Achieving Product Control in Furfural Hydrogenation Using Intermetallic Catalysts
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Ward, Charles J.↗
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Integrated Approach to Post-Irradiation Examination of Nuclear Materials at Idaho National Laboratory
Idaho national Laboratory (INL) is the U.S. lead national laboratory for the Department of Energy’s Office of Nuclear Energy (DOE-NE), providing much of the nuclear research, development and demonstration capability needed to move nuclear innovation forward to deployment. INL’s Materials and Fuels Complex hosts a unique combination of personnel, facilities and infrastructure and offers the ability to perform post-irradiation examinations (PIE) of nuclear materials spanning multiple length scales. The ability to combine engineering-scale analysis and sub-microscopic characterization provides valuable insights into fuel and structural material behavior and degradation mechanisms. The holistic approach is used to accelerate these materials demonstration and deployment. Selected studies will be presented, highlighting the impact of these techniques on improving fuel reliability, safety, and efficiency, thereby advancing the development of sustainable and advanced nuclear energy technologies.
11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Modeled sensitivity of multi-MA accelerator performance to electrode contaminant inventory
Significant particle-in-cell code development has enabled simulations of power flow in multi-MA accelerators to include the desorption of surface contaminants, their ionization into surface plasmas, and the impact of these plasmas on efficiency. The simulations base desorption on an Arrhenius equation, whose most significant unknown is the surface contaminant inventory. The sensitivity of power-flow simulations to this inventory is studied here using Sandia National Laboratories' Z accelerator with a 7-nH MagLIF load [Phys. Plasmas 17, 056303 (2010)]. Simulations are conducted in 3D cylindrical coordinates for the current-adder, or “convolute,” region of Z and in 2D for the final feed only. Simulated contaminant inventories are varied from 1 to 32 monolayers (MLs) in 2D, and 2 to 4 ML in 3D. The results reveal sensitivities to the local ratio of E/B. The high B-field, low E-field region near the short-circuit load is insensitive to the contaminant inventory, where assumed values of 4–32 ML change the load current by ≤ 2%, and agree with experiment to within 2% at peak current. A 1-ML value is the outlier, increasing the load current by 5%, but still within measurement uncertainty. In contrast, the relatively higher E-field, lower B-field convolute region has slower contaminant desorption and higher-magnitude E-field penetration of the surface plasmas. The current loss in the convolute region does increase with contaminant inventory. The loss assuming 4 ML is 12% larger than for 2 ML, with 4 ML being the better match to experiment.
Arrhenius equation↗
Increasing Multilayer Ceramic Capacitor Lifetime With Bipolar Voltage Cycling
Enhancing the lifetime of multilayer ceramic capacitors (MLCCs) is critical in many aerospace, naval, or electrical grid applications, where device failure could lead to catastrophic consequences. The migration of oxygen vacancies from the ceramic to the electrode interface under constant bias is known to reduce the lifetime of oxide-based MLCCs. Bias cycling presents an opportunity to enhance MLCC lifetime by reducing oxygen vacancy migration. The ideal frequency range is expected to lie between frequencies low enough to avoid self-heating but high enough to avoid interfacial defect formation. However, the impact of low-frequency bipolar voltage cycling (BVC) on MLCC degradation mechanisms has not been well studied. This work investigates the impact of periodic BVC on the degradation of MLCCs through highly accelerated lifetime testing (HALT) on X7R capacitors. HALT tests were conducted at 255 °C and 60 V using different switching frequencies: 0 (dc), 0.1, 2.5, and 10 Hz. BVC was found to improve the lifetime of MLCCs compared to dc test conditions. MLCCs tested at 10-Hz BVC showed a 311% increase in average time to failure compared to the dc case. Impedance spectroscopy shows that BVC decreases the rate of resistance degradation within MLCCs, indicating that oxygen vacancy migration to the electrodes is mitigated. The impedance spectra taken on BVC samples highlight how grain boundaries play a vital role in trapping oxygen vacancies. Periodic cycling causes oxygen vacancies to become trapped at grain boundaries, resulting in oxygen vacancies taking longer to reach the electrode interface and thus increasing MLCC lifetime. This work highlights not only how BVC can be used to increase MLCC lifetime but also how periodically cycling MLCCs could increase lifetime in extreme environments, such as at elevated temperatures and electric fields.
Chuong, Kayla Y.↗
Operational experience and R&D results using the Google Cloud for High-Energy Physics in the ATLAS experiment
The ATLAS experiment at CERN relies on a Worldwide Distributed Computing Grid infrastructure to support its physics program at the Large Hadron Collider. ATLAS has integrated cloud computing resources to complement its Grid infrastructure and conducted an R&D program on Google Cloud Platform. These initiatives leverage key features of commercial cloud providers: lightweight configuration and operation, elasticity and availability of diverse infrastructures. Here this paper examines the seamless integration of cloud computing services as a conventional Grid site within the ATLAS workflow management and data management systems, while also offering new setups for interactive, parallel analysis. It underscores pivotal results that enhance the on-site computing model and outlines several R&D projects that have benefited from large-scale, elastic resource provisioning models. Furthermore, this study discusses the impact of cloud-enabled R&D projects in three domains: accelerators and AI/ML, ARM CPUs and columnar data analysis techniques.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Promotion of CaCO 3 Nucleation by Carboxyl- and Amine-Terminated Peptoid Nanotubes
The use of surfaces to promote heterogeneous nucleation of CaCO 3 has been extensively studied to better understand natural processes of biomineralization, to develop bioinspired approaches for synthesizing composite materials with diverse functionalities, and as a route toward accelerating CO 2 mineralization. Peptoids have emerged as a material of particular interest, because they offer tunable side chain chemistry while maintaining a constant long-range self-assembled architecture. Here, in this work, we investigate the ability of films of self-assembled -NH 2 and −COOH terminated peptoid nanotubes to promote the nucleation of CaCO 3 . Using a combination of atomic force, scanning electron, and optical microscopy, we find that interwoven films of nanotubes formed from peptoids with -NH 2 side chains promote the preferential formation of vaterite with the (001) plane parallel to the film and exhibit a lower interfacial energy than that reported for inorganic surfaces. In contrast, the film of −COOH-functionalized peptoid nanotubes is a much stronger promoter, giving a particle density 5 orders of magnitude larger than for the -NH 2 terminated peptoid nanotubes and enabling complete coverage of individual peptoid tubes with CaCO 3 nanoparticles that results in a composite material with a 50-fold increase in Young’s modulus. Thus, interwoven films of peptoid nanotubes provide a useful platform for investigating the impact of specific chemical groups on nucleation and offer potential application to accelerated mineralization of CO 2 for removal from the environment or modulation of mineralogy and properties of carbonate-based building materials.
carbon nanotubes↗
Demonstration of a code coupling framework for modeling beam-collimator impacts in the advanced photon source
The high-brightness beams being produced in current and future accelerators present new machine protection concerns with the potential for high-energy-density (HED) conditions ( >100 J/mm 3 ) in beam-intercepting components. Simulating HED conditions in accelerators requires utilizing a suite of physics codes for particle dynamics, particle-matter interactions, and hydrodynamics. This paper describes a method of coupling the codes elegant, fluka, and flash to simulate the effects of a rapid beam loss in the advanced photon source storage ring and the resulting interaction of the beam and collimators. This paper expands previous work [J. Dooling et al., Collimator irradiation studies at the advanced photon source, in Proceedings of the IBIC-2023 (2023), pp. 245–249] by introducing a definition of the evolving geometry of the collimator surface as well as providing methods for simulating the absorption of synchrotron radiation and tracking shower particles produced during beam strikes. We demonstrate this framework by simulating machine conditions of the APS ring before and after its recent upgrade. Simulation results are compared with observed damage to collimators and test samples taken from the APS ring.
Accelerator/storage ring control systems↗
Critical impact of experimentally-driven strut level anisotropic material models in advanced stress analysis of additively manufactured lattice structures
The rapid acceleration in materials discovery may overshadow the importance of thoroughly understanding the mechanical performance of newly developed materials in demanding environments. The recent interest in combining parametric studies with machine learning techniques to explore how changes in specific processing parameters or model inputs affect the overall behavior of a material system can only be truly beneficial if the governing constitutive relations describing material behavior are accurately established. In this study, we demonstrate the critical impact of accurately representing strut-level anisotropic material behavior in advanced stress analysis of additively manufactured lattice structures (AMLS). We introduce a systematic experimental and modeling approach for developing strut-level anisotropic elastoplastic material models that account for the influence of microstructural features such as porosity, texture, and surface roughness on the development of local anisotropic mechanical properties, which vary with strut orientation relative to the build direction (BD). As a result the presented material model captures and relates the statistics of spatially varying struts’ microstructural features to the local stress distribution. Our findings suggest that incorporating strut-level anisotropic material behavior into unit cell analysis significantly influences the load distribution and evolution of local stresses within the structure. Therefore, accounting for this anisotropy is critical for developing an understanding of unit cell behavior and performance, including subsequent topology/component design optimization based on this analysis.
Sahoo, Subhadip [University of Arizona]↗
Policy and Cost Allocation Considerations for Large Electric Load Interconnections: Emerging Policy Trends in Rate Structures, Interconnection, and Cost Impacts on Other System Users
Load growth in the United States is rapidly increasing: load from data centers alone has tripled over the past decade, and this growth is forecasted to continue accelerating. These and other large electric loads (LELs) promise economic benefits at the state and local level, but their deployment has also led to increasing concerns about grid impacts and potential cost shifts onto other ratepayers. Legislators, regulators, and other stakeholders are increasingly proposing and enacting policies in effort to balance these and other considerations. This white paper reviews state-level legislation, selected utility rate cases, and relevant federal orders in an effort to describe and categorize relevant trends in policies related to LEL cost allocation, interconnection, and deployment. Policy categories identified through this review include tax incentives, rate actions, and requirements related to interconnection, permitting, and reporting. By offering a taxonomy of policies, this white paper aims to offer a resource to policymakers and other stakeholders navigating this transformative moment for the grid.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem
As the landscape of computational science evolves, the Department of Energy (DOE) is reimagining the roles of its large-scale computing facilities to meet emerging research challenges. The Integrated Research Infrastructure (IRI) program aims to transform how experiments are designed, conducted, and shared, with significant impacts on all stakeholders. In response, the Oak Ridge Leadership Computing Facility (OLCF) has established the Advanced Computing Ecosystem (ACE), a strategic framework to prepare its hardware, software, and experimental capabilities for the IRI era. ACE focuses on integrating novel compute environments, orchestrating advanced workflows, and developing foundational technologies, ensuring a seamless transition to IRI while accelerating scientific discovery. This paper outlines ACE's role in advancing OLCF's mission and its impact on the future of computational science.
Widener, Patrick↗
The role of electric dominance for particle injection in relativistic reconnection
ABSTRACT Magnetic reconnection in relativistic plasmas – where the magnetization $\sigma \gg 1$ – is regarded as an efficient particle accelerator, capable of explaining the most dramatic astrophysical flares. We employ two-dimensional (2D) particle-in-cell simulations of relativistic pair-plasma reconnection with vanishing guide field and outflow boundaries to quantify the impact of the energy gain occurring in regions of electric dominance ($E\gt B$) for the early stages of particle acceleration (i.e. the ‘injection’ stage). Given an injection threshold energy $\epsilon ^\ast =\sigma /4$ for the particles that eventually attain energy $\epsilon _{\rm T}$ by time T, we calculate the mean fractional contribution $\zeta (\epsilon ^\ast ,\epsilon _{\rm T})$ by $E\gt B$ fields to particle energization at the time when the threshold $\epsilon ^\ast$ is reached. We find that $\zeta$ monotonically increases with $\sigma$ and $\epsilon _{\rm T}$; for $\sigma \gtrsim 50$ and $\epsilon _{\rm T}/\sigma \gtrsim 8$, we find that $\gtrsim 80~{{\ \rm per\ cent}}$ of the energy gain obtained before reaching $\epsilon ^\ast =\sigma /4$ occurs in $E\gt B$ regions. We find that $\zeta$ is independent of simulation box size $L_x$, as long as $\epsilon _{\rm T}$ is normalized to the maximum particle energy, which scales as $\epsilon _{\rm max}\propto L_{\rm x}^{1/2}$ in 2D. The distribution of energy gains $\epsilon _{\chi }$ acquired in $E\gt B$ regions can be modelled as $\mathrm{ d}N/\mathrm{ d}\epsilon _{\chi }\propto \epsilon _{\chi }^{-0.35}\exp [-(\epsilon _{\chi }/0.06\, \sigma)^{0.5}]$. Our results help assess the role of electric dominance in relativistic reconnection with vanishing guide fields, which is realized in the magnetospheres of black holes and neutron stars.
Gupta, Sanya (ORCID:0000000151944384)↗
Leveraging chiral induced spin selectivity to improve the efficiency and selectivity of electrocatalytic reduction
Energy production is a fundamental pillar of modern society, but it remains heavily reliant on fossil fuel combustion, which leads to environmental degradation and resource depletion. Electrocatalytic reduction reactions (ERRs) offer a cleaner alternative by functioning under mild conditions, eliminating the need for high temperatures or pressures. However, their widespread adoption is hindered by challenges such as low efficiency, inadequate selectivity, and sluggish kinetics. Here, the introduction of chiral-induced spin selectivity (CISS) offers a promising strategy to address these limitations by reducing energy barriers in reactions involving spin-sensitive intermediates or transition states. By leveraging CISS, ERR pathways can be manipulated to favor desired reactions, enhance product yield, and suppress unwanted byproducts, improving selectivity. Beyond reducing the impact of competing side reactions, CISS also enhances the kinetics of ERRs by accelerating reaction rates and lowering the energy barriers associated with multi-electron transfer steps. Thanks to its straightforward and versatile application, CISS shows significant potential in optimizing well-studied ERRs, such as the hydrogen evolution reaction (HER) and carbon dioxide reduction reaction (CO2RR), facilitating the future transition of these technologies from research laboratories to commercial energy plants worldwide.
14 SOLAR ENERGY↗
Exabiome: Advancing Microbial Science through Exascale Computing
The Exabiome project seeks to improve the understanding of microbiomes through the development of methods for accelerating metagenomic science using exascale computing. This article gives an overview of scientific impact of the three components of the project: metagenome assembly, protein family detection, and comparative analysis of metagenomes. Exabiome developed MetaHipMer, the only metagenome assembler capable of scaling to full exascale systems. MetaHipMer has enabled ground-breaking assemblies on the Frontier supercomputer, with many scientific benefits, such as the discovery of rare species and viral genomes. To investigate protein families, Exabiome developed two exascale tools, PASTIS and HipMCL. Together, these can utilize exascale resources to understand the functional diversity of billions of dark matter proteins and novel protein families. For comparative analysis, Exabiome developed kmerprof, a tool that can be used to compare huge metagenomes for many different scientific purposes, for example, grouping human microbiomes according to body location.
59 BASIC BIOLOGICAL SCIENCES↗
Abstract for CRADA between National Energy Technology Laboratory and Carbon To Stone, Inc.
The National Energy Technology Laboratory (NETL) and Carbon To Stone (CTS), Inc. (Participant) will collaborate on a techno-economic assessment (TEA) and life cycle assessment (LCA) of CTS’s carbon dioxide removal (CDR) technology under an awarded project from the Department of Energy’s Direct Air Capture Pre-Commercialization Technology Prize. CTS has developed a technological platform that captures carbon dioxide (CO2) from air and mineralizes it into durable carbonates using alkaline industrial residues such as steel slag and mine tailings. In addition, CTS’s technology uses electrochemistry to recover value-added energy critical metals (ECMs) from these residues. NETL has expertise in CDR TEA and LCA development. The collaboration between CTS and NETL aims to quantify the performance, cost and lifecycle impacts of CTS’s technology and produce LCA and TEA models that can accelerate development and deployment of this technology.
54 ENVIRONMENTAL SCIENCES↗
In-Silico Design of Next Generation Cellulose-Derived Packaging Materials (CRADA Final Report)
Developing sustainable solutions for single-use packaging is an important objective to combat the environmental crisis of plastics pollution. Most embodiments of cellulose-based packaging materials, including CellophaneTM, are completely biodegradable in both terrestrial and marine environments. However, petroleum-derived alternatives offer some performance advantages for metrics such as moisture barriers and mechanical properties. This project leverages molecular dynamics simulation to investigate how molecular modifications to cellulose-based polymer assemblies impact their material properties. An important performance criterion for the modified materials was to retain biodegradability; thus, modifications by naturally occurring, biodegradable additives were the focus of this study. Specifically, we developed models with xylan and lignin of varying monomeric compositions into the cellulose matrix. The mechanical properties were investigated by performing stress-strain simulations, and the water barrier and hydrophobicity were investigated by simulating the water contact angle. Our findings indicate that the incorporation of xylan into the cellulose matrix tends to increase the mechanical properties with an optimal loading of ~27 wt%. We also predict that orienting the nanoscale directionality of the xylan chains such that they are perpendicular to the cellulose fibrils will dramatically increase mechanical strength. In contrast, the incorporation of lignin tends to weaken the composite at all loadings investigated. Simulations of water contact angle predicted that coating polymers on the surface of the cellulose assembly creates a more hydrophobic surface than incorporating them throughout the matrix. Of the coatings investigated, lignin resulted in the most hydrophobic surface, followed by pectin and keratin, which both imparted modest increases in hydrophobicity. Future experimental work done by Futamura will focus on designing material prototypes to capitalize on the predictions of performance enhancement obtained from molecular modeling. While substantial progress was made by the simulations performed in this project, there still exists a vast parameter space that we were unable to investigate, including branching, functional group decoration, and degree of polymerization of polymer additives. However, the methods developed in this initial investigation will facilitate more rapid evaluation of the impact of molecular characteristics on the performance of biopolymer composite materials and thereby accelerate future materials discovery efforts in this area.
36 MATERIALS SCIENCE↗
MuSIKAL: Multiphysics Simulations and Knowledge Discovery Through AI/ML Technologies (Final Technical Report)
Under the MuSiKAL project, we developed a framework for a coastal digital twin (DT) platform capable of integrating diverse data resources, configuring multiscale model simulations, performing SciML‐accelerated predictions, with applications primarily driven by storm surge and heavily rainfall events impacting the Gulf Coast of the U.S.
54 ENVIRONMENTAL SCIENCES↗
MuSIKAL: Multiphysics Simulations and Knowledge Discovery Through AI/ML Technologies (Final Technical Report)
Under the MuSiKAL project, we developed a framework for a coastal digital twin (DT) platform capable of integrating diverse data resources, configuring multiscale model simulations, performing SciML‐accelerated predictions, with applications primarily driven by storm surge and heavily rainfall events impacting the Gulf Coast of the U.S.
54 ENVIRONMENTAL SCIENCES↗
MuSIKAL: Multiphysics Simulations and Knowledge Discovery through AI/ML Technologies
Under the MuSiKAL project, we developed a framework for a coastal digital twin (DT) platform capable of integrating diverse data resources, configuring multiscale model simulations, performing SciML‐accelerated predictions, with applications primarily driven by storm surge and heavily rainfall events impacting the Gulf Coast of the U.S.
54 ENVIRONMENTAL SCIENCES↗