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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 217 records · Page 12

Antarctic O3 - Chemical mechanisms for the spring decrease

Chemical explanations for the spring decline of Antarctic O3 involve reactions of ClO or interactions between BrO and ClO. Reaction schemes involving Br radicals have the highest efficiency for removal of O3. The chemical mechanisms require low levels of NO(x). Recent cooling of the stratosphere may have triggered formation of HNO3 monohydrate, removing NO(x) and setting the stage for enhanced loss of ozone over Antarctica.

Mcelroy, Michael B.↗

Adaptive elasticity policies for staging-based in situ visualization

In situ processing aims to alleviate the growing gap between computation and I/O capabilities by performing data processing close to the data source. In situ processing is widely used to process data generated by multiple data sources, including observation data from edge devices or scientific observational facilities and the simulation data generated by scientific computation on a high-performance computing (HPC) platform. For a scientific workflow that is run on an HPC platform and composed of a simulation program and an in situ data analytics or visualization (abbreviated as ana/vis) task, there is an implicit assumption that the computing resources assigned to the workflow keep static during the workflow execution. However, with the converging trend between the HPC and cloud computing platform, running the in situ ana/vis task in an elastic way is promising to decrease its overhead and improve its resource utilization rate. Resource elasticity represents the ability to change resource configurations such as the number of computing nodes/processes during workflow execution. An elastic job may dynamically adjust resource configurations; it may use a few resources at the beginning and more resources toward the end of the job when interesting data appear. However, it is hard to predict a priori how many computing nodes/processes need to be added/removed during the workflow execution to adapt to changing workflow needs. How to efficiently guide elasticity operations, such as growing or shrinking the number of processes used for in situ analysis during workflow execution, is an open-ended research question. In this article, we present adaptive elasticity policies that adopt workflow runtime information collected during workflow execution to predict how to trigger the addition/removal of processes in order to minimize in situ processing overhead. Taking in situ visualization tasks as an example, we integrate the presented elasticity policies into a staging-based elastic workflow and evaluate its efficiency in multiple elasticity scenarios. Compared with the situation without elasticity or with a static elasticity policy that uses a fixed number of processes for each rescaling operation, the adaptive elasticity policy can save overhead in finding a proper resource configuration and improve resource utilization efficiency. Furthermore, one experiment illustrates that the adaptive elasticity policy saves 41% of core-hours compared with the situation without the resource elasticity.

97 MATHEMATICS AND COMPUTING↗

Real-Time Anomaly Detection for Beyond Standard Model Searches in ProtoDUNE Horizontal Drift

This paper summarizes work conducted throughout a SULI internship at Fermi National Accelerator Laboratory focused on building an unsupervised machine learning model for real-time anomaly detection in ProtoDUNE Horizontal Drift. Using simulated data, we trained an autoencoder model on a pure cosmic dataset, and evaluated it on both cosmic and neutrino events---making the model an anomaly detector. The goal was to make a model which matches or exceeds the current ADC Simple Window trigger algorithm so that our model can perform at the same rate but provide sensitivity to potential beyond-the-Standard-Model (BSM) signatures. In the end, we were able to construct a model which slightly exceeds the capabilities of the ADC Simple Window while remaining completely unsupervised, achieving $31.9 \pm 0.2$\% ($26.6 \pm 0.2$\%) $\nu$ efficiency at 5 Hz (2 Hz), a 3.6 (3.2) percentage point increase. Additionally, $17.5 \pm 0.3$\% ($18.3 \pm 0.3$\%) of the events that passed the autoencoder at 5 Hz (2 Hz) were missed by the current trigger algorithm. Future work will investigate alternative normalization methods, including quantile transformation, and evaluate the model on ProtoDUNE-HD detector-glitch data if that data becomes available.

Wilson, Cameron C. [Cincinnati U., RWC]↗

Real-Time Anomaly Detection for Beyond Standard Model Searches in ProtoDUNE Horizontal Drift

This paper summarizes work conducted throughout a SULI internship at Fermi National Accelerator Laboratory focused on building an unsupervised machine learning model for real-time anomaly detection in ProtoDUNE Horizontal Drift. Using simulated data, we trained an autoencoder model on a pure cosmic dataset, and evaluated it on both cosmic and neutrino events---making the model an anomaly detector. The goal was to make a model which matches or exceeds the current ADC Simple Window trigger algorithm so that our model can perform at the same rate but provide sensitivity to potential beyond-the-Standard-Model (BSM) signatures. In the end, we were able to construct a model which slightly exceeds the capabilities of the ADC Simple Window while remaining completely unsupervised, achieving $31.9 \pm 0.2$\% ($26.6 \pm 0.2$\%) $\nu$ efficiency at 5 Hz (2 Hz), a 3.6 (3.2) percentage point increase. Additionally, $17.5 \pm 0.3$\% ($18.3 \pm 0.3$\%) of the events that passed the autoencoder at 5 Hz (2 Hz) were missed by the current trigger algorithm. Future work will investigate alternative normalization methods, including quantile transformation, and evaluate the model on ProtoDUNE-HD detector-glitch data if that data becomes available.

Wilson, Cameron C. [Cincinnati U., RWC]↗

Unexpectedly Strong Auger Recombination in Halide Perovskites

The emergence of halide perovskites for photovoltaic applications has triggered great interest in these materials for solid-state light emission. Higher order electron–hole recombination processes can critically affect the efficiency of such devices. In the present work, the Auger recombination coefficients are computed in the prototypical halide perovskite, CH 3 NH 3 PbI 3 (MAPbI 3 ), using first-principles calculations. It is demonstrated that Auger recombination is responsible for the exceptionally high third-order recombination coefficient observed in experiment. The large Auger coefficient is attributed to a coincidental resonance between the bandgap and interband transitions to a complex of higher-lying conduction bands. It is also found that the distortions of PbI 6 octahedra contribute significantly to the high Auger coefficient, offering potential avenues for materials design.

36 MATERIALS SCIENCE↗

Metal–Organic Framework as a New Type of Magnetothermally‐Triggered On‐Demand Release Carrier

The development of external stimuli‐controlled payload systems has been sought after with increasing interest toward magnetothermally‐triggered drug release (MTDR) carriers due to their non‐invasive features. However, current MTDR carriers present several limitations, such as poor heating efficiency caused by the aggregation of iron oxide nanoparticles (IONPs) or the presence of antiferromagnetic phases which affect their efficiency. Herein, a novel MTDR carrier is developed using a controlled encapsulation method that fully fixes and confines IONPs of various sizes within the metal–organic frameworks (MOFs). This novel carrier preserves the MOF's morphology, porosity, and IONP segregation, while enhances heating efficiency through the oxidation of antiferromagnetic phases in IONPs during encapsulation. It also features a magnetothermally‐responsive nanobrush that is stimulated by an alternating magnetic field to enable on‐demand drug release. The novel carrier shows improved heating, which has potential applications as contrast agents and for combined chemo and magnetic hyperthermia therapy. It holds a great promise for magneto‐thermally modulated drug dosing at tumor sites, making it an exciting avenue for cancer treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural and quantum chemical basis for OCP-mediated quenching of phycobilisomes

Cyanobacteria use large antenna complexes called phycobilisomes (PBSs) for light harvesting. However, intense light triggers non-photochemical quenching, where the orange carotenoid protein (OCP) binds to PBS, dissipating excess energy as heat. The mechanism of efficiently transferring energy from phycocyanobilins in PBS to canthaxanthin in OCP remains insufficiently understood. Using cryo–electron microscopy, we unveiled the OCP-PBS complex structure at 1.6- to 2.1-angstrom resolution, showcasing its inherent flexibility. Using multiscale quantum chemistry, we disclosed the quenching mechanism. Identifying key protein residues, we clarified how canthaxanthin’s transition dipole moment in its lowest-energy dark state becomes large enough for efficient energy transfer from phycocyanobilins. Our energy transfer model offers a detailed understanding of the atomic determinants of light harvesting regulation and antenna architecture in cyanobacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Variability of Basal Melt Beneath the Pine Island Glacier Ice Shelf, West Antarctica

Observations from satellite and airborne platforms are combined with model calculations to infer the nature and efficiency of basal melting of the Pine Island Glacier ice shelf, West Antarctica, by ocean waters. Satellite imagery shows surface features that suggest ice-shelf-wide changes to the ocean s influence on the ice shelf as the grounding line retreated. Longitudinal profiles of ice surface and bottom elevations are analyzed to reveal a spatially dependent pattern of basal melt with an annual melt flux of 40.5 Gt/a. One profile captures a persistent set of surface waves that correlates with quasi-annual variations of atmospheric forcing of Amundsen Sea circulation patterns, establishing a direct connection between atmospheric variability and sub-ice-shelf melting. Ice surface troughs are hydrostatically compensated by ice-bottom voids up to 150m deep. Voids form dynamically at the grounding line, triggered by enhanced melting when warmer-than-average water arrives. Subsequent enlargement of the voids is thermally inefficient (4% or less) compared with an overall melting efficiency beneath the ice shelf of 22%. Residual warm water is believed to cause three persistent polynyas at the ice-shelf front seen in Landsat imagery. Landsat thermal imagery confirms the occurrence of warm water at the same locations.

Bindschadler, Robert↗

Exploring the Interface of Skin-Layered Titanium Fibers for Electrochemical Water Splitting

Water electrolysis is the key to a decarbonized energy system, as it enables the conversion and storage of renewably generated intermittent electricity in the form of hydrogen. However, reliability challenges arising from titanium-based porous transport layers (PTLs) have hitherto restricted the deployment of next-generation water-splitting devices. Here, it is shown for the first time how PTLs can be adapted so that their interface remains well protected and resistant to corrosion across ˜4000 h under real electrolysis conditions. It is also demonstrated that the malfunctioning of unprotected PTLs is a result triggered by additional fatal degradation mechanisms over the anodic catalyst layer beyond the impacts expected from iridium oxide stability. Now, superior durability and efficiency in water electrolyzers can be achieved over extended periods of operation with less-expensive PTLs with proper protection, which can be explained by the detailed reconstruction of the interface between the different elements, materials, layers, and components presented in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spectroscopic Signature of Oxidized Oxygen States in Peroxides

Here, recent debates on the oxygen redox behaviors in battery electrodes have triggered a pressing demand for the reliable detection and understanding of nondivalent oxygen states beyond conventional absorption spectroscopy. Here, enabled by high-efficiency mapping of resonant inelastic X-ray scattering (mRIXS) coupled with first-principles calculations, we report distinct mRIXS features of the oxygen states in Li 2 O, Li 2 CO 3 , and especially, Li 2 O 2 , which are successfully reproduced and interpreted theoretically. mRIXS signals are dominated by valence-band decays in Li 2 O and Li 2 CO 3 . However, the oxidized oxygen in Li 2 O 2 leads to partially unoccupied O-2p states that yield a specific intraband excitonic feature in mRIXS. Such a feature displays a specific emission energy in mRIXS, which disentangles the oxidized oxygen states from the dominating transition-metal/oxygen hybridization features in absorption spectroscopy, thus providing critical hints for both detecting and understanding the oxygen redox reactions in transition-metal oxide based battery materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Operation and performance of the ATLAS tile calorimeter in LHC Run 2

The ATLAS tile calorimeter (TileCal) is the hadronic sampling calorimeter covering the central region of the ATLAS detector at the Large Hadron Collider (LHC). This paper gives an overview of the calorimeter’s operation and performance during the years 2015–2018 (Run 2). In this period, ATLAS collected proton–proton collision data at a centre-of-mass energy of 13 TeV and the TileCal was 99.65% efficient for data-taking. The signal reconstruction, the calibration procedures, and the detector operational status are presented. The performance of two ATLAS trigger systems making use of TileCal information, the minimum-bias trigger scintillators and the tile muon trigger, is discussed. Studies of radiation effects allow the degradation of the output signals at the end of the LHC and HL-LHC operations to be estimated. Finally, the TileCal response to isolated muons, hadrons and jets from proton–proton collisions is presented. The energy and time calibration methods performed excellently, resulting in good stability and uniformity of the calorimeter response during Run 2. The setting of the energy scale was performed with an uncertainty of 2%. The results demonstrate that the performance is in accordance with specifications defined in the Technical Design Report.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Solid-state interphases design for high-safety, high-voltage and long-cyclability practical batteries via ethylene carbonate-free electrolytes

In this study, ethylene carbonate (EC) plays a crucial role in current electrolytes for batteries. However, EC reacts exothermically with the electrode to trigger thermal runaway and undergoes continuous oxidative decomposition at high voltages, hindering it application for next-generation batteries. Here we report a simple and effective strategy to design sulfolane(SL)-based electrolyte with reshaped anions-dominated solvation structure, forming highly stable inorganic-dominated electrode-electrolyte interphases that efficiently stabilize nickel-rich cathode and graphite anode. Compared with the conventional electrolyte, practical pouch-type LiNi 0.8 Co 0.1 Mn 0.1 O 2 |Graphite cell with SL-based electrolyte significantly improve self-generated heat T 1 and thermal runaway triggering T 2 by 9.6 and 42.0 °C, respectively. More surprisingly, the pouch cell with SL-based electrolyte exhibits outstanding capacity retention of 88 % after 1000 cycles charged up to 4.5 V. The study brings new insights for unlocking advanced electrolyte candidates to build next-generation practical safer high-energy batteries.

25 ENERGY STORAGE↗

High precision real-time insertion device and monochromator synchronization at NSLS-II

We report that insertion devices have become the dominant photon source at synchrotron and free electron laser light source facilities the world over. Undulators, characterized by their small deflection parameter, exhibit a high degree of constructive interference in photon production from high energy charged particle beams leading to very high photon rates at specific harmonics of the fundamental frequency with relatively narrow spectral widths. Spectroscopic measurements of interest typically span several of these harmonic widths, which requires precision adjustment of an undulator’s magnetic gap to maintain peak flux within the much narrower bandwidth of a beamline monochromator at the desired energy. High precision insertion device controls are developed at NSLS-II including real-time linked control of monochromator hardware allowing for fast, high precision, hardware triggered, spectroscopic measurements. Furthermore, this fast fly scan method is described, compared statistically for self consistency, and shown to be far superior in both efficiency and accuracy as compared to standard step scan measurements.

36 MATERIALS SCIENCE↗

Supernova neutrino detection in NOvA

The NOvA long-baseline neutrino experiment uses a pair of large, segmented, liquid-scintillator calorimeters to study neutrino oscillations, using GeV-scale neutrinos from the Fermilab NuMI beam. These detectors are also sensitive to the flux of neutrinos which are emitted during a core-collapse supernova through inverse beta decay interactions on carbon at energies of &calO;(10 MeV). This signature provides a means to study the dominant mode of energy release for a core-collapse supernova occurring in our galaxy. We describe the data-driven software trigger system developed and employed by the NOvA experiment to identify and record neutrino data from nearby galactic supernovae. This technique has been used by NOvA to self-trigger on potential core-collapse supernovae in our galaxy, with an estimated sensitivity reaching out to 10 kpc distance while achieving a detection efficiency of 23% to 49% for supernovae from progenitor stars with masses of 9.6 M⊙ to 27 M⊙, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Density wave triggered star formation in grand design spirals

In normal spiral galaxies the arms are the main sites for star formation. This is the cause of their optical contrast compared with the rest of the disc. The spiral structure can be observed as a higher concentration of H2 regions, neutral gas (both atomic and molecular via CO), dust and stars than in the interarm disc. It seens generally accepted that, at least in grand design spirals, there are density waves in the discs. However, several questions are not clear yet and still under discussion. An important question could be termed the triggering dilemma (by analogy with the 'winding dilemma' raised in the forties): Is the enhanced star formation in the spiral arms triggered by the passage of a system of density waves or is it simply due to the presence of a higher column density of gas there? In the present work, we use triggering in the same sense as the moderate to strong triggering defined by Elmegreen (1992), that is to say that star formation in the arms occurs at a rate faster than that in the interarm zone, relative to the available placental gas. Our group has designed several tests to elucidate whether or not star formation is triggered in the arms with respect to the interarm region and we summarize one of them, that of the ratio of the star formation efficiency in the arms divided by that of the interarm zone at the same galactocentric distance which we may call the relative massive star formation efficiency, where the efficiency is defined using the ratio of the mass of stars (evaluated via the H alpha flux) to the mass of neutral gas, atomic plus molecular (which must be measured with the adequate angular resolution). If the relative efficiency is of order unity, the star formation is proportional to the mass of gas, if some kind of induced star formation is present, the relative efficiency should be considerably larger than unity.

Cepa, J.↗

Spontaneously supersaturated nucleation strategy for high reproducible and efficient perovskite solar cells

High-quality perovskite films are predominantly prepared by anti-solvent assisted spin-coating method. How- ever, small device size and narrow operation window limit their applications in practical and scalable production. Here, a spontaneously supersaturated nucleation strategy is developed to fabricate high-quality perovskite films without any antisolvents. The rapid precipitation behavior of the precursor solutions could be triggered by the volatilization of methylamine ethanol at the initial film formation stage, forming uniform and compact intermediate phase films. Mirror-like large area (10 cm × 10 cm) methylammonium lead triiodide (MAPbI 3 ) perovskite films with micrometer-sized grains can be achieved by phase transition via annealing. The average power conversion efficiency (PCE) of 19.4% is achieved for 0.1 cm 2 perovskite solar cells (PSCs). The 1 cm 2 device shows a PCE of 17.57% and retains 96.8% after aging for 39 days in the air with a relative humidity of 5–30%. The perovskite module based on the perovskite films prepared by our strategy exhibits a PCE of 13.13%. Here, the perovskite film fabrication method developed in this work shows high reproducibility of the fabrication process due to the spontaneous nucleation process. Meanwhile, it also exhibits significant potential in the application of scalable solution processing deposition techniques toward the commercialization of PSCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coherent Reaction between Molecular and Atomic Bose-Einstein Condensates: Integrable Model

Here, we solve a model that describes a stimulated conversion between ultracold bosonic atoms and molecules. The reaction is triggered by a linearly time-dependent transition throughout the Feshbach resonance. Our solution predicts a dependence, with a dynamic phase transition, of the reaction efficiency on the transition rate for both atoms-to-molecule pairing and molecular dissociation processes. We find that for the latter process with a linear energy dispersion of atomic modes, the emerging phase can have a thermalized energy distribution of noninteracting bosons with the temperature defined by the rate of the transition. This provides a simple interpretation of the phase transition in terms of the creation of equilibrium Bose-Einstein condensate.

74 ATOMIC AND MOLECULAR PHYSICS↗

Video Event Trigger

Video event trigger (VET) processes video image data to generate trigger signal when image shows significant change like motion or appearance, disappearance, change in color, change in brightness, or dilation of object. System aids in efficient utilization of image-data-storage and image-data-processing equipment in applications in which many video frames show no changes and are wasteful to record and analyze all frames when only relatively few frames show changes of interest. Applications include video recording of automobile crash tests, automated video monitoring of entrances, exits, parking lots, and secure areas.

Williams, Glenn L.↗