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At least 361 records · Page 20

OLCF’s Advanced Computing Ecosystem (ACE): FY25 Update for Ongoing Efforts

The advent of widespread use of artificial intelligence (AI) and machine learning (ML) models in science, coupled with fast data production rates of scientific instruments strain the traditional batch-oriented high-performance computing (HPC) environment. As scientific exploration continues to require more data and faster processing and analysis, new emerging technologies and capabilities to enable cross-facility and time-sensitive workflows are required for seamless integration of HPC and experimental facilities. The Advanced Computing Ecosystem (ACE) is a strategic initiative within the Oak Ridge Leadership Computing Facility (OLCF) established in 2024 to support the development of cutting-edge technologies to advance computational research and infrastructure at OLCF and across the Department of Energy (DOE). Several DOE initiatives are spearheading the evolution of the scientific landscape by blurring facility boundaries and connecting the user facilities to advance scientific capabilities and ensure energy dominance. The DOE Integrated Research Infrastructure (IRI) program is one example that is laying a foundation to support complex cross-facility workflows. The IRI program aims to integrate diverse computational resources, data infrastructures, and scientific instruments to facilitate collaboration and accelerate scientific discovery. The Interconnected Science Ecosystem (INTERSECT) initiative at Oak Ridge National Laboratory (ORNL) is another example that aims to revolutionize scientific research through AI-driven, interconnected autonomous laboratories and research facilities. Finally, the American Science Cloud (AmSC), recently announced in the “One Big Beautiful Bill”, aims to leverage prior infrastructure efforts of the IRI and automation and AI efforts of INTERSECT (and others) to build a federated, AI-augmented AmSC platform to unify the DOE’s computing, experimental, and data resources to catalyze scientific innovation.

97 MATHEMATICS AND COMPUTING↗

Methanol at Water–TiO 2 Interfaces: Free Energies of Water and Methanol Dissociation

Methanol adsorption on TiO 2 surfaces has long been studied due to its role in enhancing photocatalytic hydrogen evolution, yet how it modulates surface chemistry under aqueous conditions remains little understood. Using molecular dynamics with an ab initio-based deep neural network potential, we find that methanol adsorption induces markedly different effects on the aqueous surfaces of anatase and rutile, the two common phases of TiO 2 . In anatase, methanol adsorption significantly enhances water dissociation, which is otherwise rare at the neat water interface. This enhancement arises from an alternative dissociation pathway mediated by surface-bound methoxyl groups. In contrast, methanol adsorption tends to suppress water dissociation on rutile, replacing it with thermodynamically favored methanol dissociation. Overall, methanol adsorption in an aqueous environment alters not only the availability of key reactive intermediates involved in hydrogen evolution but also the hydrogen source, which turns out to be primarily methanol on rutile, whereas both water and methanol are consumed on anatase. These results provide mechanistic insights into the coupled roles of organic adsorbates and water at photocatalytic interfaces, with implications on how methanol enhances the activity of H 2 evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

W-band system-on-chip electron cyclotron emission imaging system on DIII-D

Monolithic, millimeter wave “system-on-chip” (SoC) technology has been employed in heterodyne receiver integrated circuit radiometers in a newly developed Electron Cyclotron Emission Imaging (ECEI) system on the DIII-D tokamak for 2D electron temperature profile and fluctuation evolution diagnostics. Here, a prototype module operating in E-band (72-80 GHz) was first employed in a 2 x 10 element array that demonstrated significant improvements over the previous quasi-optical Schottky diode mixer arrays during the 2018 operational campaign of the DIII-D tokamak. For compatibility with International Thermonuclear Experimental Reactor (ITER) relevant scenarios on DIII-D, the SoC ECEI system was upgraded with 20 horn-waveguide receiver modules. Each individual module contains a University of California at Davis designed W-band (75 -110 GHz) receiver die that integrates a broadband low noise amplifier (LNA), a double balanced down-converting mixer, and a x4 multiplier on the local oscillator (LO) chain. A x2 multiplier and two IF amplifiers are packaged and selected to further boost the signal strength as well as downconvert the signal frequency. The upgraded W-band array exhibits > 30 dB additional gain and 20x improvement in noise temperature comparing with the previous Schottky diode radio frequency (RF) mixer input systems; an internal 8 times multiplier chain is used to bring down the LO frequency below 12 GHz, thereby obviating the need for a large aperture for quasi-optical LO coupling and replacing it with coaxial connectors. The horn-waveguide shielding housing avoids out-of-band noise interference on each individual module. The upgraded ECEI system plays an important role for absolute electron temperature evolution and fluctuation measurements for edge and core region transport physics studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Nitrogen evolution, NO X formation and reduction in pressurized oxy coal combustion

Oxy-combustion is one of the most prominent solutions for reducing CO 2 emissions from coal-fired power plants using carbon-capture-and-utilization technology. However, when compared to air combustion at atmospheric pressure, oxy-combustion is very expensive, owing to the significant efficiency penalties associated with air separation, flue gas recirculation (FGR), treatment, compression, and storage or transit of CO 2 . In comparison, pressurized oxy-combustion (POC) is more efficient as it recovers a significant amount of heat energy from the flue gas moistures. Nevertheless, CO 2 derived from pressurized oxy coal combustion has impurities, e.g., acid gases (NO X and SO X ) that can corrode the plant equipment, transport lines as well as deteriorating effect on the environment. Fortunately, in pressurized combustion systems, both NO X and SO X can be scrubbed by a single-column direct contact cooler (DCC), but this requires a minimum ratio of NO X to SO X at the inlet to be efficiently removed. Therefore, NOx is one of the important hindering parameters in commercializing the pressurized oxy-combustion. Although NOx evolution during oxy-coal combustion has been explored extensively at 1 atm, higher pressure studies are rare. Much still needs to be done to better understand the NO X mechanism and the effects of different parameters on NO X emissions under these conditions. Here, this paper reviews the published literature on nitrogen evolution, NO X formation and reduction in pressurized oxy-coal combustion. At higher pressures, the NO X from fuel-bound nitrogen is generated through volatiles, tar and char, all of which are discussed. Where literature is not available, the effect of pressure on NOx evolution in different stages of coal combustion is predicted through CHEMKIN simulation. Homogeneous and heterogeneous pathways of NO X formation and their destruction in pressurized oxy-coal combustion are evaluated. Additionally, the effect of pressure on a few mature and commercialized NOx abatement methods is explored. In the last, the future perspective and recommendation are given. This review will aid in the provision of basic knowledge about NOx evolution and control in pressurized fuel combustion, as well as the identification of new research areas to pursue.

01 COAL, LIGNITE, AND PEAT↗

Additive manufacturing of metal matrix composites

Although Metal matrix composites (MMCs) are superior to most sought-after metallic alloys, their challenging fabricability has limited their widespread use in bulk-form applications. Among the many advanced fabrication techniques, Additive Manufacturing (AM), owing to its unique capabilities to produce near-net shapes, has drawn significant traction in the past two decades, especially for materials that are difficult to process using traditional methods. However, unlike pure metal/alloy systems, MMCs are highly sensitive to the processing conditions prevailing in AM techniques due to factors such as the high melting point of reinforcement particles and the potential for in-situ reactions. Therefore, it may be a while before metal matrix composites are commercially produced via AM. This review will discuss the current state-of-the-art design, fabricability, and performance of various additively manufactured MMCs. A particular focus will be on microstructural evolution and microstructure-property relationships. The most employed AM techniques, such as directed energy deposition, powder bed fusion, binder jetting, sheet lamination, and solid-state friction stir processing, are fundamentally different in terms of thermo-kinetics, forming the perspective for this review. A detailed comparison of microstructural evolution and process parameter optimization, including feedstock preparation methods and the role of machine learning and modeling among the different AM processes, is also presented. Finally, a critical evaluation of emerging AM technologies for MMCs is also provided, highlighting their potential advantages and challenges.

36 - MATERIALS SCIENCE↗

Volume IV. The DUNE far detector single-phase technology

The preponderance of matter over antimatter in the early universe, the dynamics of the supernovae that produced the heavy elements necessary for life, and whether protons eventually decay -- these mysteries at the forefront of particle physics and astrophysics are key to understanding the early evolution of our universe, its current state, and its eventual fate. DUNE is an international world-class experiment dedicated to addressing these questions as it searches for leptonic charge-parity symmetry violation, stands ready to capture supernova neutrino bursts, and seeks to observe nucleon decay as a signature of a grand unified theory underlying the standard model. Central to achieving DUNE's physics program is a far detector that combines the many tens-of-kiloton fiducial mass necessary for rare event searches with sub-centimeter spatial resolution in its ability to image those events, allowing identification of the physics signatures among the numerous backgrounds. In the single-phase liquid argon time-projection chamber (LArTPC) technology, ionization charges drift horizontally in the liquid argon under the influence of an electric field towards a vertical anode, where they are read out with fine granularity. A photon detection system supplements the TPC, directly enhancing physics capabilities for all three DUNE physics drivers and opening up prospects for further physics explorations. The DUNE far detector technical design report (TDR) describes the DUNE physics program and the technical designs of the single- and dual-phase DUNE liquid argon TPC far detector modules. Volume IV presents an overview of the basic operating principles of a single-phase LArTPC, followed by a description of the DUNE implementation. Each of the subsystems is described in detail, connecting the high-level design requirements and decisions to the overriding physics goals of DUNE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Exposing structural variations in SARS-CoV-2 evolution

The mutation of SARS-CoV-2 influences viral function as residue replacements affect both physiochemical properties and folding conformations. Although a large amount of data on SARS-CoV-2 is available, the investigation of how viral functions change in response to mutations is hampered by a lack of effective structural analysis. Here, we exploit the advances of protein structure fingerprint technology to study the folding conformational changes induced by mutations. With integration of both protein sequences and folding conformations, the structures are aligned for SARS-CoV to SARS-CoV-2, including Alpha variant (lineage B.1.1.7) and Delta variant (lineage B.1.617.2). The results showed that the virus evolution with change in mutational positions and physicochemical properties increased the affinity between spike protein and ACE2, which plays a critical role in coronavirus entry into human cells. Additionally, these structural variations impact vaccine effectiveness and drug function over the course of SARS-CoV-2 evolution. The analysis of structural variations revealed how the coronavirus has gradually evolved in both structure and function and how the SARS-CoV-2 variants have contributed to more severe acute disease worldwide.

59 BASIC BIOLOGICAL SCIENCES↗

Engineering Enzymes for Environmental Sustainability

The development and implementation of more efficient and sustainable technologies is key to delivering our net–zero targets. Here we review how engineered enzymes, with a focus on those developed using directed evolution, can be deployed to improve the sustainability of numerous processes and help to conserve our environment. Efficient and robust biocatalysts have been engineered to capture carbon dioxide (CO2) and have been embedded into new efficient metabolic CO2 fixation pathways. Enzymes have been refined for bioremediation, enhancing their ability to degrade toxic and harmful pollutants. Biocatalytic recycling is gaining momentum, with engineered cutinases and PETases developed for the depolymerization of the abundant plastic, PET. Finally, biocatalytic approaches for accessing petroleum–based feedstocks and chemicals are expanding, using optimized enzymes to convert plant biomass into biofuels or other high value products. Finally, through these examples, we hope to illustrate how enzyme engineering and biocatalysis can contribute to the development of more environmentally sustainable approaches, in order to protect our planet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PanDA: Production and Distributed Analysis System

The Production and Distributed Analysis (PanDA) system is a data-driven workload management system engineered to operate at the LHC data processing scale. The PanDA system provides a solution for scientific experiments to fully leverage their distributed heterogeneous resources, showcasing scalability, usability, flexibility, and robustness. The system has successfully proven itself through nearly two decades of steady operation in the ATLAS experiment, addressing the intricate requirements such as diverse resources distributed worldwide at about 200 sites, thousands of scientists analyzing the data remotely, the volume of processed data beyond the exabyte scale, dozens of scientific applications to support, and data processing over several billion hours of computing usage per year. PanDA’s flexibility and scalability make it suitable for the High Energy Physics community and wider science domains at the Exascale. Beyond High Energy Physics, PanDA’s relevance extends to other big data sciences, as evidenced by its adoption in the Vera C. Rubin Observatory and the sPHENIX experiment. As the significance of advanced workflows continues to grow, PanDA has transformed into a comprehensive ecosystem, effectively tackling challenges associated with emerging workflows and evolving computing technologies. The paper discusses PanDA’s prominent role in the scientific landscape, detailing its architecture, functionality, deployment strategies, project management approaches, results, and evolution into an ecosystem.

97 MATHEMATICS AND COMPUTING↗

Exploring the potential of high entropy perovskite oxides as catalysts for water oxidation

Electrochemical water splitting is a promising technology to renewably generate hydrogen from water with no carbon footprint. However, the catalytic efficiency is hindered by the sluggishness of the oxygen evolution reaction (OER) at the anode. Therefore, developing earth-abundant, stable, and efficient OER catalysts is of keen interest. Recent studies have demonstrated that high entropy perovskite oxides (HEPOs) can exhibit superior OER activity and excellent electrochemical stability due to the synergistic effects of the multiple cations and the high entropy configuration effect. In this opinion paper, we point out the strengths and discuss the challenges and future prospects for HEPO-based electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhanced Urea Oxidation Electrocatalytic Activity by Synergistic Cobalt and Nickel Mixed Oxides

In this study, exploring reactive and selective Ni-based electrocatalysts for the urea oxidation reaction (UOR) is crucial for developing urea-related energy conversion technologies. Herein, synergistic interactions in Ni/Co mixed oxides/hydroxides enhanced the UOR with low onset potential, fast reaction kinetics, and good selectivity against oxygen evolution reaction (OER). Our electrochemical measurements and theoretical calculations signified the collaborative interaction of Ni/Co mixed oxide/hydroxide heterostructures to enhance UOR activity. Our results showed that Ni 3+ species, formed at high anodic potential, produced a high anodic current primarily from unwanted OER. Instead, the Ni/Co heterostructures with dominant Ni 2+ and Co 3+ species remained stable at low anodic potential and exhibited anodic current exclusively attributed to UOR. This work highlights the importance of tuning valence charges for designing high-performance and selective UOR electrocatalysts to benefit the environmental remediation of urea runoff and enable urea electrolysis for hydrogen production by replacing conventional OER with UOR at the anode.

36 MATERIALS SCIENCE↗

Charge accumulation and solvation in $β$-NiOOH: Surface chemistry of an OER catalyst from ML-aided simulations

Electrochemical water splitting is a key technology for a sustainable energy transition, providing a route to store surplus electricity from renewable sources. A central bottleneck is the sluggish oxygen evolution reaction (OER), which drives the search for catalysts that are active, stable, and inexpensive enough for large-scale deployment. Within this context, pure and doped NiO x H y combine high activity with low cost, making them prime candidates for alkaline OER. Yet, despite extensive study, the atomistic structure of NiOOH under operando conditions and the associated reaction mechanisms remain debated. Here, we investigate the structural complexity of pure β-NiOOH, the scaffold for its doped derivatives. We systematically investigate the oxidation of the surface adsorbates via proton-coupled electron transfer steps across relevant facets and sites, identifying the most probable sequence of deprotonation events. Our results reveal asymmetric charge accumulation on Wulff-relevant surfaces and show how applied potential can promote morphological restructuring. Explicit solvation is included through machine-learning interatomic potential molecular dynamics of the NiOOH/water interface, which allows us to resolve the hydrophobic and hydrophilic character of different surfaces and the associated interfacial water structure. Together, these insights demonstrate how surface chemistry and solvation jointly govern the stability of NiOOH and the accumulation of surface charge, with possible implications for catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

M4SF-20LL010301042: Updated Thermodynamic Database for Use in Generic Disposal System Assessment

This progress report (Level 4 Milestone Number M4SF-20LL010301042) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Activity Number SF-20LL010301041. LLNL is leading efforts in the development of thermodynamic databases in support of the Spent Fuel and Waste Science Technology (SFWST) program. Thermodynamic models provide the basis for understanding the stability of solid phases and speciation of aqueous species and modeling the evolution of repository conditions. The LLNL effort is being performed in coordination with other US database development efforts. The effort includes a review of available thermochemical databases and a path forward for database integration. International coordination with the NEA-TDB is supported through crystalline international work package.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A Multi-Scale Computational Platform for Predictive Modeling of Corrosion in Al-Steel Joints (Final Report)

The research team proposed to develop innovative multi-scale models to predict corrosion and the resulting mechanical performances in aluminum-steel joints. The methods of joining considered are resistance spot welding, self-piercing riveting, and rivet-welding, all suitable for mass production applications. The multi-scale models integrate high throughput first-principle calculations based on density functional theory (DFT), high throughput calculation of phase diagrams (CALPHAD) modeling, and finite element method (FEM) simulations. These models are to be validated through laboratory experiments. Furthermore, the models are available as open source so as to enable scientists and engineers in the community to adapt and contribute to the development and application. The approaches rely on the research team’s extensive experience on the prediction of properties of individual phases at finite temperatures and variable compositions through DFT calculations, and our broad expertise on dissimilar material joining and their corrosion. The proposed computational framework enables high throughput computations for improved predictions of corrosion and the associated mechanical performance in dissimilar material joints, resulting in significant reduction in computational time needed by the current state-of-the-art methods. With the participation of researchers from three universities, an auto manufacturer, two manufacturing technology/equipment suppliers, and a software developer/vendor, the interdisciplinary research team applies the technical development on both phase-based modeling and laboratory experiments into the automobile body joining processes for validation and technology demonstration. The global cost of corrosion was estimated at about 3.4% of the global GDP in 2013. By using available corrosion control practices, it is estimated a saving between 15-35% of the cost of corrosion. In the U.S., more than $276 billion is spent repairing corrosion damage. Prediction of the corrosion and its impact on performance of the dissimilar material joints is critical for reducing the massive number of the current corrosion-based recalls for automobiles. Thus, the project goal is to develop models to enable predictive maintenance and end-of-life planning of multi-metal joints with risk of corrosion under different conditions such as exposure to high temperatures in summer and salt solutions in winter, quantified through its pH. An academia-industry consortium led by the University of Michigan and including Pennsylvania State University, University of Illinois Urbana-Champaign, University of Georgia, General Motors Company, Livermore Software Technology Corporation, and Optimal Process Technologies, LLC. created multi-scale models for prediction of corrosion in aluminum-steel joint structures such of them used in vehicle subassemblies – chassis and transmission systems. Starting from the first principle calculations, the team developed mathematical and data-driven models to predict the metallic components, which are formed during joining of two metals, for example aluminum and steel - a lightweight multilateral system which is currently used in more than 60% car bodies. These models were used for simulating chemical reactions that are happening when the joining metallic components are exposed to high temperatures and different pH values. The team was able to predict how the corrosion installs on the metallic components and how they lead to a sudden failure of components in cars. Newly developed machine learning algorithms combining Science, Technology, Engineering and Math disciplines, advanced finite element simulation and experimental validations have been integrated in a platform for prediction of the corrosion evolution and prediction the failure of joints under mechanical loadings and fatigue. Moreover, based on machine learning and inverse analysis, the team proposed solutions for designing new metallic alloys less susceptible to corrosion when joining multi-material assembles. An average of 4% error compared with experiments was achieved for the most common joints that are used in vehicle subassemblies.

36 MATERIALS SCIENCE↗

ChargeX OCPI Recommendations

The Open Charge Point Interface (OCPI) is an open protocol that enables electric vehicle (EV) charging systems to work together across networks. It supports communication and data sharing between Charge Point Operators (CPOs), who manage charging stations, and e-Mobility Service Providers (eMSPs), who provide charging services to EV drivers. OCPI facilitates functions like user authorization, remote charge point control, charging session data exchange, and billing through Charge Detail Records (CDRs). This allows EV roaming, so drivers can charge at different networks without multiple accounts. As the EV market grows due to increased adoption and technological advancements, OCPI faces higher demands. This has revealed issues with CDR format consistency, timestamp standardization across regions, transmission of EV-side error codes for troubleshooting, and support for new use cases. These challenges can affect operations and user experience, particularly as the industry starts considering Vehicle-to-Grid (V2G) systems, where EVs supply energy to the grid, and Vehicle-to-Everything (V2X) technologies for broader energy interactions. Using feedback from the ChargeX Diagnostics taskforce discussions, industry 1-on-1 meetings, technical standards, and OCPI’s evolution through versions (e.g., OCPI 2.1.1, 2.2, and 2.2.1), this report identifies these issues and suggests practical recommendations. These aim to improve interoperability, streamline operations, and prepare OCPI for future trends in the EV charging ecosystem.

32 - ENERGY CONSERVATION, CONSUMPTION, AND UTILIZA↗

Investigating the Effects of Copper Impurity Deposition on the Structure and Electrochemical Behavior of Hydrogen Evolution Electrocatalyst Materials

Electrolysis of impure water (such as seawater) has recently garnered research interest as it may enable hydrogen production at reduced costs. However, the tendency of impurity ions and other species to degrade electrocatalysts and membranes within an electrolyzer is a serious challenge. Here, we investigate the effects of copper impurities of varying concentrations on the hydrogen evolution reaction (HER) using platinum electrocatalysts. A decrease of current density is observed with an increasing copper concentration. By comparing the effect of ionic impurities on current density at different concentrations, we gain insight into how impurities can interfere with the HER at different potentials. Surface characterization of the electrodes reveals differences in the morphology and extent of copper deposition on HER-active platinum vs inactive gold electrodes. This enables an improved understanding of how copper nucleates and grows on the two types of electrodes under different electrochemical conditions while also confirming deposition in low-concentration cases, as present in seawater. The results indicate that copper electrodeposition competes with the HER, and the nature of copper electrodeposition varies depending on the electrocatalytic activity of the electrode. This study provides insight toward catalyst design that can withstand the effects of impurity-induced degradation over extended use.

08 HYDROGEN↗

Probing and controlling oxygen impurity diffusion in h -BN semi-bulk crystals

Combining its unique features of ultrawide bandgap (UWBG) and two-dimensional nature, h-BN has been explored for emerging applications such as deep ultraviolet optoelectronic devices and single photon emitters. One of the unusual applications of h-BN is for solid-state neutron detectors by utilizing the property of high thermal neutron capture cross section of B-10 as well as its UWBG properties. Although a record high detection efficiency of 59% has been attained by h-BN detectors, the understanding/minimization of defects and impurities is still needed to further advance the h-BN material and detector technologies. We report metal organic chemical vapor deposition growth and oxygen (O) impurity diffusion in thick h-BN. The diffusion coefficient (D) of O impurities has been measured via the evolution of an oxygen related emission with the etching depth, providing a value of D of ∼ 2 × 10−13 cm2/s at 1450 °C and supporting the interpretation that oxygen in h-BN is a substitutional donor. A multiple-buffer-layer approach was employed to mitigate to a certain degree the issue of oxygen diffusion from sapphire substrate during growth. It was demonstrated that the performance of h-BN neutron detectors fabricated from the wafer incorporating multiple buffer layers was significantly improved, as manifested by the enhanced thermal neutron detection efficiency. The advancement of the crystal growth technology of h-BN semi-bulk crystals creates applications in optoelectronic and power electronic devices utilizing the UWBG semiconductor properties of h-BN, while high efficiency h-BN neutron detectors have the potential to supplant the traditional He-3 gas detectors in various application areas by offering the obvious advantages of UWBG semiconductor technologies.

Physics↗

A review of laser materials processing paradigms

Laser-based processing of materials has progressed from traditional applications such as macroscale cutting and welding, to sophisticated techniques, including ultrafast micromachining, additive manufacturing, and surface engineering at micro- and nano-metric scales. Innovations in laser source technology, particularly the advent of high-power and ultrashort-pulse lasers, have expanded the range of processable materials, enabled a plethora of manufacturing applications, and propelled groundbreaking research in optics, photonics, electronics, and biomedical domains. In this article, we provide a concise, yet broad review of the congruent evolution of lasers and materials processing, and highlight seminal developments in the field over the years, combined with a critical assessment of the state of the art. Finally, we also provide an outlook on emerging needs, as well as a roadmap of anticipated developments in laser technologies and materials platforms over the next 50 years.

Lasers↗