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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8

Trigger Detection for the sPHENIX Experiment via Bipartite Graph Networks with Set Transformer

Trigger (interesting events) detection is crucial to high-energy and nuclear physics experiments because it improves data acquisition efficiency. It also plays a vital role in facilitating the downstream offline data analysis process. The sPHENIX detector, located at the Relativistic Heavy Ion Collider in Brookhaven National Laboratory, is one of the largest nuclear physics experiments on a world scale and is optimized to detect physics processes involving charm and beauty quarks. Furthermore, these particles are produced in collisions involving two proton beams, two gold nuclei beams, or a combination of the two and give critical insights into the formation of the early universe. This paper presents a model architecture for trigger detection with geometric information from two fast silicon detectors. Transverse momentum is introduced as an intermediate feature from physics heuristics. We also prove its importance through our training experiments. Each event consists of tracks and can be viewed as a graph. A bipartite graph neural network is integrated with the attention mechanism to design a binary classification model. Compared with the state-of-the-art algorithm for trigger detection, our model is parsimonious and increases the accuracy and the AUC score by more than 15%.

97 MATHEMATICS AND COMPUTING↗

Gas pore correlations in laser powder bed fusion of Al6061

Additive manufacturing (AM) of metal materials based on powder bed fusion technology is widely used now in many industries. A known limitation of this type of manufacturing is the formation of gas pores in the bulk material. Here we present a combined X-ray imaging and mid-infrared pyrometry study of pore formation in side-by-side tracks of Al6061 for different processing conditions using both in-situ and post-processing analysis. By carefully quantifying the distributions and correlations of pore positions, we show that an existing pore in one track often catalyzes the formation of another pore in an adjacent track. In a raster scan strategy commonly used to construct bulk material, this phenomenon has the result of forming subsurface perforations, or lines of pores transverse to the scanning direction in a rastered patch. If controlled, this effect can be eliminated to improve the yield strength of the build, or exploited to create programmable failures for specific purposes.

36 MATERIALS SCIENCE↗

Growth mechanism of glucose-based hydrochar under the effects of acid and temperature regulation

Improving the tailorability of hydrochar synthesis is an effective way to enhance its performance and utilization efficiency. In this study, the growth rate, morphology, and molecular structure of hydrochar were controlled by regulating the pH and temperature of the hydrothermal carbonization process. Growth process analysis indicates that hydrochar has three growth periods: induction, rapid, and stable growth periods. It is mainly controlled by 5-hydroxymethylfurfural (HMF), which is formed by converting glucose and its transformation products. Further, the regulation of acid can significantly shorten the induction period of hydrochar, even under low-temperature conditions (<180 °C), and increase the growth rate of hydrochar. However, the degree of hydrochar adhesion varies: the lower the temperature, the greater the degree of its adhesion. Molecular structural analysis demonstrates that hydrochar mainly consists of furan structural domains and aromatic clusters, and its surface is rich in oxygen-containing functional groups. The degree at which hydrochar was aromatized was improved by increasing the reaction temperature (160–220 °C); whereas the regulation of acid reduced it and increased the content of oxygen-containing functional groups on the hydrochar surface. Based on these results, it is proposed that hydrochar formation has five stages and three growth periods with or without acid regulation.

59 BASIC BIOLOGICAL SCIENCES↗

Design and structural assessment of the Spallation Neutron Source 2.0 MW target

The Proton Power Upgrade (PPU) project is underway at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. The project will double the proton accelerator power from 1.4 MW to 2.8 MW, increase power to the First Target Station (FTS), and enable a future Second Target Station (STS). The power increase partly comes from raising proton energy from 1.0 GeV to 1.3 GeV. The STS will operate at 0.7 MW at 15 Hz when completed. Until then, PPU will provide the capability to operate the FTS at 2.0 MW at 60 Hz. Maximum power at the FTS to date has been 1.4 MW at 60 Hz with 1.0 GeV protons. A new mercury target module design to operate reliably under PPU conditions has been completed after a multi-year effort. The design philosophy and assessment of the structural analysis are described here. This target underwent an unprecedented design and analysis process for SNS using the latest engineering techniques and incorporating years of operating lessons and outcomes from R&D to meet structural design criteria. Finally, it also incorporates high-flow gas injection to further mitigate pulse fatigue stresses as well as cavitation damage to the mercury vessel.

47 OTHER INSTRUMENTATION↗

Enabling scientific machine learning in MOOSE using Libtorch

A neural-network-based machine learning interface has been developed for the Multiphysics Object-Oriented Simulation Environment (MOOSE). The interface relies on Libtorch, the C++ front-end of PyTorch, and enables an online interaction between modern machine learning algorithms and all the existing simulation, modeling, and analysis processes available in MOOSE. New capabilities in MOOSE include the native generation and training of artificial neural networks together with options to load pretrained neural networks in TorchScript format. Furthermore, the MOOSE stochastic tools module (MOOSE-STM) has been enhanced with neural network-based surrogate and reduced-order model generation options for efficient stochastic analyses. Lastly, a reinforcement learning capability has been added to MOOSE-STM for the interactive control and optimization of complex multiphysics problems.

97 MATHEMATICS AND COMPUTING↗

Production of β-ketoadipic acid from glucose in Pseudomonas putida KT2440 for use in performance-advantaged nylons

Biomass-derived chemicals can offer unique chemical functionality relative to petroleum-derived building blocks. To this end, here we report that β-ketoadipic acid (βKA), a C6 diacid with a β-ketone group, can be used as a performance-advantaged replacement for adipic acid in a nylon-6,6 analog. Building on our previous efforts to produce shikimate-derived products from carbohydrates, Pseudomonas putida KT2440 is engineered to produce βKA from glucose, achieving a 26 g/L titer. Following purification, βKA imparts an increase of 69 degrees C above the nylon-6,6 glass transition temperature and 20% reduced water permeability, equivalent to nylon-6,10. Molecular simulations predict that the enhanced thermal properties result from rigidity introduced by the β-ketone. Process analysis predicts that βKA can be produced for US$1.94/kg from sugars, requiring 63% less energy and emitting 43% less greenhouse gases than fossil-based adipic acid. Overall, this study illustrates the potential for βKA to serve as a useful building block for bio-based polymers.

09 BIOMASS FUELS↗

Absolute contrast estimation for soft X-ray photon fluctuation spectroscopy using a variational droplet model

Abstract X-ray photon fluctuation spectroscopy using a two-pulse mode at the Linac Coherent Light Source has great potential for the study of quantum fluctuations in materials as it allows for exploration of low-energy physics. However, the complexity of the data analysis and interpretation still prevent recovering real-time results during an experiment, and can even complicate post-analysis processes. This is particularly true for high-spatial resolution applications using CCDs with small pixels, which can decrease the photon mapping accuracy resulting from the large electron cloud generation at the detector. Droplet algorithms endeavor to restore accurate photon maps, but the results can be altered by their hyper-parameters. We present numerical modeling tools through extensive simulations that mimic previous x-ray photon fluctuation spectroscopy experiments. By modification of a fast droplet algorithm, our results demonstrate how to optimize the precise parameters that lift the intrinsic counting degeneracy impeding accuracy in extracting the speckle contrast. These results allow for an absolute determination of the summed contrast from multi-pulse x-ray speckle diffraction, the modus operandi by which the correlation time for spontaneous fluctuations can be measured.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Directly Embedded Ni3S2/Co9S8@S-Doped Carbon Nanofiber Networks as a Free-Standing Anode for Lithium-Ion Batteries

Transition metal sulfides as electrode materials for lithium-ion batteries have attracted significant research attention due to their high theoretical capacity, excellent redox reversibility, and earth abundance. However, this material family still suffers from poor conductivity and experiences huge volume changes. Here, we demonstrate a facile and scalable electrospinning method to prepare Ni3S2 and Co9S8 nanoparticles embedded in sulfur doped carbon nanofiber networks as a free-standing anode material for lithium ion batteries. Similar to literature findings, the coupling of two different metal sulfides indeed synergistically promoted the electrochemical performance. Embedding them within individual carbon nanofibers not only enhances the intrinsic conductivity, but also provides a highly stable structure, which results in excellent battery performance. Furthermore, the individual carbon nanofibers intertwine with each other to form a free-standing 3D nanofiber network which acts as a freeway network for fast electron transfer and the pores between fibers allow easy penetration of the electrolyte, namely easy lithium ion access to active nanoparticles. When directly applied as the anode in lithium ion batteries, the free-standing nanofiber mat bypassed all slurry making steps and showed excellent cycling stability with a high specific capacity of 528 mA h g-1 after 200 cycles at a current density of 300 mA g-1. Good rate capability was also obtained. Additionally, the charge storage process analysis indicated that the pseudocapacitive behavior of the material is attributed to its good performance. This work introduces a facile strategy to simultaneously and in situ generate Co9S8 and Ni3S2 nanoparticles within a S-doped carbon fiber matrix via facile electrospinning followed by a one-step heating procedure. It is demonstrated that the free-standing transition bimetallic sulfide nanofibers prepared are very promising for light and small battery applications.

ADVANCED PROPULSION SYSTEMS,ENERGY STORAGE↗

Comparison of edge turbulence characteristics between DIII-D and C-Mod simulations with XGC1

The physical processes taking place at the separatrix and scrape-off layer regions are crucial for the operation of tokamaks as they govern the interaction of hot plasma with the vessel walls. Numerical modeling of the edge with state-of-the-art codes attempts to elucidate the complex interactions between neoclassical drifts, turbulence, poloidal and parallel flows that control the physical set-up of the SOL region. Here, we present post-processing analysis of simulation results from the gyrokinetic code XGC1, comparing and contrasting edge turbulence characteristics from a simulation of the DIII-D tokamak against a simulation of the Alcator C-Mod tokamak. We find that the equilibrium ExB flux across the separatrix has a similar poloidal pattern in both discharges which can be explained by rB-drifts and trapped ion excursions. Furthermore, collisionality is noted to play a major role in the way that it prevents local charge accumulations from having more global effects in the C-Mod case. In both cases, turbulent electron heat flux is observed to be higher than the ion one and is possibly related to the need of electrons to maintain quasineutrality through the only channel available to them for exiting the confinement. By Fourier analysis, we identify turbulent frequencies and growth rates of the dominant mode in both simulations. In the case of C-Mod, these numbers point to the presence of a drift wave. In the DIII-D case, further linear simulations with the Gene code reveal a trapped electron mode. Furthermore, using a blob detection and tracking tool, we present the amplitude and size distributions of the blobs from both simulations. The amplitude distributions are in qualitative agreement with experimental observations while the size distributions are consistent with the fact that most of the blobs are not connecting to the divertor plates and suggest that they are generated by the shearing of the turbulent modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Outlook for artificial intelligence and machine learning at the NSLS-II

Abstract We describe the current and future plans for using artificial intelligence and machine learning (AI/ML) methods at the National Synchrotron Light Source II (NSLS-II), a scientific user facility at the Brookhaven National Laboratory. We discuss the opportunity for using the AI/ML tools and techniques developed in the data and computational science areas to greatly improve the scientific output of large scale experimental user facilities. We describe our current and future plans in areas including from detecting and recovering from faults, optimizing the source and instrument configurations, streamlining the pipeline from measurement to insight, through data acquisition, processing, analysis. The overall strategy and direction of the NSLS-II facility in relation to AI/ML is presented.

97 MATHEMATICS AND COMPUTING↗

The LSST DESC data challenge 1: generation and analysis of synthetic images for next-generation surveys

Data Challenge 1 (DC1) is the first synthetic data set produced by the Rubin Observatory Legacy Survey of Space and Time (LSST) Dark Energy Science Collaboration (DESC). DC1 is designed to develop and validate data reduction and analysis and to study the impact of systematic effects that will affect the LSST data set. DC1 is comprised of r -band observations of 40 deg 2 to 10 yr LSST depth. In this paper, we present each stage of the simulation and analysis process: (a) generation, by synthesizing sources from cosmological N -body simulations in individual sensor-visit images with different observing conditions; (b) reduction using a development version of the LSST Science Pipelines; and (c) matching to the input cosmological catalogue for validation and testing. We verify that testable LSST requirements pass within the fidelity of DC1. We establish a selection procedure that produces a sufficiently clean extragalactic sample for clustering analyses and we discuss residual sample contamination, including contributions from inefficiency in star–galaxy separation and imperfect deblending. We compute the galaxy power spectrum on the simulated field and conclude that: (i) survey properties have an impact of 50 per cent of the statistical uncertainty for the scales and models used in DC1; (ii) a selection to eliminate artefacts in the catalogues is necessary to avoid biases in the measured clustering; and (iii) the presence of bright objects has a significant impact (2σ–6σ) in the estimated power spectra at small scales (ℓ > 1200), highlighting the impact of blending in studies at small angular scales in LSST.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

SHαDE: survey description and mass–kinematics scaling relations for dwarf galaxies

ABSTRACT The Study of H α from Dwarf Emissions (SHαDE) is a high spectral resolution (R = 13 500) H α integral field survey of 69 dwarf galaxies with stellar masses 106 < M⋆ < 109 M⊙. The survey used FLAMES on the ESO Very Large Telescope. SHαDE is designed to study the kinematics and stellar populations of dwarf galaxies using consistent methods applied to massive galaxies and at matching level of detail, connecting these mass ranges in an unbiased way. In this paper, we set out the science goals of SHαDE, describe the sample properties, outline the data reduction, and analysis processes. We investigate the log M⋆–log S0.5 mass–kinematics scaling relation, which has previously shown potential for combining galaxies of all morphologies in a single scaling relation. We extend the scaling relation from massive galaxies to dwarf galaxies, demonstrating this relation is linear down to a stellar mass of M⋆ ∼ 108.6 M⊙. Below this limit, the kinematics of galaxies inside one effective radius appears to be dominated by the internal velocity dispersion limit of the H α-emitting gas, giving a bend in the log M⋆–log S0.5 relation. Replacing stellar mass with total baryonic mass using gas mass estimate reduces the severity but does not remove the linearity limit of the scaling relation. An extrapolation to estimate the galaxies’ dark matter halo masses, yields a log Mh–log S0.5 scaling relation that is free of any bend, has reduced curvature over the whole mass range, and brings galaxies of all masses and morphologies on to the virial relation.

Barat, Dilyar↗

EV charging site day-ahead load prediction in a synthetic environment for RL based grid-informed charging

Ensuring grid health in the face of increasing demand for power is an emerging challenge especially due to transportation electrification. A free market approach to influencing electric vehicle (EV) load through grid-informed hourly dynamic pricing is introduced in this work. The setting of charging price is done by a reinforcement learning (RL) agent that learns the complicated dynamics by interacting with a synthetic environment. This synthetic environment is a combination of distribution feeder simulation, EV charger user behavior dynamics, and EV charging simulation. A key module in this synthetic environment involves obtaining the day-ahead charging profile of EV charging stations based on real-world past data. The day-ahead prediction is also useful in other traditional optimizations related to EV charge scheduling. The proposed approach involves using EV charging data from two different past time horizons – one to determine the shape of the daily profile and the other to determine a scaling value to capture actual energy consumption. Real-world charging data over many years from the ACN charging network has been used to demonstrate the ability to predict the day-ahead profile with only charge session data. Both Python and MATLAB have been used for data cleaning, processing, analysis, and prediction.

Suryanarayana, Harish↗

Robust Data-Driven Predictive Run-to-Run Control for Automated Serial Sectioning

This letter presents a one-step predictive run-to-run controller (R2R-MPC) for the automation of mechanical serial sectioning (MSS), a destructive material analysis process. To address the inherent uncertainty and disturbances in the MSS process, a robust closed-loop approach is presented. Here, the robust R2R-MPC models the uncertainty of the MSS process using a linear differential inclusion. As an analytical model of the MSS process is unavailable, the differential inclusion is identified from historical data. The R2R-MPC is posed as an optimization problem that computes incremental changes to the control input which minimize the worst-case material removal errors. This optimization-based controller is combined with a run-to-run controller to provide integral action that rejects constant disturbances and tracks constant reference removal rates. To demonstrate the efficacy of our robust R2R-MPC, we present simulation results which compare the presented controller with a conventional non-robust R2R.

42 ENGINEERING↗

Topological Characterization and Uncertainty Visualization of Atmospheric Rivers

Atmospheric rivers (ARs) are long, narrow regions of water vapor in the Earth's atmosphere that transport heat and moisture from the tropics to the mid-latitudes. ARs are often associated with extreme weather events in North America and contribute significantly to water supply and flood risk. However, characterizing ARs has been a major challenge due to the lack of a universal definition and their structural variations. Existing AR detection tools (ARDTs) produce distinct AR boundaries for the same event, making the risk assessment of ARs a difficult task. Understanding these uncertainties is crucial to improving the predictability of AR impacts, including their landfall areas and associated precipitation, which could cause catastrophic flooding and landslides over the coastal regions. In this work, we develop an uncertainty visualization framework that captures boundary and interior uncertainties, i.e., structural variations, of an ensemble of ARs that arise from a set of ARDTs. We first provide a statistical overview of the AR boundaries using the contour boxplots of Whitaker et al. that highlight the structural variations of AR boundaries based on their nesting relationships. We then introduce the topological skeletons of ARs based on Morse complexes that characterize the interior variation of an ensemble of ARs. We propose an uncertainty visualization of these topological skeletons, inspired by MetroSets of Jacobson et al. that emphasizes the agreements and disagreements across the ensemble members. Through case studies and expert feedback, we demonstrate that the two approaches complement each other, and together they could facilitate an effective comparative analysis process and provide a more confident outlook on an AR's shape, area, and onshore impact.

54 ENVIRONMENTAL SCIENCES↗

High resolution depth profiling using near-total-reflection hard x-ray photoelectron spectroscopy

By adjusting the incidence angle of incoming x rays near the critical angle of x-ray total reflection, photoelectron intensity is strongly modulated due to the variation of x-ray penetration depth. Photoelectron spectroscopy combined with near-total reflection exhibits tunable surface sensitivity, providing depth-resolved information. In this Review, we first describe the experimental setup and specific data analysis process. We then review three different examples that show the broad application of this method. Furthermore, the emphasis is on its applications correlated to oxide heterostructures, especially quantitative depth analyses of compositions and electronic states. In the last part, we discuss the limitations of this technique, mostly in terms of the range of samples that can be studied.

36 MATERIALS SCIENCE↗

Modeling protein structures from predicted contacts with modern molecular dynamics potentials: accuracy, sensitivity, and refinement

Protein structure prediction has become increasingly popular and successful in recent years. An essential step for fragment-free, template-free methods is the generation of a final three-dimensional protein model from a set of predicted amino acid contacts that are often described by interresidue pairwise atomic distances. Here we explore the use of modern, open-source molecular dynamics (MD) engines, which have been continually developed over the last three decades with all-atom Hamiltonians to model biomolecular structure and dynamics, to generate accurate protein structures starting from a set of inferred pairwise distances. Additionally, the ability of MD empirical physical potentials to correct inaccuracies in the predicted geometries is tested. We rigorously characterize the effect of modeling parameters on results, the effect of different amounts of error in the predicted distances on the final structures, and test the ability of post-processing analysis to sort the best models out of a set of statistical replicas. We find that with exact distances and with noisy distances, the method can produce excellent structural models, and that the molecular dynamics force field seems to help correct errors in distance predictions, resisting the effects of applied noise.

Davidson, Russ↗

epicsuite(EAS)

Software, Documentation, Tutorials, Testing data, Example data for processing, analysis, filtering, querying, visualization and otherwise transforming genomic data for scientific analysis and discovery.

Rogers, David H.↗