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At least 721 records · Page 40

Superior performance enabled by supramolecular interactions in metal-organic cathode: the power of weak bonds

Metal–organic-based electrode materials are increasingly appealing because both metal and organic linker are capable of undergoing redox processes, thus offering a high specific capacity. High porosity which can be achieved by the rational design of these materials is generally perceived as one of the major criteria for high rate performance. However, while Li-ion transport may be possible, oftentimes the counteranions (e.g., PF 6 - ) and solvent molecules are co-inserted into the porous host lattice, potentially hindering Li-ion diffusion pathways. Here, in this study, we propose the concept of close-packed metal–organic cathode stabilized by multiple supramolecular interactions as a viable solution for exceptional electrochemical performance. This is illustrated in a modularly designed redox-active [CuL(Py) 2 ] n (LH 4 = 1,4-dicyano-2,3,5,6-tetrahydroxybenzene, Py = pyridine). The mechanistic studies and DFT calculations confirm that the supramolecular interactions between its close-packed chains are the key to the flexible host lattice which only allows desolvated Li + to intercalate, while these weak bonds also stabilize the inserted Li in the preferred hopping sites, creating optimal diffusion paths. The performance observed in this work is found to be among the best ever reported for metal–organic cathodes with a capacity as high as 255 mA h g -1 at 65 mA g -1 (0.25C) and a reversible capacity of 59 mA h g -1 at ~26 A g -1 (100C) corresponding to 81% retention after 1000 cycles. These findings reveal a potential new strategy towards metal–organic-based electrodes with high performance and enhanced cycling stability.

36 MATERIALS SCIENCE↗

Fine-Grained Application Energy and Power Measurements on the Frontier Exascale System

The increasing complexity and power/energy demands of heterogeneous exascale systems, such as the Frontier supercomputer, present significant challenges for measuring and optimizing power consumption in applications. Current tools either lack the resolution to capture fine-grained power and energy measurements, fail to validate in-band measurements against out-of-band power sensors, or cannot integrate this information with application performance events in a scalable manner. This paper introduces a novel open-source performance toolkit that integrates extended PAPI components with Score-P plugins to enable in-band, fine-grained power and energy measurements, while also supporting validation using power meter measurements for both CPUs and GPUs. One key contribution is the ability to perform millisecond-level power and energy measurements for AMD MI250X GPUs, mapping them to application performance events within a single trace and measurement system that scales. Our toolkit combines coarse-grained measurements from cray_pm counters with high-resolution metrics from rocm_smi and RAPL, converting GPU instantaneous accumulated energy into power to capture both transient and steady-state power behavior, a capability often missed by out-of-band and monitoring tools. By mapping these metrics to specific application regions, developers can identify energy hotspots, address inefficiencies in GPU kernel execution, and validate in-band measurements against external measurements. We demonstrate the effectiveness of this approach through case studies using benchmarks such as GPU rocblas_sgemm, BLIS c_blas_dgemm, and rocHPL, highlighting the variability of the measurements and the impact of transient power spikes on kernel-level efficiency.

Hernandez Mendoza, Oscar [ORNL] (ORCID:00000002538↗

Window Cooling Studies and Disk Vibration Testing on a Subset of Mo-100 Disks

Production of metastable Technetium-99 (Tc-99m), a radioactive tracer that emits gamma rays, is vital to the medical imaging community. Tc-99m is extracted from the decay of Molybdenum-99 (Mo-99) which has a half-life of about 2-3 days. The work presented in this report is part of the NNSA’s mission to produce Mo-99 commercially, within the US, without the use of highly enriched uranium (HEU) in support of nonproliferation and global security. Los Alamos National Laboratory (LANL) is working with NorthStar Medical Radioisotopes (NMR) on their efforts to produce Mo-99 through the irradiation of Mo-100 targets using an electron beam. The NMR target comprises a stack of approximately 60-70 Mo-100 disks with diameter 24 mm and thickness 0.74 mm held in stainless steel laminations, each separated using 0.25 mm thick stainless-steel spacers. The symmetric target stack is housed in an Inconel vessel with two Inconel windows on either side. Two electron accelerators are used to produce 40 MeV, 3.16 µA electron beams each that penetrate the Inconel windows and irradiate the Mo-100 disks. Approximately 90% of the total 250 kW beam power is deposited in the NMR target during the irradiation process, with a smaller percentage adding up to 2.2 kW of heat deposited on the Inconel window. During irradiation, pressurized helium gas flows through thin gaps between the disks cooling the beam window, target disks, disk laminations and spacers. Both NMR and LANL have found during cold testing of the target system (no heat deposition) that the Mo 100 disks undergo significant mass loss and disk breakage due to vibrations induced by the flowing helium gas. The mass loss is not only undesirable due to monetary loss from reduced final quantities of Mo-99, but also due to the hazards associated with radioactive material trapped in the cooling lines and particle filters. The effect of flow rate and target geometry on the flow induced vibrations need to be quantified, and recommendations provided to minimize this mass loss. LANL has previously also tested NMR’s Inconel beam window by heating the window, while flowing pressurized helium, using the average heat deposited on the window. However, the NMR beam is pulsed with a duty cycle of 12.5%, which introduces oscillation in temperature around the nominal 600 °C steady state value with each pulse. Available fatigue curves for Inconel are few, established for room temperature, and they are based on mechanical strain cycles not thermally induced strain as in the NMR target. The effect of pulsed beam heating on the Inconel window therefore needs to be quantified. This report details the experiments conducted to assess the factors that lead to mass loss in the NMR target disks as well as to understand the effect of a pulsed beam on NMR’s Inconel window. This work describes LANL’s experimental characterization of the flow induced vibrations and disk mass loss in a reduced scale set-up containing 5 to 10 Mo-100 disks. We use high speed imaging, displacement measurements and microphone measurements combined with signal processing to estimate the vibration frequency of each disk. The effect of disk thickness, target fit and duration of testing on the mass loss is described. We find that in the current configuration of NMR targets, the vibrations and mass loss on the first disk are minimized, while those in the adjacent disks are highest. The microphone and high-speed image data show that increased flow rates and increased duration of testing increases vibration frequency and mass loss. The mass loss is due to both disk rotation and back and forth motion. There are visible wear marks on the disks with the highest mass loss. We also note that the current NMR window gap reduces flow induced vibrations compared to the previous smaller gaps. Improved target holders significantly reduce disk mass loss to almost negligible quantities. This work finds that the larger window to first disk gap and improved target holder geometry should allow NMR to successfully conduct irradiations with minimal mass loss. The window tests were conducted to understand the effect of a pulsed beam on both the window longevity and to estimate the window temperature and displacement during pulsing. The experiments presented here were performed at significantly low power, due to the limitations of the induction heating system. The window temperature rose to approximately 73 °C with a significantly reduced power of 45 W without beam pulsing. With a 5 Hz pulse rate, 12.5% duty cycle, the window temperature remained constant at 26 °C. These experiments will be repeated with improved coil geometry and reported in upcoming journal papers.

42 ENGINEERING↗

The Q weak high performance LH 2 target

A high-power liquid hydrogen target was built for the Jefferson Lab Q weak experiment, which measured the tiny parity-violating asymmetry in $\vec{e}$ p scattering at an incident energy of 1.16 GeV, and a Q 2 = 0.025 GeV 2 . To achieve the luminosity of 1.7 x 10 39 cm -2 s -1 , a 34.5 cm- long target was used with a beam current of 180 μA. The ionization energy-loss deposited by the beam in the target was 2.1 kW. The target temperature was controlled to within ±0.02 K and the target noise (density fluctuations) near the experiment's beam helicity- reversal rate of 960 Hz was only 53 ppm. The 58 liquid liter target achieved a head of 11.4 m (7.6 kPa) and a mass flow of 1.2 ± 0.3 kg/s (corresponding to a volume flow of 17.4 ± 3.8 l/s) at the nominal 29 Hz rotation frequency of the recirculating centrifugal pump. We describe aspects of the design, operation, and performance of this target, the highest power LH2 target ever used in an electron scattering experiment to date.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Bio-inspired bistable piezoelectric energy harvester for powering animal telemetry tags: Conceptual design and preliminary experimental validation

Here, this paper presents the conceptual design, preliminary experimental validation, and performance evaluation of a novel bio-inspired bi-stable piezoelectric energy harvester for self-powered animal telemetry tags. The overall conceptual design, which includes a bio-inspired attachment and a bi-stable piezoelectric energy harvester, is introduced firstly with a specific application example of marine fish tracking. The self-powered telemetry tag can be externally deployed on fish (dorsal fin) to monitor fish habitats, population, and underwater environment. Inspired by the Venus flytrap's rapid shape transition, a bi-stable piezoelectric energy harvester is developed to scavenge energy from fish maneuvering and the surrounding fluid flow for a sustainable power supply. The bistability of the harvester is characterized by the measured force-displacement curve and double potential wells. A bluff body is integrated to the free end of the bistable piezoelectric energy harvester to enhance the structure-fluid interaction for the large-amplitude snap-through vibrations and higher voltage output. Controlled laboratory experiments are conducted in a water tank on the bio-inspired bi-stable piezoelectric energy harvester using a servo motor system to simulate fish swing motion at various conditions to evaluate the power generation performance. The preliminary underwater experimental results demonstrated that the proposed bio-inspired bi-stable piezoelectric energy harvester could effectively convert fish swing motions into electricity. The device collected 17.25 mJ of energy over 130 s under a peak-to-peak swing angle of 30° at 1.5 Hz in the capacitor charging experiments.

Animal tracking↗

Characterizing the Impact of GPU Power Management on an Exascale System

As GPU-accelerated high-performance computing (HPC) systems approach exascale performance, controlling energy consumption without compromising throughput is essential. Architectures such as the AMD MI250X-based Frontier supercomputer provide runtime mechanisms like frequency and power capping, enabling energy tuning without modifying application code. Although both target energy reduction, they operate via distinct hardware control paths and influence workloads differently. We present a comprehensive evaluation of these strategies on a leadership-class system using diverse HPC proxy applications representative of production workloads. Our study analyzes performance–energy trade-offs across multiple capping levels, node counts (1 and 32), and application profiles. Results show that frequency capping generally achieves higher energy efficiency and scalability, with gains of up to 13.2% without performance loss, while power capping is more effective for single-node runs or bursty GPU utilization. We also provide practical guidelines to help system administrators and users balance energy efficiency and performance in large-scale scientific workloads.

Costa, Mariana [Universidade Federal do Rio Grande↗

Dual–Interface–Reinforced Flexible Perovskite Solar Cells for Enhanced Performance and Mechanical Reliability

Two key interfaces in flexible perovskite solar cells (f-PSCs) are mechanically reinforced simultaneously: one between the electron-transport layer (ETL) and the 3D metal-halide perovskite (MHP) thin film using self-assembled monolayer (SAM), and the other between the 3D-MHP thin film and the hole-transport layer (HTL) using an in situ grown low-dimensional (LD) MHP capping layer. The interfacial mechanical properties are measured and modeled. This rational interface engineering results in the enhancement of not only the mechanical properties of both interfaces but also their optoelectronic properties holistically. As a result, the new class of dual-interface-reinforced f-PSCs has an unprecedented combination of the following three important performance parameters: high power-conversion efficiency (PCE) of 21.03% (with reduced hysteresis), improved operational stability of 1000 h T90 (duration at 90% initial PCE retained), and enhanced mechanical reliability of 10 000 cycles n88 (number of bending cycles at 88% initial PCE retained). Furthermore, the scientific underpinnings of these synergistic enhancements are elucidated.

14 SOLAR ENERGY↗

Hot-Casting-Assisted Liquid Additive Engineering for Efficient and Stable Perovskite Solar Cells

High-performance inorganic–organic lead halide perovskite solar cells (PSCs) are often fabricated with a liquid additive such as dimethyl sulfoxide (DMSO), which retards crystallization and reduces roughness and pinholes in the perovskite layers. However, DMSO can be trapped during perovskite film formation and induce voids and undesired reaction byproducts upon later processing steps. Here, it is shown that the amount of residual DMSO can be reduced in as-spin-coated films significantly through use of preheated substrates, or a so-called hot-casting method. Hot casting increases the perovskite film thickness given the same concentration of solutions, which allows for reducing the perovskite solution concentration. By reducing the amount of DMSO in proportion to the concentration of perovskite precursors and using hot casting, it is possible to fabricate perovskite layers with improved perovskite–substrate interfaces by suppressing the formation of byproducts, which increase trap density and accelerate degradation of the perovskite layers. The best-performing PSCs exhibit a power conversion efficiency (PCE) of 23.4% (23.0% stabilized efficiency) under simulated solar illumination. Furthermore, encapsulated devices show considerably reduced post-burn-in decay, retaining 75% and 90% of their initial and post-burn-in efficiencies after 3000 h of operation with maximum power point tracking (MPPT) under high power of ultraviolet (UV)-containing continuous light exposure.

perovskite-substrate interface↗

Optimizing Microenvironment of Asymmetric N,S-Coordinated Single-Atom Fe via Axial Fifth Coordination toward Efficient Oxygen Electroreduction

We report single-atom catalysts (SACs) are attractive candidates for oxygen reduction reaction (ORR). The catalytic performances of SACs are mainly determined by the surrounding microenvironment of single metal sites. Microenvironment engineering of SACs and understanding of the structure–activity relation-ship is critical, which remains challenging. Herein, a self-sacrificing strategy is developed to synthesize asymmetric N,S-coordinated single-atom Fe with axial fifth hydroxy (OH) coordination (Fe-N 3 S 1 OH) embedded in N,S codoped porous carbon nanospheres (Fe-N/S-C). Such unique penta-coordination microenvironment is determined by cutting-edge techonologies aiding of systematic simulations. The as-obtained Fe-;N/S-C exhibits superior catalytic ORR activity, and showcases a half-wave potential of 0.882 V surpassing the benchmark Pt/C. Moreover, theoretical calculations confirmed the axial OH in Fe-N 3 S 1 OH can optimize 3d orbitals of Fe center to strengthen O 2 adsorption and enhance O 2 activation on Fe site, thus reducing the ORR barrier and accelerating ORR dynamics. Furthermore, Fe-N/S-C containing H 2 -O 2 fuel cell performs a high peak power density of 512 mW cm -2 , and Fe-N/S-C based Zn-air batteries show the peak power density of 203 and 49 mW cm -2 in liquid and flexible all-solid-state configurations, respectively. This study offers a new platform for fundamentally understand the axial fifth coordination in asymmetrical planar single-atom metal sites for electrocatalysis.

microenvironment↗

Charged Hole‐Transporting Materials Based on Imidazolium for Defect Passivation in Inverted Perovskite Solar Cells

The hole‐transporting material (HTM) in perovskite solar cells (PSCs) provides an ideal interface with the perovskite layer for hole collection while influencing the perovskite crystalline structure and morphology. This article presents SIM and DIM, two new dopant‐free imidazolium‐based HTMs with charged units accompanied by counter ions that show the potential to function as ionic HTMs and ionic liquid additives and help improve the efficiency and stability of inverted PSCs. DIM‐based PSCs demonstrates exceptional performance with a high‐power conversion efficiency of 19.15%, attributed to improved passivation of perovskite interface defects. Furthermore, these new imidazolium salt‐based HTMs can be manufactured economically, making them a viable option for mass production and PSC commercialization.

Tingare, Yogesh S.↗

Characterizing the Number of Kinesin Motors Bound to Microtubules in the Gliding Motility Assay Using FLIC Microscopy [Book Chapter]

Intracellular transport by kinesin motors moving along their associated cytoskeletal filaments, microtubules, is essential to many biological processes. This active transport system can be reconstituted in vitro with the surface-adhered motors transporting the microtubules across a planar surface. In this geometry, the kinesin-microtubule system has been used to study active self-assembly, to power microdevices, and to perform analyte detection. Fundamental to these applications is the ability to characterize the interactions between the surface tethered motors and microtubules. Further, Fluorescence Interference Contrast (FLIC) microscopy can illuminate the height of the microtubule above a surface, which, at sufficiently low surface densities of kinesin, also reveals the number, locations, and dynamics of the bound motors.

59 BASIC BIOLOGICAL SCIENCES↗

CI/CD Efforts for Validation, Verification and Benchmarking OpenMP Implementations

Software developers must adapt to keep up with the changing capabilities of platforms so that they can utilize the power of High-Performance Computers (HPC), including exascale systems. OpenMP, a directive-based parallel programming model, allows developers to include directives to existing C, C++, or Fortran code to allow node level parallelism without compromising performance. This paper describes our CI/CD efforts to provide easy evaluation of the support of OpenMP across different compilers using existing testsuites and benchmark suites on HPC platforms. Our main contributions include (1) the set of a Continuous Integration (CI) and Continuous Development (CD) workflow that captures bugs and provides faster feedback to compiler developers, (2) an evaluation of OpenMP (offloading) implementations supported by AMD, HPE, GNU, LLVM, and Intel, and (3) evaluation of the quality of compilers across different heterogeneous HPC platforms. With the comprehensive testing through the CI/CD workflow, we aim to provide a comprehensive understanding of the current state of OpenMP (offloading) support in different compilers and heterogeneous platforms consisting of CPUs and GPUs from NVIDIA, AMD, and Intel.

Jarmusch, Aaron↗

Chapter 7: Learning Stable Local Volt/Var Controllers in Distribution Grids

This chapter describes a framework to synthesize provably stable local Volt/Var controllers for distributed energy resources (DERs) in power distribution grids (DGs). The goal is to control the reactive power injections of DERs to improve the system performance as quantified by a generic optimal reactive power flow (ORPF) problem. To achieve this, we jointly design for each DER the control function, which prescribes the reactive power update rule, and the equilibrium function, which approximates the ORPF solutions from local measurements of voltages and powers. We provide conditions on the equilibrium functions and the control parameters ensuring the stability of the closed-loop system. In particular, we discuss the trade-offs between each set of conditions accounting for practical considerations, like fully exploiting the DERs' generation capabilities and reducing the optimality gap. These conditions are then translated into learning constraints on the neural networks' parameters that are enforced in the training phase. We validate our framework with numerical simulations on the IEEE 37-bus network and through a comparison with an optimized version of standard piece wise linear control rules.

closed-loop asymptotic stability↗

Global error analysis of the Chebyshev rational approximation method

The Chebyshev rational approximation method (CRAM) has become a widely adopted method for solving nuclear depletion problems. Therefore, understanding CRAM’s accuracy is important for the safe operation of nuclear power plants. This article performs a global error analysis of CRAM and finds that, as the length of the time step approaches zero, the relative error measured between the exact and CRAM solutions at a fixed end time approaches one and infinity for even and odd orders, respectively; for intermediate time step sizes, a minimum in relative error is observed. Finally, we show that the reason for CRAM’s behavior is that the method is inconsistent. Two best practices for using CRAM, derived from these results, are: (1) use CRAM order 16 or higher, (2) if necessary, increase the CRAM order when multiphysics coupling requires smaller time steps.

97 MATHEMATICS AND COMPUTING↗

A highly efficient and durable air electrode for intermediate-temperature reversible solid oxide cells

Solid oxide cells (SOCs) are considered the most efficient system for reversible conversion between chemical and electrical energy, thus having potential to be an attractive technology for a sustainable energy future. To achieve high round-trip efficiency, highly efficient and durable air electrode materials are needed to minimize energy loss associated with oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Here we report a bi-functional air electrode material, PrBa 0.9 Co 1.96 Nb 0.04 O 5+δ , demonstrating outstanding electrochemical performance (e.g., achieving peak power densities of over 1.5 and 1 W cm –2 , respectively, for Gd 0.1 Ce 0.9 O 1.95 and BaZr 0.1 Ce 0.7 Y 0.1 Yb 0.1 O 3-δ based fuel cells at 600 °C) while maintaining excellent stability (e.g., having a degradation rate of 40 mV per 1,000 h for H 2 O electrolysis cells). Finally, the excellent property of the new electrode is attributed to the improved stability from Nb doping and the enhanced electrocatalytic activity from tuning Ba deficiency, as confirmed by experimental results and computational analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

All-alumina quarter-wave plate coatings fabricated by glancing angle deposition using serial bideposition

Anisotropic phase retarders, used in high power laser facilities to perform polarization smoothing, can be obtained by the glancing angle deposition (GLAD) coating process. Due to its high laser resistance, the coatings are mainly made of silica. Therefore, limited attention has been given to other dielectric materials. Here we present a study on alumina GLAD anisotropic coatings; a material with high laser resistance, higher birefringence and lower environmental sensitivity than silica. Since the anisotropy is related to the coatings microstructure through the deposition angle, samples were coated at angles varying from ± 68° to ± 82° using the serial bideposition technique. They were characterized by ellipsometry, polarimetry, spectrophotometry and electron microscopy. We showed that the highest birefringence is obtained at a deposition angle of ± 76° with an in-plane value of 0.053. Based on these results, a quarter-wave plate at 351 nm was designed as a multilayer with seven pairs of anisotropic layers deposited at ± 76° and isotropic layers deposited at 0°. The fabricated coating exhibited a uniform retardance of 88.51 ± 0.45 nm. The alumina GLAD wave plates presented here, open the door to new possibilities in the laser field and especially in the field of fusion energy.

36 MATERIALS SCIENCE↗

A reinforcement learning approach to long-horizon operations, health, and maintenance supervisory control of advanced energy systems

In this work, we develop a Reinforcement Learning (RL) approach to the supervisory control problem for advanced energy systems, such as novel nuclear reactors and other demand-driven, mission-critical, and component-health-sensitive energy plants. The inclusive problem landscape considered captures the stochastic confluence of plant performance, component health evolution, power demand from the grid, diverse maintenance actions, and operator-defined goals and constraints, all considered over meaningfully long-enough reasoning horizons. Key aspects of the proposed approach are a receding horizon control-inspired technique dictating time- or event-triggered supervisory policy (re-)constructions, as well as additional capability-enabling contributions such as timescale compression, to handle long reasoning horizons and uncertainty in parts of the problem, and practical yet demonstrably-effective handling of hybrid action spaces with continuous and discrete decision variables. The resulting algorithm consists of a simulation-based RL agent constructing stochastic supervisory control policies over nontrivial action spaces and for long horizons, applying the learned policy to the system for a much shorter interval, and perpetually repeating, to construct the next long-horizon policy. That next policy will only be applied, again, for a short interval, yet originally far-in-time events move progressively closer, their associated uncertainty decreases, and new events and aspects enter the reasoning horizon. The proposed methodology bridges fundamental receding horizon concepts with the unequivocally stronger and more scalable reasoning of contemporary RL. Numerical examples using Soft Actor–Critic Deep RL illustrate the operation and efficacy of the proposed technique for a power plant tasked with health-aware load following missions in a dynamic electricity market landscape.

97 MATHEMATICS AND COMPUTING↗