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At least 1,333 records · Page 74

Observation of a single protein by ultrafast X-ray diffraction

* runs/ - The raw data from the pnCCD * histograms.h5 - Histogram of the values recorded by each pixel throughout the data acquisition. Used for pedestal and gain correction. * mask.h5 - Detector bad pixels mask. * 1SS8.pdb - PDB model of the assembled GroEL 14-mer, from the 1SS8 PDB entry. * 1SS8_H2O.pdb - Hydrated version of the assembled GroEL 14-mer, derived from the 1SS8 PDB entry. The various hydrated models are created by removing water from this initial model. * rotations.h5 - Quaternions of the rotations used for template matching

European XFEL↗

Large Diffraction-Grade Single Crystal Diamond for Applications at New Generation Synchrotron and FEL X-Ray Sources

As a result of increasing performance of synchrotron and free-electron laser x-ray sources for high-flux applications, a new generation of optics is needed that can support the high energy densities utilized. To achieve this, the Department of Energy (DOW) has sought a commercially available, US-sourced supply of this material. Through a collaborative effort led by WD Advanced Materials (WD AM), in coordination with Euclid Beamlabs and Applied Diamond, Inc., and supported by Argonne National Laboratory, an effort has been made to begin the creation of such a diamond optic supply. Key material and optic parameters were identified, as well as characterization methods. A process of diamond synthesis that satisfies both extrinsic and intrinsic needs of the optics was formulated and demonstrated, and necessary steps to achieve high-quality epitaxy were evaluated and tested. Results of the first steps of this program are provided herein, as well as recommendations for a follow-up effort to complete the program and establish the needed supply of diamond optics for DOE x-ray applications.

36 MATERIALS SCIENCE↗

A Combined Machine Learning and High-Energy X-ray Diffraction Approach to Understanding Liquid and Amorphous Metal Oxides

Determining the structure-property relations of liquid and amorphous metal oxides is challenging, due to their variable short-range order and polyhedral connectivity. To predict chemically realistic structures, we have developed a Machine Learned, Gaussian Approximation Potential (GAP) for HfO 2 , with a focus on enhanced sampling of the training database and accurate density functional theory calculations. By using training datasets for the GAP model at the level of Density Functional Theory-Strongly Constrained and Appropriately Normed (DFT-SCAN) level of theory, our results show that the topology of both the low viscosity liquid and the amorphous form are dominated by edge-shared chains and small corner-shared rings of polyhedra. This topology is shown to be consistent with the structure of other liquid and amorphous transition metal oxides of variable ion size, such as TiO 2 and ZrO 2 . Current limitations of the ML-GAP modeling method for obtaining glass structures and future perspectives are also discussed.

36 MATERIALS SCIENCE↗

Reaching the Diffraction Limit - Differential Speckle and Wide-Field Imaging for the Gemini-N Telescope

Speckle imaging allows telescopes to achieve di raction limited imaging performance. The technique requires cameras capable of reading out frames at a very fast rate, e ectively `freezing out' atmospheric seeing. The resulting speckles can be correlated and images reconstructed that are at the di raction limit of the telescope. These new instruments are based on the successful performance and design of the Di erential Speckle Survey Instrument (DSSI) [2, 1]. The instruments are being built for the Gemini-N and WIYN telescopes and will be made available to the community via the peer review proposal process. We envision their primary use to be validation and characterization of exoplanet targets from the NASA K2 and TESS missions and RV discovered exoplanets. Such targets will provide excellent follow-up candidates for both the WIYN and Gemini telescopes [3]. Examples of DSSI data are shown in the gures below. We expect similar data quality in speckle imaging mode with the new instruments. Additionally, both cameras will have a wide- eld mode and standard SDSS lters. They will be highly versatile instruments and it is that likely many other science programs will request time on the cameras. The limiting magnitude for speckle observations, will remain around 13-14th at WIYN and 16-17th at Gemini, while wide- eld, normal CCD imaging operation should be able to go to much fainter, providing usual CCD imaging and photometric capabilities. The instruments will also have high utility as scoring cameras for telescope engineering purposes, or other applications where high time resolution is needed. Instrument support will be provided, including a software pipeline that takes raw speckle data to fully reconstructed images.

Gemini-N↗