TY - GEN A1 - Pauw, Brian Richard A1 - Szymoniak, Paulina T1 - Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite" N2 - Dataset and Jupyter worksheet interpreting the (results from) small- and wide-angle scattering data from a series of boehmite/epoxy nanocomposites. Accompanies the publication "Competition of nanoparticle-induced mobilization and immobilization effects on segmental dynamics of an epoxy-based nanocomposite", by Paulina Szymoniak, Brian R. Pauw, Xintong Qu, and Andreas Schönhals. Datasets are in three-column ascii (processed and azimuthally averaged data) from a Xenocs NanoInXider SW instrument. Monte-Carlo analyses were performed using McSAS 1.3.1, other analyses are in the Python 3.7 worksheet. Graphics and result tables are output by the worksheet. KW - Small angle scattering KW - X-ray scattering KW - Nanocomposite KW - Polymer nanocomposite KW - Boehmite KW - Analysis KW - SAXS/WAXS PY - 2020 DO - https://doi.org/10.5281/zenodo.4321087 PB - Zenodo CY - Geneva AN - OPUS4-51829 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Dittmann, Daniel T1 - Experimental raw data for "Specific adsorption sites and conditions derived by thermal decomposition of activated carbons and adsorbed carbamazepine" N2 - This is the repository of all experimental raw data used in the Scientific Reports publication "Specific adsorption sites and conditions derived by thermal decomposition of activated carbons and adsorbed carbamazepine" by Daniel Dittmann, Paul Eisentraut, Caroline Goedecke, Yosri Wiesner, Martin Jekel, Aki Sebastian Ruhl, and Ulrike Braun. It includes - overview_measurements.xlsx and overview_measurements.ods containing a list of all TGA experiments (TGA, TGA-FTIR, TED-GC-MS, and ramp-kinetics) - TED-GC-MS.zip containing gas chromatography-mass spectrometry experimtent files for the Chemstation and OpenChrom - TGA.zip containing thermogravimetric analyses raw data on evolved gas analyses experiments (TGA-FTIR and TED-GC-MS) - TGA_kinetics.zip containing thermogravimetric analyses raw data on decomposition kinetic experiments (ramp-kinetics) - TGA-FTIR.zip containing Fourier-transform infrared spectroscopy series files for OMNIC - XRF.zip containing x-ray flourescence data on elemental composition KW - Adsorption KW - Aktivkohle KW - TED-GC/MS KW - Thermoanalytik PY - 2020 DO - https://doi.org/10.5281/zenodo.3716316 PB - Zenodo CY - Geneva AN - OPUS4-51902 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - Set of technical drawings, associated with manuscript entitled: "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes" N2 - This is a set of drawings accompanying the submitted paper entitled "Extending Synchrotron SAXS instrument ranges through addition of a portable, inexpensive USAXS module with vertical rotation axes". The parts described herein will combine with commercial off-the-shelf components to build a high precision pair of rotation stages for accurate measurement of scattering angles with a sub-microradian precision. KW - X-ray scattering KW - USAXS KW - ultra-small-angle X-ray scattering KW - technical drawings KW - module KW - extension PY - 2021 DO - https://doi.org/10.5281/zenodo.4604703 PB - Zenodo CY - Geneva AN - OPUS4-52547 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - George, Janine T1 - JaGeo/Advanced_Jobflow_Tutorial: v.0.1.0 N2 - This tutorial is aimed at developers who would like to develop workflows with Jobflow. This could include contributions to atomate2 and quacc. Jobflow workflows can also be executed with Fireworks on Supercomputers. This tutorial includes information on how to write a job for jobflows, how to connect jobs to a workflow including dynamic features and how to store job results in databases. The structure of the workflow is inspired by workflows that have been developed for atomate2 and quacc. This tutorial is also connected to google collab so that you can execute the code via their services. Please access the tutorial here: https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html KW - Automation KW - Computational Materials Science PY - 2023 UR - https://jageo.github.io/Advanced_Jobflow_Tutorial/intro.html DO - https://doi.org/10.5281/zenodo.8004401 PB - Zenodo CY - Geneva AN - OPUS4-57588 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Naik, Aakash A1 - Ertural, Christina A1 - Dhamrait, Nidal A1 - Benner, Philipp A1 - George, Janine T1 - Quantum-Chemical Bonding Database (Unprocessed data : Part 8) N2 - This data is associated with the manuscript "A Quantum-Chemical Bonding Database for Solid-State Materials." Refer to mpids.txt to see data related to which compounds are available in the tar file. (mp-xxx refer to Materials Project ID) KW - Bonding analysis KW - Automation KW - Materials Informatics KW - Computational Chemistry KW - Database PY - 2023 DO - https://doi.org/10.5281/zenodo.7852823 PB - Zenodo CY - Geneva AN - OPUS4-57448 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution. N2 - Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files. Features: - Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output. - Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook. - Outputs scattering patterns in absolute units if the contrast is set. - A Gaussian size distribution is available, where the relative scaling of objects for each repetion can be varied. Recommended to be used with limited width (max. 10%) to avoid artefacts. - Writes results with settings to an archival HDF5 file. Application examples: This software has been used in several studies to date. For example, it has been used here to simulate a model scattering pattern for a cuboid shape, which was then fed forward into the McSAS3 analysis program for analyzing scattering patterns of polydisperse cuboids. A second use is here, where it was used for the modeling of flattened helices. In this paper, scattering pattern features could be matched with particular morphological changes in the structure. Lastly, this paper has an example where it was used to validate the analytical analysis model, and explore the realistic limits of application of the analytical model. KW - Software KW - Scattering pattern analysis KW - Scattering pattern simulation KW - X-ray KW - Neutron KW - Command-line interface KW - Scattering pattern KW - STL file input KW - Python KW - Arbitrary shapes PY - 2023 DO - https://doi.org/10.6084/m9.figshare.21857130.v1 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56815 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - Trinamic TMCL IOC for exposing Trinamics motor controllers to EPICS CA N2 - Trinamic TMCL IOC is a Python package designed for controlling stepper motors connected to a Trinamic board using the TMCL language (all boards supported by PyTrinamic should now work, has been tested on the TMCM 6110 and the TMCM 6214). Since it is implementing the TMCL protocol, it should be easy to adapt to other Trinamic motor controller boards. This package assumes the motor controller is connected over a machine network via a network-to-serial converter, but the underlying PyTrinamic package allows for other connections too. This allows the control of attached motors via the EPICS Channel-Access virtual communications bus. If EPICS is not desired, plain Pythonic control via motion_control should also be possible. An example for this will be provided in the example.ipynb Jupyter notebook. This package leverages Caproto for EPICS IOCs and a modified PyTrinamic library for the motor board control, and interfaces between the two via an internal set of dataclasses. Configuration for the motors and boards are loaded from YAML files (see tests/testdata/example_config.yaml). The modifications to PyTrinamic involved extending their library with a socket interface. This was a minor modification that should eventually find its way into the official package (a pull request has been submitted). KW - Instrumentation KW - Motor controller KW - EPICS KW - Channel access KW - Instrument control KW - Laboratory automation PY - 2024 DO - https://doi.org/10.5281/zenodo.10792593 PB - Zenodo CY - Geneva AN - OPUS4-59624 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Pauw, Brian Richard T1 - dataMerge V0.1 - A statistics-aware binning and merging backend N2 - A tool for merging and/or rebinning single or multiple datasets to achieve a lower point density with best possible statistics. highly scriptable, CLI, no GUI Version 0.1: works but could do with a cleanup. Weighting by uncertainty currently always on, but should be optional for use as an azimuthal or radial averager KW - X-ray science KW - Image averaging KW - Dataset merging KW - Photon counting detectors KW - SAXS KW - SANS KW - X-ray scattering KW - X-ray diffraction PY - 2022 DO - https://doi.org/10.6084/m9.figshare.21591360 PB - Digital Science CY - Cambridge, MA, USA AN - OPUS4-56340 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Hertwig, Andreas A1 - Ermilova, Elena T1 - Optical constants of a single AlN layer on Si N2 - Spectroscopic ellipsometry was used to determine the thickness and dielectric function of a Aluminium Nitride (AlN) layer on a Si wafer. The layer was determined to be 170 nm thick. The layer was provided by AIXTRON and manufactured by means of MOVPE. The data was created using a M2000DI spectroscopic ellipsometer from Woollam Co. Inc. Analysis was done using the CompleteEASE software. The model used is a multi-peak oscillator model for the AlN layer. The data resembles common database values for the material AlN. KW - Aluminium nitride KW - Thin solid layers KW - Spectroscopic ellipsometry KW - Compund semiconductors KW - MOVPE PY - 2024 UR - https://zenodo.org/records/12743500 DO - https://doi.org/10.5281/zenodo.12743499 PB - Zenodo CY - Geneva AN - OPUS4-60661 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Kohlbrecher, J. A1 - Breßler, Ingo T1 - SASfit 0.94.12 N2 - Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields. KW - Small-angle scattering KW - SAXS KW - SANS KW - Scattering pattern analysis PY - 2023 UR - https://doi.org/10.5281/zenodo.7530357 DO - https://doi.org/10.5281/zenodo.7530356 PB - Zenodo CY - Geneva AN - OPUS4-57913 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -