially developed for quasi-neural stability and quasi-steady wind forcing conditions. Further analyses show that the same fetch, duration, and wave-age similarity functions are applicable to unsteady wind forcing conditions, including rapidly accelerating and decelerating mountain gap wind episodes and tropical cyclone (TC) wind fields. Here it is shown that with the dimensionless frequency converted to dimensionless wavenumber using the surface wave dispersion relationship, the same similarity function is applicable in all water depths. Field data collected in shallow to deep waters and mild to TC wind conditions and synthetic data generated by spectrum model computations are assembled to illustrate the applicability. For the simulation work, the finite-depth wind-wave spectrum model and its shoaling function are formulated for variable spectral slopes. Given wind speed, wave age, and water depth, the measured and spectrum-computed significant wave heights and the associated growth parameters are in good agreement in forcing conditions from mild to TC winds and in all depths from deep ocean to shallow lake. Significance Statement This paper presents a growth function and spectrum model to describe wind-wave development in all water depths. Their applicability covers a wide range of wind forcing conditions including steady, accelerating, decelerating, and tropical cyclone events. Support for the unified spectrum model and growth function is presented with field observations and numerical computations.

Hwang, Paul A.↗

When does global attention help: a unified empirical study on atomistic graph learning

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable the modeling of complex physics. While most recent GNNs combine more traditional message passing neural networks (MPNNs) layers to model short-range interactions with more advanced graph transformers (GTs) with global attention mechanisms to model long-range interactions, it is still unclear when global attention mechanisms provide real benefits over well-tuned MPNN layers due to inconsistent implementations, features, or hyperparameter tuning. We introduce the first unified, reproducible benchmarking framework–built on HydraGNN–that enables seamless switching among four controlled model classes: MPNN, MPNN with chemistry/topology encoders, GPS-style hybrids of MPNN with global attention, and fully fused localglobal models with encoders. Using seven diverse open-source datasets for benchmarking across regression and classification tasks, we systematically isolate the contributions of message passing, global attention, and encoder-based feature augmentation. Our study shows that encoder-augmented MPNNs form a robust baseline, while fused localglobal models yield the clearest benefits for properties governed by long-range interaction effects. We further quantify the accuracycompute trade-offs of attention, reporting its overhead in memory. Together, these results establish the first controlled evaluation of global attention in atomistic graph learning and provide a reproducible testbed for future model development.

Equivariant graph neural networks↗

A unified framework of stabilized finite element method for solving the Boltzmann transport equation

This paper presents a unified framework of stabilized finite element method for solving the Boltzmann transport equation. Unlike the traditional Petrov-Galerkin finite element method which modifies the test function to construct the stabilization term, we derive the stabilization methods from the standard Galerkin weak form with Sub-grid scale model. The basic idea of this method is to decompose the unknowns into its numerical solution and residual, with an approximation for the residual and embeds it in the Galerkin weak form to yield a stabilized variational formula. Different approximations of the residual lead to different stabilization methods, all the frequently used stabilized methods, including the Streamline Upwinding Petrov-Galerkin (SUPG) method, Galerkin/Least-Square (GLS) method, and Algebraic Sub-Grid Scale (ASGS) method can be obtained from this framework. The similarities and differences of the different approximations are compared in this paper. The numerical results show that the behaviors of the different methods area similar with the same stabilization parameter, and all these stabilized techniques can obtain a correct and stable solution. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Unified differentiable digital twin for the IOTA/FAST facility

As the design complexity of modern accelerators grows, there is more interest in using advanced simulations that have fast execution time or produce insights about accelerator state. One notable example of additional information are gradients of physical observables with respect to design parameters produced by differentiable simulations. The IOTA/FAST facility has recently begun a program to implement and experimentally validate a unified start-to-end differentiable digital twin to serve as a virtual accelerator test stand, allowing for rapid prototyping of new software and experiments with minimal beam time costs. In this contribution we will discuss our plans and progress. Specifically, we will cover the selection and benchmarking of both physics and ML codes, the development of generic interfaces between device models and surrogate or physics-based sections, and the export of the parameters through either a deterministic event loop or a fully asynchronous EPICS soft input/output controller. We will also discuss challenges in model calibration and uncertainty quantification, as well as future plans to support larger proton accelerators like PIPII and Booster.

Kuklev, Nikita [Fermilab]↗

UNITY: Unified Memory and Storage Space

UNITY is a 36-month project focused on providing design and evaluate a new distributed storage paradigm that unifies the traditionally distinct application views of memory- and file-based data storage into a single scalable and resilient environment. The project is a collaboration among Oak Ridge National Laboratory (ORNL, Lead institution), Los Alamos National Labs (LANL), and Georgia Tech (GT). The main contributions of the GT team have been around development of low level systems software for best leveraging the capabilities of new types of persistent memory technologies, and for development of methods for intelligent data management across memory/storage substrates with heterogeneous components. GT contributed the Phoenix library for optimized checkpoint/restart for HPC I/O for systems with non-volatile memory (NVM), the NVStream library for NVM-specialized streaming I/O for HPC workflows, the CoMerge, Mnemo and Kleio solutions for intelligent data management on NVM-based systems. These contributions result in significant improvements in both application performance and system efficiency.

97 MATHEMATICS AND COMPUTING↗

Unified Software Architecture for Advanced Materials and Manufacturing Technologies Data Management and Processing: FY 2023 Multidimensional Data Correlation Platform

This report details the various digital manufacturing activities ongoing at ORNL as part of the Advanced Materials and Manufacturing Technologies (AMMT) program. The AMMT program is exploring a data-driven approach to demonstrate the use of AM for the fabrication of components for nuclear applications, with the goal of providing a greater understanding of manufacturing quality outcomes that would pave the way toward the development of standards for certification and qualification. The objective of this work package is to establish a digital manufacturing discipline common to all participants of the AMMT program to improve the performance, reliability, and lifetime of nuclear components. As part of this effort, we will develop a unified software architecture for AMMT data management and processing, deploy the digital platform across AMMT participants’ facilities, and generate pedigreed datasets in a common format across multiple labs and facilities. To this end, the MDDC work package has focused on three activities during FY23. First, the MDF Digital Tool was overhauled to better serve the needs of the AMMT program. Next, multiple laser powder bed fusion (L-PBF) systems at the MDF were upgraded to a common sensor package for collecting comparable in situ data across machines. Finally, various improvements relevant to the AMMT program were implemented in the ORNL-developed software tool, Peregrine. This report marks the completion of FY23 milestone M3CR-22OR0403051: Report Describing the Architecture of the Digital Platform to Support AMMT Activities.

36 MATERIALS SCIENCE↗

POTATO: A Unified Assessment System for HL-LHC Outer Tracker Module Productions

The CMS detector s silicon tracker will be replaced in preparation for the upcoming High-Luminosity LHC (HL LHC) upgrade. The inner tracker will include a new pixel detector while the outer tracker (OT) will feature 5,592 pixel strip (PS) and 7,608 strip strip (2S) sensor modules with production distributed across 7 sites worldwide, requiring standardized grading and testing. One testing apparatus the burn-in box replicates the temperature cycling conditions that successful modules must withstand. The Phase-II Outer Tracker Analyzer of Test Outputs (POTATO) standardizes module evaluation and grading among testing sites. Given burn-in box test output, POTATO analyzes the results and assigns a letter grade to a module and its sub-components. POTATO's grading process must adapt to evolving standards for module evaluation; hence, we detail work on POTATO's database and grading functionality that will facilitate the unified assessment of Phase-II OT module assembly and testing worldwide. Once completed, POTATO will allow technicians to interact with a database of all graded modules and efficiently assess the global module assembly effort.

Clark, Olivia J. [U. Tennessee, Knoxville]↗

UNIFI 1-MW Multi-Vendor Grid-Forming Inverter Test Updates

This presentation gives an update on UNIFI 1MW multi-vendor GFM inverter testing. The 1MW demo enters the last stage of the test, which is the integration test. And the main objectives of the integration tests include: 1) explore the interoperability of dispatching a future grid with energy mix (GFM inverters, GFL inverters and synchronous machine). The presentation highlights one example test, ROCOF, and summarizes all the key learning.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Search for HH → bbτ⁺τ⁻ Using Run 3 Scouting Data Analyze b-tagging and tau-tagging Performance with Unified Particle Transformer

B-tagging and tau-tagging performances play an important role in the search for the rare event HH → bbτ⁺τ⁻. A transformer-based neural network, Unified Particle Transformer, is applied for both tagging tasks, and Run 3 proton–proton collision scouting data at center-of-mass energy of 13.6 TeV is used. The scouting data stream accepts events at a much higher rate compared to traditional triggers, but stores only the objects reconstructed in the trigger, no low-level detector information. Therefore, existing taggers trained for the offline event reconstruction cannot be used. Analysis of the SoftMax plots, ROC/AUC curves, confusion matrix, accuracy and losses are used to evaluate model performance. Specifically, the tagging efficiency of the signal and misidentification probability across multiple background processes are compared for varying working points. Different training samples with distinct distributions of jet flavors are utilized and related model performances are analyzed. Interpretability methods, such as Integrated Gradients, may further be applied to study the input features’ influence on the model’s decisions, providing insights into potential improvements.

Chen, Blair [Purdue U., West Lafayette; Fermilab]↗

A Unified User-Friendly Instrument Control and Data Acquisition System for the ORNL SANS Instrument Suite

In an effort to upgrade and provide a unified and improved instrument control and data acquisition system for the Oak Ridge National Laboratory (ORNL) small-angle neutron scattering (SANS) instrument suite—biological small-angle neutron scattering instrument (Bio-SANS), the extended q-range small-angle neutron scattering diffractometer (EQ-SANS), the general-purpose small-angle neutron scattering diffractometer (GP-SANS)—beamline scientists and developers teamed up and worked closely together to design and develop a new system. We began with an in-depth analysis of user needs and requirements, covering all perspectives of control and data acquisition based on previous usage data and user feedback. Our design and implementation were guided by the principles from the latest user experience and design research and based on effective practices from our previous projects. In this article, we share details of our design process as well as prominent features of the new instrument control and data acquisition system. The new system provides a sophisticated Q-Range Planner to help scientists and users plan and execute instrument configurations easily and efficiently. The system also provides different user operation interfaces, such as wizard-type tool Panel Scan, a Scripting Tool based on Python Language, and Table Scan, all of which are tailored to different user needs. The new system further captures all the metadata to enable post-experiment data reduction and possibly automatic reduction and provides users with enhanced live displays and additional feedback at the run time. We hope our results will serve as a good example for developing a user-friendly instrument control and data acquisition system at large user facilities.

47 OTHER INSTRUMENTATION↗

Development of a Unified Taxonomy for HVAC System Faults

Detecting and diagnosing HVAC faults is critical for maintaining building operation performance, reducing energy waste, and ensuring indoor comfort. An increasing deployment of commercial fault detection and diagnostics (FDD) software tools in commercial buildings in the past decade has significantly increased buildings’ operational reliability and reduced energy consumption. A massive amount of data has been generated by the FDD software tools. However, efficiently utilizing FDD data for ‘big data’ analytics, algorithm improvement, and other data-driven applications is challenging because the format and naming conventions of those data are very customized, unstructured, and hard to interpret. This paper presents the development of a unified taxonomy for HVAC faults. A taxonomy is an orderly classification of HVAC faults according to their characteristics and causal relations. The taxonomy includes fault categorization, physical hierarchy, fault library, relation model, and naming/tagging scheme. The taxonomy employs both a physical hierarchy of HVAC equipment and a cause-effect relationship model to reveal the root causes of faults in HVAC systems. A structured and standardized vocabulary library is developed to increase data representability and interpretability. The developed fault taxonomy can be used for HVAC system ‘big data’ analytics such as HVAC system fault prevalence analysis or the development of an HVAC FDD software standard. A common type of HVAC equipment-packaged rooftop unit (RTU) is used as an example to demonstrate the application of the developed fault taxonomy. Two RTU FDD software tools are used to show that after mapping FDD data according to the taxonomy, the meta-analysis of the multiple FDD reports is possible and efficient.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A Unified Beam-Dynamics and Hardware Design Framework for Hybrid Nonlinear-Kicker Injection in NSLS-II

Nonlinear kickers (NLKs) enable off-axis injection in ultralow-emittance storage rings by providing a strong kick to the injected beam while remaining nearly transparent to the stored beam. In hybrid schemes, a conventional four-kicker bump defines the injected trajectory, and the NLK reduces the first-turn action under constrained beam offset and optics conditions. Effective operation additionally requires stable and reproducible first-turn injection trajectories. We develop a compact action–angle framework that expresses NLK dynamics in terms of Courant–Snyder invariants and yields an analytical bound on achievable action reduction. This formulation provides direct design rules for NLK placement, phase advance, injected-beam offset, and kicker field profile. Within this framework, we identify the 8-wire NLK as a practical baseline and extend its design by relaxing the square-geometry constraint, enabling inward shifting of the off-axis field peak while preserving on-axis field and gradient cancellation. Application to the NSLS-II lattice shows how aperture, pulsed-power, and mechanical constraints combine to determine a coupled design solution. Multi-turn tracking confirms that candidate NLK locations maintain sufficient stay-clear (aperture-clearance) margin, while the optimized wire geometry reduces the required current and Lorentz force load. The results establish a unified approach for NLK-assisted injection design and provide a practical pathway for upgrades in diffraction-limited storage rings.

36 MATERIALS SCIENCE↗

On a Unified Core Characterization Methodology to Support the Systematic Assessment of Rare Earth Elements and Critical Minerals Bearing Unconventional Carbon Ores and Sedimentary Strata

A significant gap exists in our understanding and ability to predict the spatial occurrence and extent of rare earth elements (REE) and certain critical minerals (CM) in sedimentary strata. This is largely due to a lack of existing, systematic, and well-distributed REE and CM samples and analyses in United States sedimentary basins. In addition, the type of sampling and characterization performed to date has generally lacked the resolution and approach required to constrain geologic and geographic heterogeneities typical of subsurface, mineral resources. Here, we describe a robust and systematic method for collecting core scale characterization data that can be applied to studies on the contextual and spatial attributes, the geologic history, and lithostratigraphy of sedimentary basins. The methods were developed using drilled cores from coal bearing sedimentary strata in the Powder River Basin, Wyoming (PRB). The goal of this effort is to create a unified core characterization methodology to guide systematic collection of key data to achieve a foundation of spatially and geologically constrained REEs and CMs. This guidance covers a range of measurement types and methods that are each useful either individually or in combination to support characterization and delineation of REE and CM occurrences. The methods herein, whether used in part or in full, establish a framework to guide consistent acquisition of geological, geochemical, and geospatial datasets that are key to assessing and validating REE and CM occurrences from geologic sources to support future exploration, assessment, and techno-economic related models and analyses.

54 ENVIRONMENTAL SCIENCES↗