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At least 1,477 records · Page 82

Big Data Analytics for Scanning Transmission Electron Microscopy Ptychography

Electron microscopy is undergoing a transition; from the model of producing only a few micrographs, through the current state where many images and spectra can be digitally recorded, to a new mode where very large volumes of data (movies, ptychographic and multi-dimensional series) can be rapidly obtained. In this paper, we discuss the application of so-called “big-data” methods to high dimensional microscopy data, using unsupervised multivariate statistical techniques, in order to explore salient image features in a specific example of BiFeO 3 domains. Remarkably, k-means clustering reveals domain differentiation despite the fact that the algorithm is purely statistical in nature and does not require any prior information regarding the material, any coexisting phases, or any differentiating structures. While this is a somewhat trivial case, this example signifies the extraction of useful physical and structural information without any prior bias regarding the sample or the instrumental modality. Further interpretation of these types of results may still require human intervention. Finally, however, the open nature of this algorithm and its wide availability, enable broad collaborations and exploratory work necessary to enable efficient data analysis in electron microscopy.

36 MATERIALS SCIENCE↗

SDSS-IV MaStar: Stellar parameter determination with continuum-supplemented full-spectrum fitting

We present a stellar parameter catalog built to accompany the MaStar Stellar Library, which is a comprehensive collection of empirical, medium-resolution stellar spectra. We constructed this parameter catalog by using a multicomponent χ 2 fitting approach to match MaStar spectra to models generated by interpolating the ATLAS9-based BOSZ model spectra. The total χ 2 for a given model is defined as the sum of components constructed to characterize narrow-band features of observed spectra (e.g., absorption lines) and the broadband continuum shape separately. Extinction and systematics due to flux calibration were taken into account in the fitting. The χ 2 distribution for a given region of model space was sampled using a Markov chain Monte Carlo (MCMC) algorithm, the data from which were then used to extract atmospheric parameter estimates (T eff , log g, [Fe/H], and [α/Fe]), their corresponding uncertainties, and direct extinction measurements. Two methods were used to extract parameters and uncertainties: one that accepts the MCMC’s prescribed minimum-χ 2 result, and one that uses Bayesian inference to compute a likelihood-weighted mean from the χ 2 distribution sampled by the MCMC. Results were evaluated for internal consistency using repeat observations where available and by comparing them with external data sets (e.g., APOGEE-2 and Gaia DR2). Our spectral-fitting exercise reveals possible deficiencies in current theoretical model spectra, illustrating the potential power of MaStar spectra for helping to improve the models. This paper represents an update to the parameters that were originally presented with SDSS-IV DR17. The MaStar parameter catalog containing our BestFit results is available on the SDSS-IV DR17 website as part of version 2 of the MaStar stellar parameter value-added catalog.

79 ASTRONOMY AND ASTROPHYSICS↗

Thermodynamic Features of Benzene-1,2-Diphosphonic Acid Complexes with Several Metal Ions

Among his many contributions to the advancement of f-element chemistry and separation science, Professor Gregory R. Choppin’s research group completed numerous investigations featuring the application of distribution techniques to the determination of metal complexation equilibrium quotients. Most of these studies focused on the chemistry of lanthanide and actinide complexes. In keeping with that tradition, this report discusses the complex formation equilibrium constants for complexes of trivalent europium (Eu3+) with benzene-1,2-diphosphonic acid (H4BzDP) determined using solvent extraction distribution experiments in 0.2 M (Na,H)ClO4 media in the temperature range of 5 – 45 degrees C. Protonation constants for HnBzDP4-n and stoichiometry and stability of BzDP4- complexes with Zn2+, Ni2+, and Cu2+ have also been determined using potentiometric titration (at I = 0.1 M) and 31P NMR spectroscopy. Heats of protonation of HnBzDPn-4 species have been determined by titration calorimetry. From the temperature dependence of the complex Eu3+-HnBzDPn-4 equilibrium constant, a composite enthalpy (?H = -15.1 (+/-1.0) kJ mol-1) of complexation has been computed. Comparing these thermodynamic parameters with literature reports on other diphosphonic acids and structurally similar carboxylic acids indicates that exothermic heats of complexation are unique to the Eu-BzDP system. Comparisons with thermodynamic data from the literature indicate that the fixed geometry imposed by the benzene ring enhances complex stability.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Operator origin of anomalous dimensions in de Sitter space

The late-time limit of the power spectrum for heavy (principal series) fields in de Sitter (dS) space yields a series of polynomial terms with complex scaling dimensions. Such scaling behavior is expected to result from an associated operator with a complex dimension. In a free theory, these complex dimensions are known to match the constraints imposed by unitarity on the space of states. Yet, perturbative corrections to the scaling behavior of operators are naively inconsistent with unitary evolution of the quantum fields in dS space. This paper demonstrates how to compute one-loop corrections to the scaling dimensions that appear in the two-point function from the field theory description in terms of local operators. We first show how to evaluate these anomalous dimensions using Mellin space, which has the feature that it naturally accommodates a scaleless regulator. We then explore the consequences for the soft de Sitter effective theory (SdSET) description that emerges in the long wavelength limit. Carefully matching between the UV and SdSET descriptions requires the introduction of novel nondynamical “operators” in the effective theory. This is not only necessary to reproduce results extracted from the Källén-Lehmann representation (that use the space of unitary states directly), but it is also required by general arguments that invoke positivity. Published by the American Physical Society 2025

Cohen, Timothy↗

Decoupling carrier concentration and electron-phonon coupling in oxide heterostructures observed with resonant inelastic x-ray scattering

In this paper, we report the observation of multiple phonon satellite features in ultra thin superlattices of form n SrIrO 3 / m SrTiO 3 using resonant inelastic x-ray scattering. As the values of n and m vary the energy loss spectra show a systematic evolution in the relative intensity of the phonon satellites. Using a closed-form solution for the RIXS cross section, we extract the variation in the electron-phonon coupling strength as a function of n and m . Combined with the negligible carrier doping into the SrTiO 3 layers, these results indicate that tuning of the electron-phonon coupling can be effectively decoupled from doping. In conclusion, this work showcases both a feasible method to extract the electron-phonon coupling in superlattices and unveils a potential route for tuning this coupling which is often associated with superconductivity in SrTiO 3 -based systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tools for genetic engineering and gene expression control in Novosphingobium aromaticivorans and Rhodobacter sphaeroides

ABSTRACT Alphaproteobacteria have a variety of cellular and metabolic features that provide important insights into biological systems and enable biotechnologies. For example, some species are capable of converting plant biomass into valuable biofuels and bioproducts that have the potential to contribute to the sustainable bioeconomy. Among the Alphaproteobacteria, Novosphingobium aromaticivorans , Rhodobacter sphaeroides , and Zymomonas mobilis show promise as organisms that can be engineered to convert extracted plant lignin or sugars into bioproducts and biofuels. Genetic manipulation of these bacteria is needed to introduce engineered pathways and modulate expression of native genes with the goal of enhancing bioproduct output. Although recent work has expanded the genetic toolkit for Z. mobilis , N. aromaticivorans and R. sphaeroides still need facile, reliable approaches to deliver genetic payloads to the genome and to control gene expression. Here, we expand the platform of genetic tools for N. aromaticivorans and R. sphaeroides to address these issues. We demonstrate that Tn 7 transposition is an effective approach for introducing engineered DNA into the chromosome of N. aromaticivorans and R. sphaeroides . We screen a synthetic promoter library to identify isopropyl β-D-1-thiogalactopyranoside-inducible promoters with regulated activity in both organisms (up to ~15-fold induction in N. aromaticivorans and ~5-fold induction in R. sphaeroides ). Combining Tn 7 integration with promoters from our library, we establish CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats) interference systems for N. aromaticivorans and R. sphaeroides (up to ~10-fold knockdown in N. aromaticivorans and R. sphaeroides ) that can target essential genes and modulate engineered pathways. We anticipate that these systems will greatly facilitate both genetic engineering and gene function discovery efforts in these species and other Alphaproteobacteria. IMPORTANCE It is important to increase our understanding of the microbial world to improve health, agriculture, the environment, and biotechnology. For example, building a sustainable bioeconomy depends on the efficient conversion of plant material to valuable biofuels and bioproducts by microbes. One limitation in this conversion process is that microbes with otherwise promising properties for conversion are challenging to genetically engineer. Here we report genetic tools for Novosphingobium aromaticivorans and Rhodobacter sphaeroides that add to the burgeoning set of tools available for genome engineering and gene expression in Alphaproteobacteria. Our approaches allow straightforward insertion of engineered pathways into the N. aromaticivorans or R. sphaeroides genome and control of gene expression by inducing genes with synthetic promoters or repressing genes using CRISPR interference. These tools can be used in future work to gain additional insight into these and other Alphaproteobacteria and to aid in optimizing yield of biofuels and bioproducts.

Hall, Ashley N.↗

QED: A Powerful Query Equivalence Decider for SQL

Checking query equivalence is of great significance in database systems. Prior work in automated query equivalence checking sets the first steps in formally modeling and reasoning about query optimization rules, but only supports a limited number of query features. In this paper, we present Qed, a new framework for query equivalence checking based on bag semantics. Qed uses a new formalism called Q-expressions that models queries using different normal forms for efficient equivalence checking, and models features such as integrity constraints and NULLs in a principled way unlike prior work. Our formalism also allows us to define a new query fragment that encompasses many real-world queries with a complete equivalence checking algorithm, assuming a complete first-order theory solver. Empirically, Qed can verify 299 out of 444 query pairs extracted from the Calcite framework and 979 out of 1287 query pairs extracted from CockroachDB, which is more than 2× the number of cases proven by prior state-of-the-art solver.

Computer Science↗

Studies of CSR and Microbunching at Jefferson Laboratory ERLs

One attractive feature of energy recovery linacs (ERLs) is they are source limited. However as beam brightness increases so too do the effects of coherent synchrotron radiation (CSR) and the microbunching instability. The Low Energy Recirculator Facility at Jefferson Laboratory provides a test bed to characterize aspects of CSR's effect on the beam by measuring the energy extraction via CSR as a function of bunch compression. Data was recorded with acceleration occurring on the rising part of the RF waveform while the full compression point was moved along the backleg of the machine and the response of the beam measured. Acceleration was moved to the falling part of the RF waveform and the experiment repeated. Initial start-to-end simulations using a 1D CSR model show good agreement with measurements. The experiment motivated the design of a modified Continuous Electron Beam Accelerator Facility-style arc with control of CSR and the microbunching gain. Insights gained from that study informed designs for recirculation arcs in an ERL-driven electron cooler for Jefferson Laboratory's Electron Ion Collider. Progress on the design and outstanding challenges of the cooler are discussed.

Tennant, C.↗

High-Field One-Dimensional and Two-Dimensional 27Al Magic-Angle Spinning Nuclear Magnetic Resonance Study of ?-, d-, and ?-Al2O3 Dominated Aluminum Oxides: Toward Understanding the Al Sites in ?-Al2O3

Herein, a detailed analysis was carried out using high-field (19.9 T) 27Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) on three specially prepared aluminum oxide samples where the ?-, d-, and ?-Al2O3 phases are dominantly expressed through careful control of the synthesis conditions. Specifically, two-dimensional (2D) multiquantum (MQ) MAS 27Al was used to obtain high spectral resolution, which provided a guide for analyzing quantitative 1D 27Al NMR spectra. Six aluminum sites were resolved in the 2D MQ MAS NMR spectra, and seven aluminum sites were required to fit the 1D spectra. A set of octahedral and tetrahedral peaks with well-defined quadrupolar line shapes was observed in the ?-phase dominant sample and was unambiguously assigned to the ?-Al2O3 phase. The distinct line shapes related to the ?-Al2O3 phase provided an opportunity for effectively deconvoluting the more complex spectrum obtained from the d-Al2O3 dominant sample, allowing the peaks/quadrupolar parameters related to the d-Al2O3 phase to be extracted. The results show that the d-Al2O3 phase contains three distinct AlO sites and three distinct AlT sites. This detailed Al site structural information offers a powerful way of analyzing the most complex ?-Al2O3 spectrum. It is found that the ?-Al2O3 phase consists of Al sites with local structures similar to those found in the d-Al2O3 and ?-Al2O3 phases albeit with less ordering. Spin–lattice relaxation time measurement further confirms the disordering of the lattice. Collectively, this study uniquely assigns 27Al features in transition aluminas, offering a simplified method to quantify complex mixtures of aluminum sites in transition alumina samples.

Xu, Suochang↗

Anatomy of an agricultural antagonist: Feeding complex structure and function of three xylem sap‐feeding insects illuminated with synchrotron‐based 3D imaging

Abstract Many insects feed on xylem or phloem sap of vascular plants. Although physical damage to the plant is minimal, the process of insect feeding can transmit lethal viruses and bacterial pathogens. Disparities between insect‐mediated pathogen transmission efficiency have been identified among xylem sap‐feeding insects; however, the mechanistic drivers of these trends are unclear. Identifying and understanding the structural factors and associated integrated functional components that may ultimately determine these disparities are critical for managing plant diseases. Here, we applied synchrotron‐based X‐ray microcomputed tomography to digitally reconstruct the morphology of three xylem sap‐feeding insect vectors of plant pathogens: Graphocephala atropunctata (blue‐green sharpshooter; Hemiptera, Cicadellidae) and Homalodisca vitripennis (glassy‐winged sharpshooter; Hemiptera, Cicadellidae), and the spittlebug Philaenus spumarius (meadow spittlebug; Hemiptera, Aphrophoridae). The application of this technique revealed previously undescribed anatomical features of these organisms, such as key components of the salivary complex. The visualization of the 3D structure of the precibarial valve led to new insights into the mechanism of how this structure functions. Morphological disparities with functional implications between taxa were highlighted as well, including the morphology and volume of the cibarial dilator musculature responsible for extracting xylem sap, which has implications for force application capabilities. These morphological insights will be used to target analyses illuminating functional differences in feeding behavior.

3D imaging↗

High throughput crystal structure and composition mapping of crystalline nanoprecipitates in alloys by transmission Kikuchi diffraction and analytical electron microscopy

Statistically significant crystal structure and composition identification of nanocrystalline features such as nanoparticles/nanoprecipitates in materials chemistry and alloy designing using electron microscopy remains a grand challenge. In this paper, we reveal that differing crystallographic phases of nanoprecipitates in alloys can be mapped with unprecedented statistics using transmission Kikuchi diffraction (TKD), on typical carbon-based electron-transparent samples. Using a case of multiphase, multicomponent nanoprecipitates extracted from an improved version of 9% chromium Eurofer-97 reduced-activation ferritic-martensitic steel we show that TKD successfully identified more than thousand M 23 C 6 , MX, M 7 C 3 , and M 2 X ( M =Fe, Cr, W, V, Ta; X = C, N) nanoprecipitates in a single scan, something that is currently unachievable using a transmission electron microscope (TEM) without incorporating a precision electron diffraction (PED) system. Precipitates as small as ~20–25 nm were successfully phase identified by TKD. We verified the TKD phase identification using high-resolution transmission electron microscopy (HRTEM) and convergent beam electron diffraction (CBED) pattern analysis of a few precipitates that were identified by TKD on same sample. TKD study was combined with state-of-art analytical scanning transmission electron microscopy (STEM)-energy dispersive X-ray (EDX) spectroscopy and multivariate statistical analysis (MVSA) which provided the complete crystal structure and distinct chemistries of the precipitates in the steel in a high throughput automated way. This technique should be applicable to characterizing any multiphase crystalline nanoparticles or nanomaterials. Furthermore the results highlight that combining phase identification by TKD with analytical STEM and modern data analytics may open new pathways in big data material characterization at nanoscale that may be highly beneficial for characterizing existing materials and in designing new materials.

36 MATERIALS SCIENCE↗

Novel bias-field-free spin transfer oscillator

Two versions of magnetic field free spin torque oscillators with in- and out-of-plane spin polarizers are proposed. The field free spin torque oscillators comprise two spin valve stacks with a common free magnetic layer featuring an out-of-plane anisotropy. Their operation frequencies are controlled by the dimensions of the free layer and can also be tuned by the applied currents. Large and stable magnetization precessional motion of the whole shared free layer for both oscillators are obtained. The structure with in-plane polarizers allows more efficient microwave power extraction of the large in-plane magnetization precession of the free layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

HostSub_GP: Precise Galaxy Background Subtraction in Transient Long-slit Spectroscopy with Gaussian Processes

We present a novel host galaxy subtraction technique in long-slit spectroscopy for extragalactic transients. Unlike classic methods which generally estimate the background using simple interpolation of local galaxy flux in the 2D spectrum, our approach leverages multi-band archival images of the host galaxies to model the background emission from the galaxy in the 2D spectrum. Such imaging encodes the wavelength-dependent galaxy profile along the slit, and is readily accessible through wide-field imaging surveys. We construct a smooth prior for the 2D galaxy profile with a Gaussian process (GP) based on these reference images, and use another GP to model the correlated deviations from the prior in the observed spectrum. This enables accurate inference of the galaxy flux blended with the transient. On synthetic long-slit data of a spiral galaxy extracted from a Multi Unit Spectroscopic Explorer hyper-spectral cube, the GP method remains robust as long as the host galaxy is spatially resolved and consistently outperforms classic methods. We apply the method to archival Keck spectra of two real transients, SN 2019eix and AT 2019qiz, to further demonstrate how the method uniquely recovers weak spectral features amid strong galaxy contamination, enabling refined constraints on the properties of both transients. We have released the software implementation, HostSub_GP, a scalable toolkit that leverages JAX, with an MIT license.

79 ASTRONOMY AND ASTROPHYSICS↗

Estimation of Line Cross Sections Using Critical-Dimension Grazing-Incidence Small-Angle X-Ray Scattering

Currently, the semiconductor industry is continuously pushing the limits of photolithography, with feature sizes now smaller than 10 nm. To ensure quality, it has become necessary to look beyond the conventional metrological techniques. X-ray scattering has emerged as a possible contender to determine the average shape of a line grating with subnanometer precision. Yet, to fulfill its promise, faster algorithms must also be developed to interpret and extract metrics from reciprocal-space scattering data. In this paper, we present a fast and accurate x-ray technique and analysis algorithm: critical-dimension grazing-incidence small-angle x-ray scattering (CD GISAXS). The CD GISAXS technique is used in grazing-incidence configuration with a continuous azimuthal rotation of the sample, and thus does not require high-energy x-rays to penetrate the wafer and greatly reduces the data-acquisition times, permitting analysis within the framework of the distorted-wave Born approximation.

36 MATERIALS SCIENCE↗

Initial Assessment of X-Ray Computer Tomography image analysis for material defect microstructure

The original development work leading to this report was focused on the non destructive three-dimensional (3-D) characterization of nuclear graphite as a means to better understand the nature of the inherent pore structure. The pore structure of graphite and its evolution under various environmental factors such as irradiation, mechanical stress, and oxidation plays an important role in their observed properties and characteristics. If we are to transition from an empirical understanding of graphite behavior to a truly predictive mechanistic understanding the pore structure must be well characterized and understood. As the pore structure within nuclear graphite is highly interconnected and truly 3-D in nature, 3-D characterization techniques are critical. While 3-D characterization has been an excellent tool for graphite pore characterization, it is applicable to a broad number of materials systems over many length scales. Given the wide range of applications and the highly quantitative nature of the tool, it is quite surprising to discover how few materials researchers understand and how valuable of a tool 3-D image processing and analysis can be. Ultimately, this report is intended to encourage broader use of 3 D image processing and analysis in materials science and engineering applications, more specifically nuclear-related materials applications, by providing interested readers with enough familiarity to explore its vast potential in identifying microstructure changes. To encourage this broader use, the report is divided into two main sections. Section 2 provides an overview of some of the key principals and concepts needed to extract a wide variety of quantitative metrics from a 3-D representation of a material microstructure. The discussion includes a brief overview of segmentation methods, connective components, morphological operations, distance transforms, and skeletonization. Section 3 focuses on the application of concepts from Section 2 to relevant materials at Idaho National Laboratory. In this section, image analysis examples featuring nuclear graphite will be discussed in detail. Additionally, example analyses from Transient Reactor Test Facility low-enriched uranium conversion, Advanced Gas Reactor like compacts, and tristructural isotopic particles are shown to give a broader perspective of the applicability to relevant materials of interest.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SINGLE AND DOUBLE PHOTOIONIZATION AND PHOTODISSOCIATION OF TOLUENE BY SOFT X-RAYS IN A CIRCUMSTELLAR ENVIRONMENT

The formation of polycyclic aromatic hydrocarbons (PAHs) and their methyl derivatives mainly occurs in the dust shells of asymptotic giant branch (AGB) stars. The bands at 3.3 and 3.4 μm, observed in infrared emission spectra of several objects, are attributed C–H vibrational modes in aromatic and aliphatic structures, respectively. In general, the feature at 3.3 μm is more intense than that at 3.4 μm. Photoionization and photodissociation processes of toluene, the precursor of methylated PAHs, were studied using synchrotron radiation at soft X-ray energies around the carbon K edge using time-of-flight mass spectrometry. Partial ion yields of a large number of ionic fragments were extracted from single and 2D-spectra, where electron-ion coincidences have revealed the doubly charged parent molecule and several doubly charged fragments containing seven carbon atoms with considerable abundance. Ab initio calculations based on density functional theory were performed in order to elucidate the chemical structure of these stable dicationic species. The survival of the dications subjected to hard inner shell ionization suggests that they could be observed in the interstellar medium, especially in regions where PAHs are detected. The ionization and destruction of toluene induced by X-rays were examined in the T Dra conditions, a carbon-rich AGB star. In this context, a minimum photodissociation radius and the half-life of toluene subjected to the incidence of the soft X-ray flux emitted from a companion white dwarf star were determined.

74 ATOMIC AND MOLECULAR PHYSICS↗

Exploring the SDSS Data Set with Linked Scatter Plots. I. EMP, CEMP, and CV Stars

We present the results of a search for extremely metal-poor (EMP), carbon-enhanced metal-poor (CEMP), and cataclysmic variable (CV) stars using a new exploration tool based on linked scatter plots (LSPs). Our approach is especially designed to work with very large spectrum data sets such as the SDSS, LAMOST, RAVE, and Gaia data sets, and it can be applied to stellar, galaxy, and quasar spectra. As a demonstration, we conduct our search using the SDSS DR10 data set. We first created a 3326-dimensional phase space containing nearly 2 billion measures of the strengths of over 1600 spectral features in 569,738 SDSS stars. These measures capture essentially all the stellar atomic and molecular species visible at the resolution of SDSS spectra. We show how LSPs can be used to quickly isolate and examine interesting portions of this phase space. To illustrate, we use LSPs coupled with cuts in selected portions of phase space to extract EMP stars, CEMP stars, and CV stars. We present identifications for 59 previously unrecognized candidate EMP stars and 11 previously unrecognized candidate CEMP stars. We also call attention to 2 candidate He ii emission CV stars found by the LSP approach that have not yet been discussed in the literature.

79 ASTRONOMY AND ASTROPHYSICS↗

Characterization of the GEM chambers for the SBS/BB Front Tracker at JLAB HallA

The present thesis discusses the main aspects and results of the ongoing SBS-GEM development, production and test, according to the following structure: - In chapter 1 the theoretical and experimental importance of nucleon electromagnetic form factors is described. Furthermore, the discrepancy of ep scattering data obtained about the FFs ratio between the Rosenbluth separation method and the polarization transfer method is highlighted and, therefore, the Super Bigbite Program at JLab is introduced. - In chapter 2 the experimental apparatus of the SBS project is described, focusing on the main components of the spectrometers involved; the Super Bigbite Spectrometer for the hadron arm and the BigBite spectrometer for the electron arm. - Chapter 3 describes the SBS/BB front tracker and the motivation on the GEM technology choice. In addition, the main features and advantages of the technology used are also described. - Chapter 4 describes the commissioning of the GEM trackers at JLab. The whole iter of the GEM modules is presented, from the assembly in clean-room to the characterization tests with cosmic rays performed at JLab. - In chapter 5 a new method of analyzing the signals extracted from the strips of GEM modules is introduced. This study goal is the real-time suppression of noisy data by mean of innovative A.I. techniques.

Re, Leonard Giuseppe↗