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At least 1,657 records · Page 92

Dynamics of Aspen Roots Colonization by Pseudomonads Reveals Strain-Specific and Mycorrhizal-Specific Patterns of Biofilm Formation

Rhizosphere-associated Pseudomonas fluorescens are known plant growth promoting (PGP) and mycorrhizal helper bacteria (MHB) of many plants and ectomycorrhizal fungi. We investigated the spatial and temporal dynamics of colonization of mycorrhizal and non-mycorrhizal Aspen seedlings roots by the P. fluorescens strains SBW25, WH6, Pf0-1, and the P. protegens strain Pf-5. Seedlings were grown in laboratory vertical plates systems, inoculated with a fluorescently labeled Pseudomonas strain, and root colonization was monitored over a period of 5 weeks. We observed unexpected diversity of bacterial assemblies on seedling roots that changed over time and were strongly affected by root mycorrhization. P. fluorescens SBW25 and WH6 stains developed highly structured biofilms with internal void spaces forming channels. On mycorrhizal roots bacteria appeared encased in a mucilaginous substance in which they aligned side by side in parallel arrangements. The different phenotypic classes of bacterial assemblies observed for the four Pseudomonas strains were summarized in a single model describing transitions between phenotypic classes. Our findings also reveal that bacterial assembly phenotypes are driven by interactions with mucilaginous materials present at roots.

59 BASIC BIOLOGICAL SCIENCES↗

EdgeAI: Machine learning via direct attached accelerator for streaming data processing at high shot rate x-ray free-electron lasers

We present a case for low batch-size inference with the potential for adaptive training of a lean encoder model. We do so in the context of a paradigmatic example of machine learning as applied in data acquisition at high data velocity scientific user facilities such as the Linac Coherent Light Source-II x-ray Free-Electron Laser. We discuss how a low-latency inference model operating at the data acquisition edge can capitalize on the naturally stochastic nature of such sources. We simulate the method of attosecond angular streaking to produce representative results whereby simulated input data reproduce high-resolution ground truth probability distributions. By minimizing the mean-squared error between the decoded output of the latent representation and the ground truth distributions, we ensure that the encoding layers and resulting latent representation maintains full fidelity for any downstream task, be it classification or regression. We present throughput results for data-parallel inference of various batch sizes, some with throughput exceeding 100 k images per second. We also show in situ training below 10 s per epoch for the full encoder–decoder model as would be relevant for streaming and adaptive real-time data production at our nation’s scientific light sources.

97 MATHEMATICS AND COMPUTING↗

Merged Observatory Data Files (MODFs): an integrated observational data product supporting process-oriented investigations and diagnostics

A large and ever-growing body of geophysical information is measured in campaigns and at specialized observatories as a part of scientific expeditions and experiments. These collections of observed data include many essential climate variables (as defined by the Global Climate Observing System) but are often distinguished by a wide range of additional non-routine measurements that are designed to not only document the state of the environment but also the drivers that contribute to that state. These field data are used not only to further understand environmental processes through observation-based studies but also to provide baseline data to test model performance and to codify understanding to improve predictive capabilities. To address the considerable barriers and difficulty in utilizing these diverse and complex data for observation–model research, the Merged Observatory Data File (MODF) concept has been developed. A MODF combines measurements from multiple instruments into a single file that complies with well-established data format and metadata practices and has been designed to parallel the development of corresponding Merged Model Data Files (MMDFs). Using the MODF and MMDF protocols will facilitate the evolution of model intercomparison projects into model intercomparison and improvement projects by putting observation and model data “on the same page” in a timely manner. The MODF concept was developed especially for weather forecast model studies in the Arctic. The surprisingly complex process of implementing MODFs in that context refined the concept itself. Thus, this article explains the concept of MODFs by providing details on the issues that were revealed and resolved during that first specific implementation. Detailed instructions are provided on how to make MODFs, and this article can be considered a MODF creation manual.

54 ENVIRONMENTAL SCIENCES↗

rustpix

rustpix is a high-performance, open-source Rust library with first-class Python bindings (via PyO3) for processing pixel-detector data in neutron imaging. It targets time-stamping detectors such as Timepix3 (TPX3) at ORNL's Spallation Neutron Source (VENUS beamline), where each detected neutron deposits charge across a cluster of pixels within a very high-rate event stream (96M+ hits/sec). rustpix parses TPX3 event data in parallel using memory-mapped I/O, offers four interchangeable clustering algorithms (ABS adjacency-based search, DBSCAN, graph/union-find connected components, and a parallel grid method), and extracts weighted, super-resolved centroids to produce neutron-event lists. A streaming architecture lets it process files larger than available memory. rustpix is distributed as a pip-installable Python package (with NumPy integration), Rust crates, a command-line tool, and an interactive GUI; it writes HDF5, Apache Arrow, and CSV; and it is designed to extend to TPX4 and other detector types. Released as open-source under the MIT License.

Zhang, Chen [Oak Ridge National Laboratory (ORNL),↗

OLED with improved light outcoupling

An OLED may include regions of a material having a refractive index less than that of the substrate, or of the organic region, allowing for emitted light in a waveguide mode to be extracted into air. These regions can be placed adjacent to the emissive regions of an OLED in a direction parallel to the electrodes. The substrate may also be given a nonstandard shape to further improve the conversion of waveguide mode and/or glass mode light to air mode. The outcoupling efficiency of such a device may be up to two to three times the efficiency of a standard OLED. Methods for fabricating such a transparent or top-emitting OLED is also provided.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Reinforcement Learning for Load-balanced Parallel Particle Tracing

We explore an online reinforcement learning (RL) paradigm to dynamically optimize parallel particle tracing performance in distributed-memory systems. Our method combines three novel components: (1) a work donation algorithm, (2) a high-order workload estimation model, and (3) a communication cost model. First, we design an RL-based work donation algorithm. Our algorithm monitors workloads of processes and creates RL agents to donate data blocks and particles from high-workload processes to low-workload processes to minimize program execution time. The agents learn the donation strategy on the fly based on reward and cost functions designed to consider processes' workload changes and data transfer costs of donation actions. Second, we propose a workload estimation model, helping RL agents estimate the workload distribution of processes in future computations. Third, we design a communication cost model that considers both block and particle data exchange costs, helping RL agents make effective decisions with minimized communication costs. We demonstrate that our algorithm adapts to different flow behaviors in large-scale fluid dynamics, ocean, and weather simulation data. Our algorithm improves parallel particle tracing performance in terms of parallel efficiency, load balance, and costs of I/O and communication for evaluations with up to 16,384 processors.

Distributed and parallel particle tracing↗

Photocatalytic degradation of cooking fume on a TiO2-coated carbon nanotubes composite filter

Highlights: • The TiO{sub 2}-coated carbon nanotube composite filter was fabricated for treating cooking fume particles. • MWCNTs formed a network-like structure surface layer of composite filter. • The composite filter showed high surface area. • The composite filter was tested in oleic acid decomposition reaction. • Parallel reaction mechanism was attempted to describe oleic acid degradation. A TiO{sub 2}/MWCNTs/Al{sub 2}O{sub 3}/NF (TiO{sub 2} nanoparticles/multi-walled carbon nanotubes /Al{sub 2}O{sub 3}-modified nickel foams) composite filter was prepared through grown of MWCNTs upon Al{sub 2}O{sub 3}-modified nickel foams using chemical vapor deposition (CVD) method and then coated TiO{sub 2} nanoparticles onto MWCNTs using dip-coating method. The MWCNTs forms a network-like structure on the surface layer of composite filter. The BET surface area of TiO{sub 2}/MWCNTs/Al{sub 2}O{sub 3}/NF composite filter is more than 375 times higher than that of the pristine nickel foam. The degradation performance of oil particles was evaluated. Under optimized reaction conditions, 90% of the oleic acid on the filter was decomposed after 25 h. In addition, the effect of reaction temperature and light intensity were studied. Increased reaction temperature and light intensity were found to significantly improve the degradation rate and restrain the formation of refractory product. Furthermore, a parallel reaction kinetic model was adopted for degradation of oleic acid on the composite filter. The composite filter can reduces the accumulation of oil particles on the filter and the energy consumption of the filter. This approach proposes a new way to treat the cooking fume emission at residential building roofs.

54 ENVIRONMENTAL SCIENCES↗

Properties of the fast forward shock driven by the 2012 July 23 extreme coronal mass ejection

Late on 2012 July 23, the STEREO-A spacecraft encountered a fast forward shock driven by a coronal mass ejection (CME) launched from the Sun earlier that same day. The estimated travel time of the disturbance (∼20 hr), together with the massive magnetic field strengths measured within the ejecta (>100 nT), made it one of the most extreme events observed during the space era. In this study, we examine the properties of the shock wave. Because of an instrument malfunction, plasma measurements during the interval surrounding the CME were limited, and our approach has been modified to capitalize on the available measurements and suitable proxies, where possible. We were able to infer the following properties. First, the shock normal was pointing predominantly in the radial direction (n=0.97e{sub r}−0.09e{sub t}−0.23e{sub n}). Second, the angle between n and the upstream magnetic field, θ{sub Bn}, was estimated to be ≈34°, making the shock “quasi-parallel,” and supporting the idea of an earlier “preconditioning” ICME. Third, the shock speed was estimated to be ≈3300 km s{sup −1}. Fourth, the sonic Mach number, M{sub s}, for this shock was ∼28. We support these results with an idealized numerical simulation of the ICME. Finally, we estimated the change in ram pressure upstream of the shock to be ∼5 times larger than the pressure from the energetic particles, suggesting that this cosmic-ray modified shock had not reached steady-state, but instead, had been caught in an early, transient phase in its evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

Efficient Distributed Optimization of Wind Farms Using Proximal Primal-Dual Algorithms: Preprint

This paper presents a distributed approach to perform real-time optimization of large wind farms. Wind turbines in a wind farm typically operate individually to maximize their own performance regardless of the impact of aerodynamic interactions on neighboring turbines. This paper optimizes the overall power produced by a wind farm by formulating and solving a nonconvex optimization problem where the yaw angles are optimized to allow some turbines to operate in misaligned conditions and shape the aerodynamic interactions in a favorable way. The solution of the nonconvex smooth problem is tackled using a proximal primal-dual gradient method, which provably identifies a first-order stationary solution in a global sublinear manner. By adding auxiliary optimization variables for every pair of turbines that are coupled aerodynamically and properly adding consensus constraints into the underlying problem, a distributed algorithm with turbine-to-turbine message passing is obtained; this allows for turbines to be optimized in parallel using local information rather than information from the whole wind farm. This algorithm is computationally light, as it involves closed-form updates. This approach is demonstrated on a large wind farm with 60 turbines. The results indicate that similar performance can be achieved as with finite-difference gradient-based optimization at a fraction of the computational time and thus approach real-time control/optimization.

17 WIND ENERGY↗

Efficient Distributed Optimization of Wind Farms Using Proximal Primal-Dual Algorithms

This paper presents a distributed approach to performing real-time optimization of large wind farms. Wind turbines in a wind farm typically operate individually to maximize their own performance regardless of the impact of aerodynamic interactions on neighboring turbines. This paper optimizes the overall power produced by a wind farm by formulating and solving a nonconvex optimization problem where the yaw angles are optimized to allow some turbines to operate in misaligned conditions and shape the aerodynamic interactions in a favorable way. The solution of the nonconvex smooth problem is tackled using a proximal primal-dual gradient method, which provably identifies a first-order stationary solution in a global sublinear manner. By adding auxiliary optimization variables for every pair of turbines that are coupled aerodynamically, and properly adding consensus constraints into the underlying problem, a distributed algorithm with turbine-to-turbine message passing is obtained; this allows for turbines to be optimized in parallel using local information rather than information from the whole wind farm. This algorithm is computationally light, as it involves closed-form updates. This approach is demonstrated on a large wind farm with 60 turbines. The results indicate that similar performance can be achieved as with finite-difference gradient-based optimization at a fraction of the computational time and thus approaching real-time control/optimization.

17 WIND ENERGY↗

Pathways Following Electron Injection: Medium Effects and Cross-Surface Electron Transfer in a Ruthenium-Based, Chromophore–Catalyst Assembly on TiO 2

Interfacial dynamics following photoexcitation of the water oxidation assembly [((PO 3 H 2 ) 2 bpy) 2 Ru II (bpy-bimpy)Ru II (tpy)(OH 2 )] 4+ , -[Ru a II –Ru b II –OH 2 ] 4+ , on nanocrystalline TiO 2 electrodes, starting from either -[Ru a II –Ru b II –OH 2 ] 4+ or -[Ru a II –Ru b III –OH 2 ] 5+ , have been investigated. Transient absorption measurements for TiO 2 –[Ru a II –Ru b II –OH 2 ] 4+ in 0.1 M HPF 6 or neat trifluoroethanol reveal that electron injection occurs with high efficiency but that hole transfer to the catalyst, which occurs on the electrochemical time scale, is inhibited by local environmental effects. Back electron transfer occurs to the oxidized chromophore on the microsecond time scale. Photoexcitation of the once-oxidized assembly, TiO 2 –[Ru a II –Ru b III –OH 2 ] 5+ , in a variety of media, generates -[Ru a III –Ru b III –OH 2 ] 6+ . The injected electron randomly migrates through the surface oxide structure reducing an unreacted -[Ru a II –Ru b III –OH 2 ] 5+ assembly to -[Ru a II –Ru b II –OH 2 ] 4+ . In a parallel reaction, -[Ru a III –Ru b III –OH 2 ] 6+ formed by electron injection undergoes proton loss giving -[Ru a II –Ru b IV $=$O] 4+ with possible conversion to -[Ru a II –Ru b II –OH 2 ] 4+ by an electrolyte-mediated reaction. In the following slow step, re-equilibration on the surface occurs either by reaction with added Fe III/II or by cross-surface electron transfer between spatially separated -[Ru a II –Ru b IV $=$O] 4+ and -[Ru a II –Ru b II –OH 2 ] 4+ assemblies to give -[Ru a II –Ru b III –OH 2 ] 5+ with a half-time of t 1/2 ~ 68 μs. Finally, these results and analyses show that the transient surface behavior of the assembly and cross-surface reactions play important roles in producing and storing redox equivalents on the surface that are used for water oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Update on Parallel Process Execution in the Next Generation System Analysis Model (NGSAM)

As of the end of 2022, it is estimated that over 90,000 metric tons of heavy metal (MTHM) of spent nuclear fuel (SNF) were stored at various commercial nuclear power reactor sites (both operating and shutdown) across the United States [1]. The Office of Storage and Transportation within the U.S. Department of Energy’s Office of Nuclear Energy is planning for the transportation, storage, and eventual disposal of SNF and high-level radioactive waste (HLW). To aid in this effort and inform decision-makers about the backend of the spent fuel cycle, systems analysis tools capable of analyzing the various options with respect to SNF and HLW management are being used as well as continuously improved to meet the evolving needs of the program. System analysts typically use these tools to vary underlying assumptions (shipping rates, available facilities, start dates, interim storage capacity, etc.) and study the associated system implications such as timing for clearing sites of SNF, various cost elements, transportation infrastructure acquisition needs, etc.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Radiation Tolerant Electronics and Digital Processing for the Phase-1 Read-out Upgrade of the ATLAS Liquid Argon Calorimeters

The ATLAS Liquid Argon calorimeters are designed and built to study proton-proton collisions produced at the LHC at centre-of-mass energies up to 14 TeV. Liquid argon (LAr) sampling calorimeters are employed for all electromagnetic calorimetry in the pseudorapidity region |η|<3.2, and for hadronic calorimetry in the region from |η|=1.5 to |η|=4.9. Although the nominal LHC experimental programme is still in progress, an upgrade of the read-out electronics is being launched to cope with luminosities of up to 3x10{sup 34} cm{sup -2}s{sup -1}, which are beyond the original design by a factor of 3. An improved spatial granularity of the trigger primitives is therefore proposed in order to improve the identification performance for trigger signatures, like electrons, photons, tau leptons, jets, total and missing energy, at high background rejection rates. For the upgrade Phase-1 in 2018, new LAr Trigger Digitizer Boards (LTDB) are being designed to receive higher granularity signals, digitize them on detector and send them via fast optical links to a new LAr digital processing system (LDPS). The LDPS applies a digital filtering and identifies significant energy depositions in each trigger channel. The refined trigger primitives are then transmitted to the first level trigger system to extract improved trigger signatures. The read-out of the trigger signals will process 34000 so-called Super Cells at every LHC bunch-crossing at a frequency of 40 MHz. The new LTDB on-detector electronics is designed to be radiation tolerant in order to be operated for the remaining live-time of the ATLAS detector up to a total luminosity of 3000 fb{sup -1}. For the analog-to-digital conversion (12-bit ADC at 40 MSPS), the data serialization and the fast optical link (5.44 Gb/s) custom components have been developed. They have been qualified for the expected radiation environment of a total ionization dose of 1.3 kGy and a hadron fluence of 6 x 10{sup 13} h/cm{sup 2} with energies above 20 MeV. For the digital components like the ADC, cross-sections for single event effects have been determined. This talk will present R and D results from tests of the radiation tolerant components, the fast data processing electronics and prototypes of the LTDB and LDPS boards. First experience from a Demonstrator setup will be reported, in which about 1/10 of the full Super Cell readout will be equipped with prototype versions of the LTDB and LDPS boards. The Demonstrator will be operated in parallel to the regular ATLAS trigger read-out during the upcoming LHC run. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representations

Due to the growing popularity of laser powder bed fusion (LPBF) as a metal additive manufacturing technique, there is a strong need to be able to accurately predict build outcomes. Full fidelity simulations of this process are not feasible due to the vast range of length and time scales inherent to it. While part-scale codes for simulating residual stress and distortion have shown reasonable predictive capability, they often neglect many aspects of the process occurring over smaller length/time scales, and thus are unable to capture effects of process parameter adjustments or the behavior of fine features. One way of capturing aspects at more refined length scales is through the use of adaptive mesh refinement (AMR). AMR allows for the process to be simulated at scales approaching the physical spatial dimensions without drastically increasing the total degrees of freedom in the simulation. This manuscript describes the implementation of an AMR algorithm within a multiphysics, parallelized finite element code, and its application to the LPBF problem. In this work, part-scale examples are provided where the use of AMR has allowed for higher fidelity thermal and thermomechanical simulations, as compared to experimental measurements. Results from these higher resolution simulations show that while AMR is a necessary component for increased accuracy in a computationally efficient manner, other improvements are also necessary, including handling of the multiple time scales inherent to the problem and the need for improved AM-specific material models.

42 ENGINEERING↗

Molybdenum Carbide Electrocatalyst In Situ Embedded in Porous Nitrogen–Rich Carbon Nanotubes Promotes Rapid Kinetics in Sodium–Metal–Sulfur Batteries

This work is the first report of a molybdenum carbide-based electrocatalyst for sulfur-based sodium metal batteries (SMBs/NMBs). MoC/Mo 2 C is in-situ grown on nitrogen-doped carbon nanotubes in parallel with formation of extensive nanoporosity. Sulfur impregnation (50 wt% S) results in unique triphasic architecture termed MoC/Mo 2 C@PCNT-S. Quasi-solid-state phase transformation to Na 2 S is promoted in carbonate electrolyte, with in-situ time-resolved Raman, XPS and optical analysis demonstrating minimal soluble polysulfides. MoC/Mo 2 C@PCNT-S cathodes delivered among the most promising rate performance characteristics in literature, achieving 987 mAh g -1 at 1 Ag -1 , 818 mAh g -1 at 3 A g -1 , and 621 mAh g -1 at 5 A g -1 . The cells deliver superior cycling stability, retaining 650 mAh g -1 after 1000 cycles at 1.5 Ag -1 , corresponding to 0.028% capacity decay per cycle. High mass loading cathodes (64 wt% S, 12.7 mg cm -2 ) also show cycling stability, with anode degradation due to deep plating/stripping driving capacity decay. Density functional theory (DFT) demonstrates that formation energy of Na 2 S x (1 ≤ x ≤ 4) on surface of MoC/Mo 2 C is significantly lowered compared to analogous redox in liquid. Strong binding of Na 2 S x (1 ≤ x ≤ 4) on MoC/Mo 2 C surfaces results from charge transfer between the sulfur and Mo sites on carbides' surface.

25 ENERGY STORAGE↗

Priority-BF: A Task Manager for Priority-Based Scheduling

The increasing demand for computational resources, particularly in High-Performance Computing environments, necessitates to rethink how we handle job scheduling strategies. This work addresses the challenge of managing concurrent jobs with differing priorities on overloaded parallel systems, where strict QoS constraints are often difficult for users to define. Our solution relies on a qualitative description of priorities and pulls from two key approaches: the Easy-BF algorithm and the Conservative Backfilling algorithms. This solution improves the response time for high-priority jobs by 50% without affecting the overall system utilization. We show its applicability in several critical scenarios such as High-Performance Computing (HPC) resource management and in-situ computing.

Gainaru, Ana [ORNL]↗

Long-term fermented soybean paste improves metabolic parameters associated with non-alcoholic fatty liver disease and insulin resistance in high-fat diet-induced obese mice

Highlights: • LFSP, but not SFSP, reverses HFD-induced NAFLD and insulin resistance in mice. • LFSP suppresses mesenteric fat lipolysis and hepatic lipid uptake. • LFSP enhances insulin sensitivity and adiponectin-mediated anti-inflammatory action. • LFSP suppresses HFD-induced gut permeability leading to attenuated chronic inflammation. • LFSP-derived Bacillus strains attenuates HFD-induced obesity and glucose intolerance. Recently, Korean traditional fermented soybean paste, called Doenjang, has attracted attention for its protective effect against diet-related chronic diseases such as obesity and type 2 diabetes. Long-term fermented soybean pastes (LFSPs) are made by fermentation with naturally-occurring microorganisms for several months, whereas short-term fermented soybean pastes (SFSPs) are produced by shorter-time fermentation inoculated with a starter culture. Here, we demonstrate that administration of LFSP, but not SFSP, protects high-fat diet (HFD)-fed obese mice against non-alcohol fatty liver disease (NAFLD) and insulin resistance. LFSP suppressed body weight gain in parallel with reduction in fat accumulation in mesenteric adipose tissue (MAT) and the liver via modulation of MAT lipolysis and hepatic lipid uptake. LFSP-treated mice also had improved glucose tolerance and increased adiponectin levels concomitantly with enhanced AMPK activation in skeletal muscle and suppressed expression of pro-inflammatory cytokines in skeletal muscle and the liver. LFSP also attenuated HFD-induced gut permeability and lowered serum lipopolysaccharide level, providing an evidence for its probiotic effects, which was supported by the observation that treatment of a probiotic mixture of LFSP-originated Bacillus strains protected mice against HFD-induced adiposity and glucose intolerance. Our findings suggest that the intake of LFSP, but not SFSP, offers protection against NAFLD and insulin resistance, which is an effect of long-term fermentation resulting in elevated contents of active ingredients (especially flavonoids) and higher diversity and richness of Bacillus probiotic strains compared to SFSP.

60 APPLIED LIFE SCIENCES↗

Many-body enhancement of high-harmonic generation in monolayer MoS2

Abstract Many-body effects play an important role in enhancing and modifying optical absorption and other excited-state properties of solids in the perturbative regime, but their role in high harmonic generation (HHG) and other nonlinear response beyond the perturbative regime is not well-understood. We develop here an ab initio many-body method to study nonperturbative HHG based on the real-time propagation of the non-equilibrium Green’s function with the GW self energy. We calculate the HHG of monolayer MoS 2 and obtain good agreement with experiment, including the reproduction of characteristic patterns of monotonic and nonmonotonic harmonic yield in the parallel and perpendicular responses, respectively. Here, we show that many-body effects are especially important to accurately reproduce the spectral features in the perpendicular response, which reflect a complex interplay of electron-hole interactions (or exciton effects) in tandem with the many-body renormalization and Berry curvature of the independent quasiparticle bandstructure.

36 MATERIALS SCIENCE↗