To address the growing scale of data at user facilities, a multi-facility collaboration is developing collection Python libraries, which are co-developed but may be used la carte, to leverag...

The Inner Shell Spectroscopy (ISS) beamline on the 8-ID station at National Synchrotron Light Source II (NSLS-II), Upton, NY, USA, is a high-throughput X-ray absorption spectroscopy designed for in situ, operando, and time-resolved material characterization using high monochromatic flux scanning speed. This contribution discusses technical specifications of terms optics, heat load management, monochromator motion control, data acquisition processing. Results tests demonstrating quality...

Abstract With the motivation of discovering high-temperature superconductors, evolutionary algorithm USPEX is employed to search for all stable compounds in Sn-H system. In addition traditional SnH 4 , new hydrides 8 12 and 14 are found be thermodynamically at high pressure. Dynamical stability superconductivity tin systematically investigated. I"Equation missing"m2-SnH C2/m-SnH exhibit higher superconducting transition temperatures 81, 93 97 K compared compound SnH4 with T c 52 200 GPa. An...

During the COVID-19 pandemic, synchrotron beamlines were forced to limit user access. Performing routine measurements became a challenge. At Life Science X-ray Scattering (LiX) beamline, new instrumentation and mail-in protocols have been developed remove access barrier solution scattering measurements. Our efforts took advantage of existing coincided with larger effort at NSLS-II support remote Given limited staff-user interaction for measurements, additional software tools ensure data...

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

Abstract Like other experimental techniques, X-ray photon correlation spectroscopy is subject to various kinds of noise. Random and correlated fluctuations heterogeneities can be present in a two-time function obscure the information about intrinsic dynamics sample. Simultaneously addressing disparate origins noise data challenging. We propose computational approach for improving signal-to-noise ratio functions that based on convolutional neural network encoder–decoder (CNN-ED) models. Such...

Here, a recently commissioned five-analyzer Johann spectrometer at the Inner Shell Spectroscopy beamline (8-ID) National Synchrotron Light Source II (NSLS-II) is presented. Designed for hard X-ray photon-in/photon-out spectroscopy, achieves resolution in 0.5–2 eV range, depending on element and/or emission line, providing detailed insights into local electronic and geometric structure of materials. It serves diverse user community, including fields such as physical, chemical, biological,...

Synchrotron X-ray footprinting (XF) is a growing structural biology technique that leverages radiation-induced chemical modifications via radiolysis of water to produce hydroxyl radicals probe changes in macromolecular structure and dynamics solution states interest. The Footprinting Biological Materials (XFP) beamline at the National Light Source II provides community with access instrumentation expert support XF method, also platform for development new technological capabilities this...

Sirepo , a browser-based GUI for X-ray source and optics simulations, is presented. Such calculations can be performed using SRW ( Synchrotron Radiation Workshop ), which physical computer code, allowing simulation of entire experimental beamlines the concept `virtual beamline' with accurate treatment synchrotron radiation generation propagation through optical system. interfaced by means Python application programming interface. supports most elements currently used at beamlines, including...

Abstract X-ray beamlines are essential components of all synchrotron light sources. Practical operations involve frequent variation in beamline component positions and orientation, particularly when photon beam parameters shift due to experimental needs, or variations the incoming beam. The alignment process can be time consuming takes away from valuable for data collection. We describe progress automation certain tasks on tender-energy spectroscopy (TES) at National Synchrotron Light Source...

With the motivation of searching for new superconductors in Mg-B system, we performed ab initio evolutionary searches all stable compounds this binary system pressure range 0-200 GPa. We found previously unknown, yet thermodynamically stable, compositions MgB3 and Mg3B10. Experimentally known MgB2 is entire GPa, while MgB7 MgB12 are at pressures below 90 GPa 35 respectively. predict a reentrant behavior MgB4, which becomes unstable against decomposition into 4 then above 61 find ubiquity...

Interaction of hydrogen atoms with three substitutional impurities (X = Pd, Ti, Cr) in bcc iron base solid solution was modelled ab initio using the WIEN2k package. It shown that spite attraction between H and X atoms, excess energy atom tetrahedral sites first sphere coordination has a significant positive value, while lowest negative values are observed second (Pd, −0.087 eV; −0.091 eV) or third (Cr, −0.032 sphere. A new thermodynamic theory solubility dilute Fe–X alloys developed on basis...

A previously unknown thermodynamically stable high-pressure phase of BeF2 has been predicted using the evolutionary algorithm USPEX. This occurs in pressure range 18-27 GPa. Its structure C2/c space group symmetry and contains 18 atoms primitive unit cell. Given analogy between SiO2, silica phases have investigated as well, but new not observed to be for this system. However, it is found metastable comparable energy known suggesting a possibility its synthesis.

High-accuracy physical optics calculation methods used in the "Synchrotron Radiation Workshop" (SRW) allow for multiple applications of this code different areas, covering development, commissioning, diagnostics and operation X-ray instruments at light source facilities. This presentation focuses on application SRW simulation experiments these The most complete detailed with is possible area elastic coherent scattering, where interaction radiation samples can be described same...

Synchrotron beamline alignment is often a cumbersome and time-intensive task due to the many degrees of freedom high sensitivity misalignment each optical element. We develop an online learning model for autonomous optimization parameters using data collected from Tender Energy X-ray Absorption Spectroscopy (TES) at National Light Source-II (NSLS-II). test several methods, discuss effectiveness approach, as well their application different problems benchmarks performance. also practical...

X-ray photon correlation spectroscopy (XPCS) provides an understanding of complex dynamics in materials that are tied to their synthesis, properties, and behaviors. Analysis XPCS data for far from equilibrium is labor intense often can impede the discovery process, especially experiments with high collection rates. Moreover, binning averaging, involved analysis alleviating poor signal-to-noise ratio, leads a loss temporal resolution accumulation systematic error parameters quantifying...

In-vacuum undulators (IVU) [1–7] are used extensively at light source facilities, in particular medium-energy storage rings, where these devices the main sources of high-brightness hard X-ra...

Novel features of the longitudinal instability a single electron bunch circulating in low-emittance storage ring are discussed. Measurements and numerical simulations, performed both time frequency domain, show non-monotonic increase beam energy spread as function current, characterized by presence local minima maxima, where minimum is interpreted higher-order microwave threshold. It also shown that thresholds related to same zero-intensity length depend linearly on accelerating radio...

Abstract The NSLS-II network and computing infrastructure has been significantly updated recently. re-IP process in 2020-2021 enabled the to be routable rest of BNL campus. Then, standardization operating systems deployment procedures helped deliver a consistent environment workstations servers used by all beamlines. In particular, RedHat Enterprise Linux 8 was deployed 700+ machines using Satellite management product, critical services (IOCs, databases, etc .) were migrated new OS. NFS...

We present the application of fully- and partially-coherent synchrotron radiation wavefront propagation simulation functions, implemented in "Synchrotron Radiation Workshop" computer code, to create a 'virtual beamline' mimicking Coherent Hard X-ray scattering beamline at NSLS-II. The includes all optical components, such as insertion device, mirror with metrology data, slits, double crystal monochromator refractive focusing elements (compound lenses kinoform lenses). A feature this is...

Synchrotron Radiation Workshop (SRW) is a powerful synchrotron radiation simulation tool and has been widely used at facilities all over the world. During last decade, many types of X-ray wavefront sensors have developed used. In this work, we present our recent effort on development at-wavelength metrology based SRW mainly focused Hartmann Wavefront Sensor (HWS). Various conditions studied to verify that simulated HWS performing as expected in terms accuracy. This then align KB mirrors by...

Detailed simulations of experiments carried out at modern light sources are directly related to the most efficient and productive use these facilities for research in multiple branches science technology. The "Synchrotron Radiation Workshop" computer code with its Python interface, Sirepo web-browser-based graphical user currently supports physical optics coherent X-ray scattering imaging on user-defined virtual samples. We present examples that typically performed Coherent Hard beamline...

"Sirepo" is an open source cloud-based software framework which provides a convenient and user-friendly web-interface for scientific codes such as Synchrotron Radiation Workshop (SRW) running on local machine or remote server side. SRW physical optics code allowing to simulate the synchrotron radiation from various insertion devices (undulators wigglers) bending magnets. Another feature of support high-accuracy simulation fully- partially-coherent propagation through X-ray optical beamlines,...

The paper presents an overview of the main functions and new application examples "Synchrotron Radiation Workshop" (SRW) code. SRW supports high-accuracy calculations different types synchrotron radiation, simulations propagation fully-coherent radiation wavefronts, partially-coherent from a finite-emittance electron beam storage ring source, time-/frequency-dependent pulses free-electron laser, through X-ray optical elements beamline. An extended library physical-optics "propagators" for...

Exploiting the coherence properties in hard X-ray regime is an important topic for emerging ultra-low-emittance synchrotron storage rings. The Coherent Hard (CHX) beamline at National Synchrotron Light Source II (NSLS-II) exploiting coherent flux to enable best-in-class time-resolved scattering techniques such as Photon Correlation Spectroscopy (XPCS) or Speckle Visibility (XSVS). Based on commissioning results, a realistic simulation of whole beamline, including source and optics, has been...