eData: the STFC Research Data Repository
Welcome to eData, the digital archive that collects, preserves, and makes available research data produced or collected by STFC staff.
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Molecular simulation trajectories and atomic interaction descriptions of 1,1,1,2-tetrefluoroethane liquids.
Data on raw atomic trajectories (5 ns) produced by DL_POLY molecular dynamics simulation package. The system model is described in the DL_F Notation, which contained chemical information of the atoms. The DL_ANALYSER Notation for Atomic Interaction (DANAI) is used to annotate the atomic interaction networks in the system, to provide an overall view of the molecular interaction behaviour. The dataset contains five different sets of simulation data, over a range of temperatures: 203K, 233K. 263K. 293K and 323K.
Raw data associated with Cr:YAG/Yb:YAG adhesive free bonded slabs supporting 10 J, 10 Hz amplification in DiPOLE
"3_9J_NF_515.pgm" - raw image file showing the near field beam distribution of the frequency doubled beam. "6th_pass_FF_10J_10Hz" - raw image file showing the far field beam distribution of the fundamental beam. "515_Energy.txt" - raw beam energy data of the frequency converted beam. "Output_E_bonded_slabs_10J_10Hz.txt" - raw beam energy data of infrared beam amplification with the bonded slabs at 10 J, 10 Hz in DiPOLE. "Pulse_t_profile_10Hz_10J.xlsx" - raw data file showing the temporal profile of the output infrared pulses during 10 J, 10 Hz operation.
Data associated with the manuscript 'Efficient and stable second harmonic conversion, at the 0.5 kW-level, of a diode-pumped Yb:YAG laser'
This dataset contains the experimental data presented in the manuscript 'Efficient and stable second harmonic conversion, at the 0.5 kW-level, of a diode-pumped Yb:YAG laser'. In the manuscript, efficient and stable, type-I phase matched second harmonic conversion of a nanosecond high-energy, diode-pumped, Yb:YAG laser is presented. With the frequency doubling crystal in an enclosed, temperature-controlled holder with optical windows, an RMS energy stability of 0.49 % was achieved for a period of approximately half an hour. This resulted in 48.9 J pulses at 10 Hz (489 W) and a conversion efficiency of 73.8 %. The dataset includes data for a range of set-point temperatures (30, 40, 50 and 70 dgerees) for the two temperature-controlled (TC) holders, TC1 and TC2. 'HJ-D-P4-EM-1' is the input energy at 1030 nm. 'HJ-SHG-1W' is the residual 1030 nm energy after the frequency doubling crystal. 'HJ-SHG-2W' is the converted 515 nm energy after the frequency doubling crystal.
Data supporting the publication: "A multi-wavelength Raman study of some oligothiophenes and polythiophene."
This dataset supports the publication: A multi-wavelength Raman study of some oligothiophenes and polythiophene", (S.F. Parker et al, Physchem (2023)). The dataset consists of a README file (README_Parker-Thiophenes_Raman_dataset.txt), six zip files: 1-Raman-325nm-spectra.zip, 2-Raman-405nm-spectra.zip, 3-Raman-532nm-spectra.zip, 4-Raman-633nm-spectra.zip, 5-Raman-785nm-spectra.zip and 6-Raman-1064nm-spectra.zip and an image file: Oligothiophenes.jpg 1-Raman-325nm-spectra.zip contains the files: Bithiophene_325nm.dat, Octithiophene_325nm.dat, Polythiophene_325nm.dat. 2-Raman-405nm-spectra.zip contains the files: Bithiophene_405nm.dat, Octithiophene_40nm.dat, Polythiophene_405nm.dat, Quartithiophene_405nm.dat, Sexithiophene_405nm.dat. 3-Raman-532nm-spectra.zip contains the files: Bithiophene_532nm.dat, Octithiophene_532nm.dat, Polythiophene_532nm.dat, Sexithiophene_532nm.dat, Terthiophene_325nm.dat. Note that there is an approximately 11 cm-1 calibration error in the 532 nm data. 4-Raman-633nm-spectra.zip contains the file: Polythiophene_633nm.dat. 5-Raman-785nm-spectra.zip contains the files: Bithiophene_785nm.dat, Octithiophene_785nm.dat, Polythiophene_785nm.dat, Sexithiophene_785nm.dat, Terthiophene_785nm.dat. 6-Raman-1064nm-spectra.zip contains the files: Bithiophene_1064nm.dat, Octithiophene_1064nm.dat, Polythiophene_1064nm.dat, Quartithiophene_1064nm.dat, Sexithiophene_1064nm.dat, Terthiophene_1064nm.dat. All of the Raman spectra are present as two column (wavenumber and intensity) ASCII data and may be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra.
3D dataset of the X-ray Computed Tomography and plugin graph results
Part 1/2: The first half of the dataset is composed of the Avizo plugin, which can be found in the DOI http://dx.doi.org/10.5286/edata/900 Part 2/2: This second half of the dataset is composed of the X-ray computed tomography data used in the study and their outputs. 2.a is composed of the XCT region of interest (ROI) showing the individual micro drilled holes, previously measured in the SEM. 2.b contains the isolated cube ROI used in the porosity analysis. 2.c contains the plugin graph outputs for each hole, when using the Avizo plugin. The XCT data in 2.a and 2.b is a subvolume of the full scan of an additive manufactured flexure containing a reference pin with micro drilled holes, measured in the scanning electron microscope (SEM). The scan settings included a voltage of 145 kV, filament current of 41 µA, number of projections of 1650 and a voxel size of 8.5 µm × 8.5 µm × 8.5 µm. After reconstruction, the scan was converted from 32 bit to 8-bit, aligned to the CAD and resampled, resulting in a voxel size change to 9.4 µm × 9.4 µm × 8.8 µm. Detailed use of the XCT scan dataset and resulting plugin graphs can be found in the study titled "Development of a modular system to provide confidence in porosity analysis of additively manufactured components using X-ray computed tomography".
Multi Threshold Comparator Avizo Plugin
Part 1/2: The Multi Threshold Comparator is an Avizo software plugin that assist users in choosing the threshold value when using X-ray Computed Tomography data for porosity analysis. The objective of the developed Avizo plugin is to compare multiple threshold types (Otsu, global and local) across a range of values, based on a previously measured hole, to eventually assist the user in choosing the suitable threshold value. The plugin .zip file is composed of the .pyscro and .rc files to be placed in Avizo installation folder. The hole data to be analysed needs to have a minimum of 2 slice images, and the orientation of the stack needs to show the diameter as circles. Further information can be found in the readme file and detailed use of the plugin is in the study titled "Development of a modular system to provide confidence in porosity analysis of additively manufactured components using X-ray computed tomography". Part 2/2: This second half of the dataset is composed of sample data used in the study and their outputs which can be found in DOI: http://dx.doi.org/10.5286/edata/901
The Microscopic Structure of Liquid Nitric Oxide
This is the neutron data and EPSR analysis of those data that will appear soon in a publication called "The Microscopic Structure of Liquid Nitric Oxide in the Journal of Physical Chemistry B. It includes all the Gudrun input and analysis files used, plus all the EPSR analysis files, plus the files used to create the figures. A readme.txt file explains the basic file format.
Ammonium sulfite monohydrate
Inelastic Neutron Scattering spectrum of Ammonium sulfite monohydrate, (NH4)2SO3.H2O, measured on the TOSCA instrument.
Inelastic Neutron Scattering spectrum of Sodium sulfite, Na2SO3, measured on the TOSCA instrument.
Inelastic Neutron Scattering spectrum of Mesotrione, C14H13NO7S, measured on the TOSCA instrument. 2-(4-Methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.