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At least 577 records · Page 32

Electrophotocatalytic perfluoroalkylation by LMCT excitation of Ag(II) perfluoroalkyl carboxylates

Molecular Ag(II) complexes are superoxidizing photoredox catalysts capable of generating radicals from redox-reticent substrates. In this work, we exploited the electrophilicity of Ag(II) centers in [Ag(bpy) 2 (TFA)][OTf] and Ag(bpy)(TFA) 2 (bpy, 2,2′-bipyridine; OTf, CF 3 SO 3 – ) complexes to activate trifluoroacetate (TFA) by visible light–induced homolysis. The resulting trifluoromethyl radicals may react with a variety of arenes to forge C(sp 2 )–CF 3 bonds. This methodology is general and extends to other perfluoroalkyl carboxylates of higher chain length (R F CO 2 – ; R F , CF 2 CF 3 or CF 2 CF 2 CF 3 ). The photoredox reaction may be rendered electrophotocatalytic by regenerating the Ag(II) complexes electrochemically during irradiation. Electrophotocatalytic perfluoroalkylation of arenes at turnover numbers exceeding 20 was accomplished by photoexciting the Ag(II)–TFA ligand-to-metal charge transfer (LMCT) state, followed by electrochemical reoxidation of the Ag(I) photoproduct back to the Ag(II) photoreactant.

Science & Technology - Other Topics↗

fpikachu96/KRED-data

Exploiting nature’s catalysts for non-natural transformations that are inaccessible to chemocatalysis is highly desirable but challenging. On the one hand, the widespread nicotinamide-dependent oxidoreductases have not been utilized for single-electron-transfer-induced bimolecular cross-couplings; on the other, the addition of catalytic asymmetric radical conjugate to terminal alkenes remains a challenge owing to strong racemic background reaction and unselective termination of prochiral radical species. Here we report a chemomimetic biocatalysitic approach for construction of alpha-carbonyl stereocentres via an unnatural intermolecular conjugate addition of N-(acyloxy)phthalimides-derived radicals with acceptor-substituted terminal alkenes, by combination of visible-light excitation and nicotinamide-dependent ketoreductases (KREDs). Based on protein crystal structure, we engineered KREDs via a semi-rational mutagenesis strategy to improve reaction outcomes with a small and high-quality variants library. Mechanistic investigations combining wet experiments, crystallographic studies and computational simulations demonstrate that the repurposed biocatalyst can suppress racemic background reaction and unselected side reactions, yielding enantioselectivity that is challenging to achieve by chemocatalysis.

Huang, Xiaoqiang↗

Data for Photoenzymatic Enantioselective Intermolecular Radical Hydroamination

Since the discovery of Hofmann–Löffler–Freytag reaction more than 130 years ago, both the structure and reactivity of nitrogen-centred radicals have been widely studied. Nevertheless, catalytic enantioselective intermolecular radical hydroamination remains a challenge due to the existence of side reactions, the short lifetime of nitrogen-centred radicals and lack of understanding of the fundamental catalytic steps. In the laboratory, nitrogen-centred radicals are produced with radical initiators, photocatalysts or electrocatalysts. In contrast, their generation and reaction are unknown in nature. Here we report a pure biocatalytic system for the photoenzymatic production of nitrogen-centred radicals and enantioselective intermolecular radical hydroaminations by successfully repurposing an ene-reductase through directed evolution. These reactions progress efficiently at room temperature under visible light without any external photocatalysts and exhibit excellent enantioselectivities. A detailed mechanistic study reveals that the enantioselectivity originates from the radical-addition step while the reactivity originates from the ultrafast photoinduced electron transfer from reduced flavin mononucleotide to nitrogen-containing substrates.

Catalysis↗

Layer-wise Imaging Dataset from Powder Bed Additive Manufacturing Processes for Machine Learning Applications (Peregrine v2022-10)

This release consists of six datasets which together include multi-modal layer-wise powder bed images from two different powder bed printing technologies. These datasets are designed primarily to facilitate the development and testing of new computer vision and machine learning based anomaly and defect detection algorithms. The authors provide both training data with corresponding ground truth pixel masks and evaluation data with corresponding baseline prediction pixel masks made by a trained neural network. The laser powder bed fusion (L-PBF) datasets are sourced from EOS M290 and AddUp FormUp 350 printers and the binder jet (BJ) dataset is sourced from an ExOne M-Flex printer. The materials represented in these datasets include 17-4 PH Stainless Steel, DMREF, Inconel 718, Maraging Steel, and H13 Steel. The sensor imaging modalities represented include visible-light (VL), temporally-integrated (i.e., long duration exposure) near-infrared (TI-NIR), and wide-band infrared (IR).

36 MATERIALS SCIENCE↗

Layer-wise Imaging Dataset from Powder Bed Additive Manufacturing Processes for Machine Learning Applications (Peregrine v2022-10.1)

This release consists of six datasets which together include multi-modal layer-wise powder bed images from two different powder bed printing technologies. These datasets are designed primarily to facilitate the development and testing of new computer vision and machine learning based anomaly and defect detection algorithms. The authors provide both training data with corresponding ground truth pixel masks and evaluation data with corresponding baseline prediction pixel masks made by a trained neural network. The laser powder bed fusion (L-PBF) datasets are sourced from EOS M290 and AddUp FormUp 350 printers and the binder jet (BJ) dataset is sourced from an ExOne M-Flex printer. The materials represented in these datasets include 17-4 PH Stainless Steel, GammaPrint-700, Inconel 718, Maraging Steel, and H13 Steel. The sensor imaging modalities represented include visible-light (VL), temporally-integrated (i.e., long duration exposure) near-infrared (TI-NIR), and wide-band infrared (IR). To download the dataset: (1) Create a Globus account. (2) Create a Globus Endpoint on your computer. (3) Transfer the dataset from the OLCF DOI-DOWNLOADS Collection to your Collection. Common troubleshooting steps: (a) Confirm that the transfer is going from OLCF DOI-DOWNLOADS to your Collection. (b) Create an exception for Globus in your antivirus software so that it can create an Endpoint. (c) Manually create a Globus access directory (where the data will be downloaded) by going to the Preferences > Access tab.

36 MATERIALS SCIENCE↗

A Co-Registered In-Situ and Ex-Situ Tensile Properties Dataset from a Laser Powder Bed Fusion Additive Manufacturing Process (Peregrine v2023-11)

This release contains a co-registered in-situ and ex-situ Peregrine dataset from five Concept Laser M2 Laser Powder Bed Fusion (L-PBF) stainless steel 316L builds containing 6,299 SS-J3 individually tracked tensile coupons. These data were collected at the Manufacturing Demonstration Facility (MDF) located at Oak Ridge National Laboratory (ORNL). The dataset includes layer-wise visible-light in-situ imaging data, the laser scan paths and parameters, in-situ temporal sensor data, room-temperature static tensile test results, and the target part geometries. Additionally, anomaly detections produced by a modified Dynamic Segmentation Convolutional Neural Network (DSCNN) are provided.

36 MATERIALS SCIENCE↗

A Co-Registered In-Situ and Ex-Situ Dataset from a Laser Powder Bed Fusion Additive Manufacturing Process (Peregrine v2023-10)

This release contains a co-registered in-situ and ex-situ Peregrine dataset from a single Concept Laser M2 Laser Powder Bed Fusion (L-PBF) stainless steel 316L build. These data were collected at the Manufacturing Demonstration Facility (MDF) located at Oak Ridge National Laboratory (ORNL). The dataset includes layer-wise visible-light in-situ imaging data, the laser scan paths and parameters, in-situ temporal sensor data, X-Ray Computed Tomography (X-CT) scans, pycnometry and tensile test results, etched micrographs from selected locations, and the target part geometries. Additionally, anomaly detections produced by a modified Dynamic Segmentation Convolutional Neural Network (DSCNN) are provided.

36 MATERIALS SCIENCE↗

Single-frame far-field diffractive imaging with randomized illumination

We introduce a single-frame diffractive imaging method called randomized probe imaging (RPI). In RPI, a sample is illuminated by a structured probe field containing speckles smaller than the sample’s typical feature size. Quantitative amplitude and phase images are then reconstructed from the resulting far-field diffraction pattern. The experimental geometry of RPI is straightforward to implement, requires no near-field optics, and is applicable to extended samples. When the resulting data are analyzed with a complimentary algorithm, reliable reconstructions which are robust to missing data are achieved. To realize these benefits, a resolution limit associated with the numerical aperture of the probe-forming optics is imposed. RPI therefore offers an attractive modality for quantitative X-ray phase imaging when temporal resolution and reliability are critical but spatial resolution in the tens of nanometers is sufficient. We discuss the method, introduce a reconstruction algorithm, and present two proof-of-concept experiments: one using visible light, and one using soft X-rays.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Non-resonant Bragg scattering four-wave mixing at near-visible wavelengths in low-confinement silicon nitride waveguides

Quantum state coherent frequency conversion processes—such as Bragg-scattering four-wave mixing (BSFWM)—hold promise as a flexible technique for networking heterogeneous and distant quantum systems. In this Letter, we demonstrate BSFWM within an extended (1.2-m) low-confinement silicon nitride waveguide and show that this system has the potential for near-unity frequency conversion in visible and near-visible wavelength ranges. Using sensitive classical heterodyne laser spectroscopy at low optical powers, we characterize the Kerr coefficient (∼1.55 W −1 m −1 ) and linear propagation loss (∼0.0175 dB/cm) of this non-resonant waveguide system, revealing a record-high nonlinear figure of merit (NFM = γ / α ≈ 3.85 W −1 ) for BSFWM of near-visible light in non-resonant silicon nitride waveguides. We predict how, at high yet achievable on-chip optical powers, this NFM would yield a comparatively large frequency conversion efficiency, opening the door to near-unity flexible frequency conversion without cavity enhancement and resulting bandwidth constraints.

Jaber, Nicholas (ORCID:000900070106809X)↗

X-Ray Radiography and Phase-Contrast Imaging of the Engine Combustion Network Spray B Sprays and Injection

X-ray measurements of diesel sprays from two of the Engine Combustion Network (ECN) Spray B injectors are described. Measurements in these three-hole nozzles complement both visible light measurements of these sprays and previous x-ray measurements of the axial single-hole ECN Spray A injectors. Both axial and lateral motions of the injector needle valve were measured with x-ray phase contrast imaging. Additionally, the liquid mass distribution in room temperature sprays at elevated ambient pressure was determined with x-ray radiography. Measurements of both needle valve motion and spray distribution were performed at both the standard Spray A/B conditions and with selected variations of injection pressure, ambient density, and injection timing. The needle valve motion for the Spray B injectors is quite similar to that of the Spray A injectors, though little lateral motion is seen in either Spray B injector. Compared to the sprays from the Spray A injectors, the sprays from Spray B penetrate more slowly in the near-nozzle region, demonstrate a broader, more uniform distribution in the transverse direction, and are significantly more variable with respect to time. These differences demonstrate the importance of studies with multi-hole nozzles to provide insight into applied diesel combustion.

42 ENGINEERING↗

Fluid Flow Observations of The Spray Near-Field Using High-Speed X-Ray Imaging

Sprays are important to may industrial processes, but the near-field region where spray formation takes place is difficult to visualize and characterize through visible light imaging because this region is typically optically dense. X-ray imaging is one technique that can penetrate this optically dense region and provide unique observations of the spray formation process. This study uses high-speed white beam X-ray imaging conducted at the Advanced Photon Source to capture spray formation dynamics from a canonical airblast atomizer. In this work, a range of momentum flux ratios are visualized by varying the gas flow rate while the liquid flow rate is held constant. The use of X-rays show overlapping flow structures including bags, ligaments, mushrooms, and webs. Air bubbles are captured within the liquid regions, and a very dynamic crown forms at the liquid needle exit at higher momentum flux ratios. Finally, at the highest momentum flux ratios, air bubbles and liquid droplets are observed migrating upstream in the center of the crown, and this motion is attributed to a toroidal recirculation cell at the nozzle exit.

47 OTHER INSTRUMENTATION↗

Photocatalytic Material Surfaces for SARS-CoV-2 Virus Inactivation

Severe acute respiratory syndrome coronavirus 2 (SARS-COV-2) can be spread through close contact or through fomite mediated transmission. This study details the fabrication and analysis of a photocatalyst surface which can rapidly inactivate SARS-COV-2 to limit spread of the virus by fomite mediated transmission. The surface being developed at Sandia for this purpose is a minimally hazardous Ag-Ti0 2 nanomaterial which is engineered to have high photocatalytic activity. Initial results at Sandia California in a BSL-2 safe surrogate virus- Vesicular Stomatitis Virus (VSV) show a significant difference between the photocatalyst material under exposure to visible light than controls. Additionally, UV-A light (365 nm) was found to eliminate SARS-COV-2 after 9 hours on all tested surfaces with irradiance of 15 mW/cm 2 equivalent to direct circumsolar irradiance.

59 BASIC BIOLOGICAL SCIENCES↗

MOCVD Growth and Characterization of ZnSnN 2

Since the first few reports of its synthesis in 2011 and 20121-3, interest in ZnSnN 2 for diverse applications, including photovoltaics1,3,4, visible light photocatalysis5, and optoelectronics, has been growing. Novel nitride-based LED device designs promise high gains in efficiency at emission wavelengths into the green, amber and even red.6-8 Their realization requires the precise insertion of an ultrathin layer of ZnGeN 2 or ZnSnN 2 into the active region of an InGaAs-GaAs LED structure. While thin films of ZnSnN 2 have been synthesized by RF sputtering1,9 and by MBE 2,10,11, and thin films of ZnGeN 2 , ZnSiN 2 and their alloys by MOCVD, the synthesis of ZnSnN 2 thin films by MOCVD has not yet been reported. It is a challenging goal, given the narrow temperature window between efficient activation of ammonia and the thermal decomposition of ZnSnN 2 at near-atmospheric pressures. We report here the results of studies of ZnSnN 2 films grown on r- and c-plane sapphire substrates, GaN templates on sapphire, and In 0.15 Ga 0.85 N templates on GaN-on-sapphire, at temperatures from 500 °C to 560 °C, using tetramethyltin (TMSn), diethylzinc (DEZn), germane and ammonia. Chamber pressures were varied between 200 and 500 torr. In addition, the ratios of the cation precursors and the total cation-to-anion precursor ratios were varied. Single crystal growth, as evidenced by 2θ-ω x-ray diffraction scans, was achieved on all of these substrates. Wurtzitic (0002) ZnSnN 2 diffraction were observed at 2θ ~ 32.90 for the samples grown on c-sapphire, GaN (0001) and InGaN (0001) templates, and wurtzitic (11-20) peak at 2θ ~ 54.80 for the films grown on r-sapphire. Higher pressures and higher temperatures promoted better crystallinity and more continuous films, as revealed by scanning electron microscopy (SEM) images and 2θ-ω x-ray diffraction peak widths and intensities. Crystal quality was observed to be highly dependent on growth temperature. For example, in one series a 10 °C change in growth temperature resulting in a factor of 15 increase in diffraction peak intensity. SEM images show that films grown on the GaN templates had better uniformity in nucleation than those grown on sapphire. The presence of satellite peaks around the Bragg peak in the XRD 2θ-ω scan for a film grown on a GaN template, and the absence of satellite peaks for the films grown simultaneously on c- and r-sapphire, also indicate superior quality for the film grown on GaN. HAADF-STEM images of films grown on these templates showed smooth interfaces at the film-substrate boundary and show growth rates as high as 167 nm/h, considerably higher than reported previously for MBE growth.9,10 Electron diffraction patterns show single crystallinity. Rocking curves show FWHM as low as 0.100. RMS surfaces roughnesses, measured by atomic force microscopy, are of the order of 3 nm for 1µm x 1µm areas. Current work is focusing on optimizing growth on InGaN templates. These templates are promising for their relatively lower lattice mismatch with ZnSnN 2 . Their use is a next step toward producing LED device structures.

Jayatunga, Benthara Hewage Dinushi↗

SULI Research Report Paper

Hybrid-CMOS (hCMOS) nanosecond x-ray imagers are a powerful timeresolved HED (high-energy-density) diagnostic due to their sensitivity to visible light, x-rays, and charged particles. However, significant pseudosinusoidal background oscillations have been observed in these sensors when exposed to an early incident excitation, a phenomenon that has been experimentally linked the sensor’s bond wire inductance. We analyze the oscillations both in the time domain and spatially to account for variations on the pixel level. Both theoretical techniques and analysis of experimental data have shown that the oscillations are a global sensor phenomenon. In addition, we effectively describe the oscillations with a physics-based model, giving further insight into the processes affecting them. This technique allows the hCMOS user to subtract out the oscillations from their measurements and improve accuracy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Roundtable Report: Terahertz and 6G Wireless Communications in Science and Extreme Environments

The main objective of the roundtable is to bring together computer scientists and wireless communications experts from industry, academia, and government to explore the electromagnetic spectrum in the Terahertz (THz) bands for ultra-high-speed short-distance wireless communications in extreme environments. This new generation of THz wireless communications is the key to future machine-to-machine communications critical for the mass deployment of an intelligent Internet of Things (IoT). The roundtable discussion explores THz and 6G wireless technologies along with Visible Light Communications (VLC), intelligent reflection surfaces, free-space quantum and optical communications, and nano communications. The roundtable considers the suitability of these technologies for extreme environments from the nanoscale to the mesoscale for the following: scientific facilities and associated instruments, as well as industry, and manufacturing. Such use cases are not traditionally the primary customer of commercial wireless networks which are focused on personal broadband voice and data communications. Finally, the discussion identifies high-level opportunities and challenges for leveraging THz and 6G wireless communications and related Artificial Intelligence (AI) that can catalyze the advancement of the development of hyperconnected smart scientific instruments and facilities.

97 MATHEMATICS AND COMPUTING↗

High-Energy X-ray Diffraction Microscopy for Nuclear Forensics FY2022 Project Report

Morphological information on nuclear material has been identified using visible light and scanning electron microscopy. These identify qualitative differences in particle morphology. Three-dimensional imaging of materials through alternating scanning electron microscopy imaging and focused ion beam milling has also been used. Unfortunately, these techniques are time- and labor-intensive, with significant sample preparation required and lengthy analysis times. Further, the resulting 3D images are qualitative, require manual identification, and do not capture statistically-representative populations. High energy X-ray 3D imaging using a direct-beam or diffracted-beam (High-Energy Diffraction Microscopy) have been developed at the Advanced Photon Source and can produce quantitative information on grains (phase, location, etc.) and pores (size distribution, sphericity) in a material. These techniques require only minutes to characterize a sample volume and are non-destructive, thus suitable for a wide range of existing samples and for confirmatory analyses to be carried out using conventional microscopy techniques. In this first year of the project, all uranium oxide samples were synthesized and characterized using conventional analyses by the analytical chemistry laboratory. Conventional analysis methods included powder x-ray diffraction, scanning electron microscopy, impurity analysis via inductively coupled plasma mass spectrometry, and infrared spectroscopy. Impurity analysis shows a drop in boron content from UO 3 to the lowest U 3 O 8 calcination temperature, but otherwise no appreciable difference in any sample. Analysis of diffraction data shows a flip of peaks from UO 3 dominated for the 600 °C calcined sample to U 3 O 8 dominated at 700 °C and 800 °C. Analysis of scanning electron microscopy images shows that with increased calcination temperature the size distribution of particles seems to increase and broaden. Both of these last findings are in line with previously published data, though this work used significantly fewer particles to simply show similar trends instead of getting truly quantitative particle analysis. Infrared analysis similarly shows ingrowth of U 3 O 8 as calcination temperature is increased, along with depression of peaks associated with UO 3 and water. Samples were prepared for analysis at the Advanced Photon Source at beamline 1-ID. It is anticipated that analysis will occur in November of 2022. AI/ML techniques to de-noise data coming out of 1-ID during the analyses was also developed during this time using previously gathered data. Preliminary results using a self-supervision technique called Noise2Selfshow good de-noising of data. Once the uranium oxide samples are analyzed, real data will be used to test the de-noising and other AI/ML techniques that may be developed in the second year of the project.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Advanced Collision Detection and Site Monitoring for Avian and Bat Species for Offshore Wind Energy (Final Technical Report)

This final technical report summarizes the outcomes from a project that aimed to design, build, and test a persistent and autonomous monitoring system for avian and bat collisions with offshore wind turbines blades and structures. The system comprises four primary sensor modules: 1) on-blade sensor modules for collision detection and dual-vision image capture on each blade with both visible light and near-infrared imagers; 2) additional on-blade collision sensors mounted further from the root; 3) a nacelle-mounted unit including a 360º camera and ultrasonic microphone array; and, 4) an on-blade, high-performance infrared camera module. Primary targeted outcomes were high sensitivity for the detection of blade strikes from bats and small birds, and automatically captured visual confirmation of the striking object; these features are critical for monitoring offshore wind turbine installations, where ground-based methods are not viable. In addition, local recording will provide a long-term sensor recording database. Following laboratory validation, field testing was conducted on an operational wind turbine in collaboration with the National Wind Technology Center at the NREL Flatirons campus over two planned field tests.

17 WIND ENERGY↗

Multiport High-pressure Fluid Cell (MHPFC) for Photon and Electron Beams

A multiport high-pressure fluid cell was developed based on an engineered thin film membrane solution with a reinforced frame of boron-doped silicon, optimized to withstand better pressure with an increase of 17.6% in average burst pressure over similar membranes without frame. The novel cells (patent pending) have 8 microfluidic ports, two intra-cavity electrodes and two pressure sensors on a 8 mm x 8 mm Si chip. The prototypes resisted up to 60 bar with 50-nm-thick silicon nitride membranes of size 70 nm x 70 nm. The cells can be used for testing reactions in fluids in medium-high pressure (up to 300 bar) using X-rays (primary application), electron beams, IR or visible light. Improvements in the pressure sensing setup and customization for applications are supposed to follow.

36 MATERIALS SCIENCE↗