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RED: A ReRAM-Based Efficient Accelerator for Deconvolutional Computation
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GPU-Accelerated WENO Schemes for the DNS of CompressibleTurbulent Flows on Exascale Computing Platforms
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LibraryX: A Framework for Cross-Library-Call Optimization
Scientific applications utilize performance libraries as a software engineering concept: these libraries encapsulate important and well-understood (mathematical) operations, allow for reuse, and are implemented and tuned by experts. Domain scientists then implement complex algorithms based on these domainspecific libraries. While individual library calls are optimized, larger performance gains across sequences of calls—sometimes spanning multiple libraries—are often unrealized, forcing a trade-off between performance and implementation complexity.To overcome this issue, we propose LibraryX, an approach and a system that allows for cross-library-call optimization even when library calls stem from multiple performance libraries. LibraryX annotates library calls with semantic information and optimizes entire directed acyclic graphs (DAGs) of calls dynamically using the SPIRAL code generation system. We demonstrate its effectiveness across a range of memory bound workloads, achieving significant speedups on Nvidia, AMD, and Intel accelerators compared to code using native libraries without cross-call optimization.
Atomic- and Molecular-Scale Interphase Engineering for High-Performance Solid-State Batteries
Solid-state batteries (SSBs) promise a decisive advance beyond conventional Li-ion systems, yet their development remains constrained by persistent solid–solid interfacial instabilities that degrade performance and durability. Interfaces between solid electrolytes and both cathodes and Li metal often exhibit poor wettability, limited physical contact, and high charge–transfer resistance, leading to chemical decomposition, mechanical failure, and impedance growth. Overcoming these limitations requires interphase engineering with atomic-scale precision—capabilities that conventional coating methods cannot reliably deliver. Atomic layer deposition (ALD) and molecular layer deposition (MLD) uniquely meet this need by enabling ultrathin, conformal, and composition-tunable films that stabilize reactive surfaces, suppress parasitic reactions, and regulate Li-metal morphology. Importantly, this Perspective highlights ALD/MLD systems that have already demonstrated effectiveness in liquid-electrolyte cells and discusses how these validated strategies can be deliberately translated to solid-state architectures. By grounding future directions in experimentally proven concepts rather than speculative hypotheses, we outline how atomic- and molecular-scale design principles can accelerate the development of robust, high-performance SSB technologies.
Electrochemical Control of the Ultrafast Lattice Response of a Layered Semimetal
The unique layer-stacking in two-dimensional (2D) van der Waals materials facilitates the formation of nearly degenerate phases of matter and opens novel routes for the design of low-power, reconfigurable functional materials. Electrochemical ion intercalation between stacked layers offers a promising approach to stabilize bulk metastable phases and to explore the effects of extreme carrier doping and strain. However, in situ characterization methods to study the structural evolution and dynamical functional properties of these intercalated materials remains limited. Here a novel experimental platform is presented capable of simultaneously performing electrochemical lithium-ion intercalation and multimodal ultrafast characterization of the lattice using both electron diffraction and nonlinear optical techniques. Using the layered semimetal WTe 2 as a model system, the interlayer shear phonon mode that modulates stacking between 2Dlayers is probed, showing that small amounts of lithiation enhance the amplitude and lifetime of the phonon, contrary to expectations. This results from the dynamically fluctuating and anharmonic structure between nearly degenerate phases at room temperature, which can be stabilized by electronic carriers accompanying the inserted lithium ions. At high lithiation, the T d ’ structure emerges and quenches the phonon response. This work defines new approaches for using electrochemistry to engineer the dynamic structure of 2D materials.
Uncertainty Quantification of Machine Learning Predicted Creep Property of Alumina-Forming Austenitic Alloys
The development of machine learning (ML) approaches in materials science offers the opportunity to exploit existing engineering and developmental alloy datasets, such as Oak Ridge National Laboratory (ORNL)’s consistently measured creep-rupture dataset for alumina-forming austenitic (AFA) alloys, to accelerate their further development. As a first step toward achieving ML insights for improved alloy design, the potential sources of uncertainty and their impacts on ML output are examined. It is observed that the selection of algorithms and features as well as data sampling significantly affects the performance of ML models, either positively or negatively. Further, the performance of various ML models in predicting the creep properties of AFA alloys is compared, with further evaluation by assessment of a small set of new developmental AFA alloys that were not part of the training dataset. The present study demonstrates that uncertainty quantification (UQ) is essential in materials science for evaluating the performance of ML algorithms with specifically selected feature sets and obtaining a comprehensive understanding of their limitations and the resultant capability of effective prediction in complex materials systems.
Towards the design of nature-inspired materials: Impact of complex pore morphologies via higher-order homogenization
Even though the development of novel materials that mimic nature is widely used in a variety of engineering and scientific fields, the relationship between effective material properties and underlying, often complex pore morphology is still not fully understood. To address this knowledge gap and accelerate the development of novel nature-inspired materials, this paper adopts a higher-order asymptotic homogenization method to numerically investigate the effect of complex micropore morphology on the effective mechanical properties of a porous system. Specifically, we create unique pore morphologies with varying levels of complexity that serve as a more realistic representation of natural materials. Here, we then use the second-order homogenization method to capture the role of pore size, shape, orientation, and distribution on effective properties. By creating different pore morphologies, we systematically studied the relationship between morphology and effective mechanical properties. The results highlight the necessity of higher-order parameters to fully capture the role of realistic pore morphologies on effective mechanical properties and provide a path forward in the design of nature-inspired materials.
Mechanism of the Accelerated Water Formation Reaction under Interfacial Confinement
Subnanoscale spaces at the interface between weakly coupled thin films and their metal supports offer exciting opportunities for studying chemical reactions under confinement. Here, we investigated the kinetics of water formation (from hydrogen and chemisorbed oxygen) in the confined space at the interface between bilayer (BL) silica and a Ru(0001) support, compared to the reaction on the bare Ru(0001) surface. Ambient pressure X-ray photoelectron spectroscopy (AP-XPS) experiments were carried out at different temperatures at elevated pressures of H 2 to follow the reaction kinetics. The apparent activation energy at the BL-silica/Ru(0001) interface was found to be 0.38 eV lower than that on bare Ru(0001), consistent with a recent report by Prieto et al. (Angew. Chem., Int. Ed.2018, 57(28), 8749–8753) carried out at lower H 2 pressures using low-energy electron microscopy. Density functional theory calculations revealed that the rate-limiting step in the direct hydrogenation pathway on the Ru(0001) surface is the first hydrogen addition step (*H + *O ↔ *OH). The confinement at the BL-silica/Ru(0001) interface only marginally affects the energy barrier of the first hydrogen addition. Instead, it activates an alternative disproportionation reaction pathway (*H 2 O + *O ↔ 2*OH). On the bare Ru(0001) surface, the disproportionation pathway can only occur at cryogenic temperatures or under high water vapor pressures. However, the presence of the BL-silica increases the desorption barrier for water molecules at the interface. The increased residence time allows trapped water molecules to react with chemisorbed oxygen to produce two *OH per H 2 O with an activation energy 0.25 eV lower than that of the first hydrogen addition step. Finally, this work reveals the origin of the observed accelerated water formation reaction at the BL-silica/Ru(0001) interface in the low-temperature regime (T < 350 K) and points to a route to engineer chemical reaction pathways by leveraging subnanoscale confined spaces at metal–oxide interfaces.
Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods
We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations. We screened over 160 billion molecules from ZINC15 and GDB-17 chemical databases for structural similarity to known LOHCs and employed a data-driven selection criterion connecting molecular features with dehydrogenation enthalpy. This scoring criterion effectively predicts dehydrogenation enthalpies from SMILES strings, streamlining the LOHC screening process. After rigorous screening and down-selection, we compiled a database of 3000 dehydrogenation reactions for the most promising LOHC candidates, setting the stage for future selection based on kinetics and catalysis. This work demonstrates the significant impact of integrating quantum chemistry and cheminformatics in materials discovery, accelerating the selection process while reducing experimental efforts and time. By proposing new molecules as prospective LOHC candidates, our study provides a valuable resource for researchers and engineers in the development of advanced LOHC systems and showcases a successful approach for high-throughput discovery, contributing to more efficient and sustainable energy storage solutions.
Modeling Offshore Wind Farm Performance in Coastal Low-Level Jets Using Coupled Mesoscale-Microscale Large Eddy Simulations
Accurately predicting wind farm reliability under complex offshore atmospheric conditions remains a key challenge, particularly during noncanonical meteorological events such as coastal low-level jets (LLJs). LLJs, characterized by strong nonmonotonic vertical shear and directional veer, depart significantly from the simplified inflow assumptions embedded in conventional design standards, low-fidelity engineering models, and microscale large eddy simulations of the atmospheric boundary layer. In this work, we use the virtual wind farm framework—an exascale, graphics processing unit–accelerated large eddy simulation platform coupled with high-fidelity aeroservoelastic turbine models and advanced mesoscale-microscale coupling via the ExaWind software stack—to investigate turbine responses under realistic LLJ forcing. Simulations are performed over the U.S. North Atlantic offshore domain with the use of meteorological inputs from New York State Energy Research and Development Authority buoy data, focusing on a representative LLJ case impacting the International Energy Agency 15 MW reference turbine. Our results show that LLJs can cause up to 50% power deficits in downstream turbine rows and significantly amplify low-speed shaft and tower loads through nonlinear coupling between complex inflow characteristics and turbine structural dynamics. Two primary mechanisms drive these load amplifications: (1) unique LLJ inflow features—including veer and vertical/lateral shear—and (2) the downstream evolution of the flow under stable thermal stratification, which suppresses turbulence mixing and alters wake recovery. These mechanisms produce streamwise variations in turbine loading not captured by standard hub height–based metrics or existing design load case (DLC) definitions. This study highlights the critical role of rotor-scale flow gradients in driving fatigue and system-level aeroelastic responses, challenging current DLC and control strategies. We advocate the integration of full-flow field, environment-aware wind inputs into load modeling and control algorithms. By leveraging exascale computing to resolve mesoscale-microscale coupling, this work lays the groundwork for next-generation offshore wind turbine design and operation in meteorologically complex marine environments.
Rayleigh–Taylor Instability With Varying Periods of Zero Acceleration
We present our findings from a numerical investigation of the acceleration-driven Rayleigh–Taylor Instability, modulated by varying periods without an applied acceleration field. It is well known from studies on shock-driven Richtmyer–Meshkov instability that mixing without external forcing grows with a scaling exponent as ≈ t 0.20-0.28 When the Rayleigh–Taylor Instability is subjected to varying periods of “zero” acceleration, the structural changes to the mixing layer remain remarkably small. After the acceleration is re-applied, the mixing layer quickly resumes the profile of development it would have had if there had been no intermission. As a result, this behavior contrasts in particular with the strong sensitivity that is found to other variable acceleration profiles examined previously in the literature.
Complex Systems Research at LANL [Slides]
Mathematics, computer science, and technologies required to extract information, knowledge, and insight from data. Thrust leverages advances in theory, algorithms, and the exponential growth of high–performance computing to accelerate the integrative and predictive capability of the scientific method. Thrust focuses on the integration of LANL capabilities for understanding, prediction, and design of complex, natural and engineered systems.
An ICME Modeling Framework for Metal Matrix Composites Focusing on Ultrahigh Temperature Matrix Material and Tungsten Carbide Reinforcement Particulate (Final CRADA Report)
Ultra High Temperature Metal Matrix Composites (UHT-MMCs) are of interest to the due to their potential defense and aerospace applications. These materials consist of a metal matrix reinforced with a stiff ceramic or cermet. Based on a preliminary literature survey, this project will focused on a pure titanium (Ti) matrix reinforced with tungsten carbide-cobalt (WC-Co). UHT-MMC technology is still at a nascent stage of development and requires extensive experimental work to optimize the structure and resulting material properties of a particular UHT-MMC material system. An accurate and complete high-performance computing (HPC) model of the Ti/WC-Co material system could greatly accelerate the development and deployment Ti/WC-Co materials by connecting processing parameters to material properties. This type of model could then be used in an integrated computational materials engineering approach to optimize the material structure to achieve a targeted level of performance.
Bridging Cloud and Edge Computing at NREL Using CONNECT: Cloud Optimized Networking for Next-Gen Edge Computing Technologies [Slides]
CONNECT is an innovative on-premise hardware and software solution that integrates edge and cloud computing infrastructure at NREL. Built on the AWS Greengrass middleware and leveraging the MQTT protocol, CONNECT enables real-time data streaming from IoT devices and gateways to both cloud and local services, empowering researchers to rapidly capture, analyze, and act upon edge-generated data while leveraging cloud capabilities. The platform addresses research infrastructure challenges by providing a pre-approved platform which is already configured with the correct networking and cybersecurity baselines thus eliminating procurement delays and enabling on-demand availability. CONNECT's hybrid architecture efficiently manages burstable workloads, allowing research teams to dynamically scale computational capacity, handle peak data loads, and reduce operational bottlenecks. Advanced capabilities include built-in GPU support for executing machine learning models which enables low-latency inference at the edge from models trained in the cloud. This architecture supports real-time analytics and filtering, providing a mechanism to allow only transmitting and processing high-value data. Cloud-based configuration management permits engineers to manage on-premise systems remotely, optimizing operational efficiency. By bridging edge and cloud computing, CONNECT provides NREL researchers with a flexible, scalable platform that accelerates scientific discovery while maintaining robust security and performance standards.
Decision Point 3 of Statement of Project Objectives (SOPO) “Recovery Act: Development of ITM Oxygen Technology for Integration with Advanced Industrial Systems”
Air Products is carrying out a scope of work under Phase 5 of the ITM Oxygen Cooperative Agreement to design, build, and operate a ceramic membrane fabrication facility (the -CerFabII) to enable production of membrane modules to supply a conceptual 2000 ton per day (TPD) ITM Oxygen facility (the -ITM Oxygen Development FacilityII), and to perform supporting development tasks in materials development and engineering development toward industrial, carbon capture and sequestration applications. Air Products is executing this project under the American Recovery and Reinvestment Act (ARRA) with the objective to accelerate the adoption of ITM Oxygen technology to help meet the country’s goals for deploying clean power plants. The objective of this Topical Report is to address the requirements of Decision Point 3 (DP3), which pertains to the status of all Tasks within Phase 5 and most notably the project status of the CerFab (Task 30) prior to authorization of funds for equipment purchase and construction of the facility. The intent of the DP3 is to provide the opportunity for DOE-NETL to review the status of these tasks and to make recommendations on forward project direction, including a recommendation to pass into Budget Period 8. In the area of Materials Development, Air Products has specified a high pressure dilatometer system which will enable measurements of material expansion of ITM ceramic compounds at very high oxygen partial pressures consistent with CCS applications. Under Task 28.2, subcontractor Ceramatec has made significant progress since DP2 in materials selection and process development and improvement for advanced architecture module fabrication. Ceramatec has determined a materials specification, and has selected a process for making the material. Ceramatec has further developed and selected the process for applying the membrane to unsintered advanced architecture wafers with a Two Step process. Ceramatec has built submodules meeting leak rate specifications and intact 1-TPD modules compromised of advanced architecture components. Equipment and processes required for implementation of the advanced architecture design in the CerFab have been identified and are included in the Task 30 scope of equipment supply. Under Task 29.0, Air Products has developed conceptual ideas for implementation of ITM Oxygen in a 2000 TPD test unit. These concepts are proposed for scale up of the ITM technology to large scale with reduced commercial risk. Under Task 30, Air Products and Ceramatec have collaborated to re-design the CerFab process with the advanced architecture wafer production process as primary, and laid out the new process in the Tooele building; the required process equipment have been specified. The project team updated the project cost and schedule estimates, including all environmental permit schedules. The team also re-assessed project risk and costs for the commissioning and operating phases of the program. Newly projected costs for the CerFab, for which details are provided here as attachments, indicate a savings of approximately $100,000 relative to the original estimate at the time of Phase 5 contract definitization. However, an assessment of risks associated with the equipment, process, and operations of the CerFab indicate that approximately $2.9 million of costs should be expected to address various issues in the project. In addition, $1.6 million of additional spending is expected relative to the original estimate to operate the facility during Task 30.2. Air Products proposes a plan to re-direct funds from Tasks 28, 29, and 31 to Task 30 as necessary to allow the CerFab to meet the Phase 5 program objectives.
Overview of the Neutron Radiography and Computed Tomography at the Oak Ridge National Laboratory and Applications
The Oak Ridge National Laboratory (ORNL) Neutron Sciences Directorate (NScD) has installed a neutron imaging (NI) beam line at the High Flux Isotope Reactor (HFIR) cold guide hall. The CG-1D beam line produces cold neutrons for a broad range of user research spanning from engineering to material research, additive manufacturing, vehicle technologies, archaeology, biology, and plant physiology. Recent efforts have focused on increasing flux and spatial resolution. A series of selected engineering applications is presented here. Historically and for more than four decades, neutron imaging (NI) facilities have been installed exclusively at continuous (i.e. reactor-based) neutron sources rather than at pulsed sources. This is mainly due to (1) the limited number of accelerator-based facilities and therefore the fierce competition for beam lines with neutron scattering instruments, (2) the limited flux available at accelerator-based neutron sources and finally, (3) the lack of high efficiency imaging detector technology capable of time-stamping pulsed neutrons with sufficient time resolution. Recently completed high flux pulsed proton-driven neutron sources such as the ORNL Spallation Neutron Source (SNS) at ORNL and the Japanese Spallation Neutron Source (JSNS) of the Japan Proton Accelerator Research Complex (J-PARC) in Japan produce high neutron fluxes that offer new and unique opportunities for NI techniques. Pulsed-based neutron imaging facilities RADEN and IMAT are currently being built at J-PARC and the Rutherford National Laboratory in the U.K., respectively. ORNL is building a pulsed neutron imaging beam line called VENUS to respond to the U.S. based scientific community. A team composed of engineers, scientists and designers has developed a conceptual design of the future VENUS imaging instrument at the SNS.
Highly Efficient Regeneration Module for Carbon Capture Systems in NGCC Applications
The objective of this project is to design, fabricate, and test a highly efficient regeneration module capable of providing an ultra-lean absorption solution that is required for capturing CO 2 from dilute sources at 95% or better efficiency. By integrating this advanced regenerator module with SRI International’s Mixed Salt Process (MSP) absorption modules, SRI expects to demonstrate significant progress toward a reduction in cost of capture versus the DOE reference natural gas combined cycle (NGCC) plant with carbon capture. SRI designed, built, and tested an advanced stripper to enhance the performance of SRI’s MSP for CO 2 capture – a transformational ammonia-based solvent technology – for natural gas (NG) power sources. The testing of the advanced stripper for MSP was conducted at an SRI site using a simulated flue gas stream equivalent to about 10 kWe. The research work included modeling of the advanced stripper and integrating it with the MSP absorbers; studying the strategies for producing very highly alkaline lean solvent with minimized emissions; operating the stripper with advanced heat integration to improve process efficiencies; and collecting critically important data for a detailed techno-economic analysis (TEA). The project tasks were designed to address concerns relating to scale-up and integration of the technology to NG power plants—more specifically, to maximize the carbon capture efficiency achievable with MSP and identify pathways to achieve higher capture efficiencies and ultimately zero net carbon emissions. SRI teamed up with a process modeling company (OLI Systems), a process and chemical engineering company (Trimeric Corporation), and a cost-sharing commercial partner (Baker-Hughes – a leading multinational company that designs, manufactures, and services transformative energy technologies) to execute the project. The research findings will accelerate the MSP development and pave the way for the technology to reach the DOE’s goal, and ultimately commercialization of the MSP technology for low-cost CO 2 capture from NGCC flue gas and other dilute CO 2 sources.