cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2021.0140858939
title: Quick Fabrication VCSELs for Characterisation of Epitaxial Material - Data

description: This dataset contains 7 folders corresponding to 7 plots shown in the paper. Each folder is named according to the figure number. Folder 1 (Figure 2) includes two folders containing to light-current characteristic data for both device types, from which the threshold currents in the plot were extracted. Each file has 3 columns, from which column 1 (Current (A)) and column 2 (Average Power (W)) were used to find the threshold current values. Folder 2 (Figure 4) includes four folders containing light-current characteristic data for all four device types from which the threshold currents in the plot were extracted. Each file has 3 columns, from which column 1 (Current (A)) and column 2 (Average Power (W)) were used to find the threshold current values. Folder 3 (Figure 5) includes two folders which correspond to Figures 5 (a) and (b). Inside are two folders corresponding to the different device types that are compared in each plot. The data files within these folders contain light-current characteristic data and each file has 3 columns, from which column 1 (Current (A)) and column 2 (Average Power (W)) were used to compare the output power of the devices. Folder 4 (Figure 6) contains four folders corresponding to all the device types. Within these folders are light-current characteristics for devices of varying sizes from where each file has 3 columns, from which column 1 (Current (A)) and column 2 (Average Power (W)) were used to compare the output power of the devices. The mean value of the peak output power was calculated from extraction from these files and this is what is shown in the plot. Folder 5 (Figure 7) contains two folders corresponding to Figure 7 (a) and (b). Within this are four folders corresponding to all the device types. Within the Figure 7 (a) folder are files containing emission spectra data, where each file has two columns corresponding to measured light output arbitrary units and wavelength in nm. The wavelength of the fundamental mode is extracted from this data an shown in the plot. Within the folder Figure 7 (b) are three folders corresponding to the different QF device types. Within each folder is a .csv file containing photovoltage spectroscopy data. Column 1 (wavelength in Å) and 2 (measured voltage in V) were used to plot the data shown in figure 7(b). Folder 6 (Figure 8) contains four folders orresponding to all the device types. Within these folders are files containing emission spectra data here each file has two columns corresponding to measured light output arbitrary units and wavelength in nm. The increasing numbers in the filename suffixes represent increasing currents at which the spectra were measured. Folder 7 (Figure 9) contains two folders corresponding Figure 9 (a) and Figure 9 (b). Within each of these folders are .txt files containing emission spectra data measured at increasing currents. The currents range from threshold current, with the suffix "0MA", up to 45mA above threshold, with the suffix "25MA".
DOI: 10.17035/d.2021.0139141355
title: Data produced during the development of a second-generation dual-mode X-band EPR resonator for rapid in-situ microwave heating

description: This dataset contains the COMSOL Multiphysics simulation with amplitude of the 100 kHz modulation magnetic field along a central cavity axis (sample located at 0 mm), The cavity’s flat walls are positioned at axial positions of ±7.5 mm; with the modulation coils positioned at ±9.5 to 11.5 mm. Each plot corresponds to pairs of copper laminates used for the flat cavity walls, of thicknesses 9, 18 and 35 mm. Also shown are the effects of a pair of 1 mm thick copper plates, which effectively extinguish the modulation field in the cavity space. The effect of no cavity walls is also shown (0 µm). Experimental results of this are also given. This dataset also includes X-Band CW-EPR spectra of 20 mM Cu(acac)2 solution in CHCl3 recorded in a 1.6 mm EPR tube at 298 K (without filter), 318 K (without filter), 298 K (with filter), and 318 K (with filter). All spectra were acquired on the second-generation composite Cu/Al dual-mode cavity, employing 100 kHz field modulation and 0.1 mT modulation depth. The simulated spectra were used to calculate the rotational correlation times of the paramagnetic Cu(II) complex. Data measured for a 4 mm tube of the same sample, with the filter attached is also included. S11 measurements of the 9.5 GHz EPR mode on the second-generation dual-mode cavity without the low-pass filter attached to the heating port, showing the high loading on the EPR mode caused by amplifier circuit, and with the DC to 7.2 GHz low-pass filter connected directly to the heating port, thus resulting in negligible loading effect to the EPR mode, and subsequent improvement in the resulting EPR spectra. Finally, S11 measurements of the EPR mode when loaded with a 1.8 mm quartz tube filled with CHCl3, at temperatures of 298 and 308 K. As temperature increases, the permittivity and microwave loss of the solvent decrease, causing a small increase in resonant frequency and increase in Q, resulting in the EPR mode becoming overcoupled.
DOI: 10.17035/d.2021.0139101420
title: Structure and in silico simulations of a cold-active esterase reveals its prime cold-adaptation mechanism - data

description: The structure was detmined of a cold active family IV esterase (EstN7) cloned from Bacillus cohnii strain N1. EstN7 is a dimer with a classical α/β hydrolase fold. It has an acidic surface that is thought to play a role in cold-adaption by retaining solvation under changed water solvent entropy at lower temperatures. The conformation of the functionally important cap region is significantly different to EstN7's closest relatives, forming a bridge-like structure with reduced helical content providing greater access to the active site through more than one substrate access tunnel. However, dynamics do not appear to play a major role in cold adaption. Molecular dynamics at different temperatures, rigidity analysis, normal mode analysis and geometric simulations of motion confirm the flexibility of the cap region but suggest that the rest of the protein is largely rigid. Rigidity analysis indicates the distribution of hydrophobic tethers is appropriate to colder conditions, where the hydrophobic effect is weaker than in mesophilic conditions due to reduced water entropy. Thus, it is likely that increased substrate accessibility and tolerance to changes in water entropy are important for of EstN7's cold adaptation rather than changes in dynamics. The structural data has already been deposited in the PDB under accession code 7b4q. Included here is the: RMSD and RMSF profile data. Extracted B-factor data. CD data. The SEC profile data.
DOI: 10.17035/d.2021.0137591611
title: Ostwald ripening microkinetic simulation of Au clusters on MgO

description: We investigated the mechanisms and the microkinetics associated with the growth of Au clusters on the Mg(001) surface for clusters size in the range of 1 to 10 atoms. The dataset contains thermodynamic data (activations and reactions energies) and raw kinetics data that helped us bring the research conclusions. Upon growth, the number of inter-metallic interactions increases to the detriment of metal-support interactions. We highlighted the odd-even effect induced during the growth of Au clusters. The microkinetic model combined with DFT results provided a unique 'bottom-up approach of the Ostwald sintering of Au clusters on MgO.
DOI: 10.17035/d.2021.0137511663
title: Data for: QM/MM study of the reactivity of zeolite bound methoxy and carbene groups

description: This data object contains raw energies from which the the interaction energy of methoxy and carbene groups with a H-ZSM-5 zeolite framework have been calculated. The models from which the data has been obtained include molecular moieties as well as zeolite framework species, with and without framework bonded moieties.
DOI: 10.17035/d.2021.0135747960
title: Development of mammalian cell logic gates controlled by unnatural amino acids - data

description: The data revealed the incorporation efficiency of Lys(Boc) by different Pyl tRNA variants using a dual fluorescence reporter, in which mCherry serves as the transfection control and GFP directly correlates with unnatural amino acid incorporation. HEK293 cells were transfected with the reporter vector and cultured in the presence or absence of Lys(Boc) before subjecting to flow cytometry. Biological triplicates of flow cytometry results (*.fcs) are available here.
DOI: 10.17035/d.2021.0136161101
title: Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst - data

description: Ni-based catalysts are attractive alternatives to noble metal electrocatalysts for the hydrogen evolution reaction (HER). Herein, we present a dispersion-corrected density functional theory (DFT-D3) insight into HER activity on the (111), (110), (001), and (100) surfaces of metallic nickel nitride (Ni3N). A combination of water and hydrogen adsorption was used to model the electrode interactions within the water splitting cell. Surface energies were used to characterise the stabilities of the Ni3N surfaces, along with adsorption energies to determine preferable sites for adsorbate interactions. The surface stability order was found to be (111) &lt; (100) &lt; (001) &lt; (110), with calculated surface energies of 2.10, 2.27, 2.37, and 2.38 Jm−2, respectively. Water adsorption was found to be exothermic at all surfaces, and most favourable on the (111) surface, with Eads = −0.79 eV, followed closely by the (100), (110), and (001) surfaces at −0.66, −0.65, and −0.56 eV, respectively. The water splitting reaction was investigated at each surface to determine the rate-determining Volmer step and the activation energies (Ea) for alkaline HER, which has thus far not been studied in detail for Ni3N. The Ea values for water splitting on the Ni3N surfaces were predicted in the order (001) &lt; (111) &lt; (110) &lt; (100), which were 0.17, 0.73, 1.11, and 1.60 eV, respectively, overall showing the (001) surface to be most active for the Volmer step of water dissociation. Active hydrogen adsorption sites are also presented for acidic HER, evaluated through the ΔGH descriptor. The (110) surface was shown to have an extremely active Ni–N bridging site with ΔGH = −0.05 eV. The data underpinning the research are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 6 datasheets, which are named after the figure numbers. Data for the optimized structures are available in CONTCAR format of the VASP simulation program. The optimised structure of the bulk, clean surfaces, and adsorbate-surface systems are provided as VASP CONTCAR files, which can be viewed either by MS Office or WordPad and displayed using VESTA software. The projected density of states data consisting of two columns (energy (eV) vs DOS (arb. units) is also given, and can be plotted with any plotting software.
DOI: 10.17035/d.2021.0134567672
title: Hydrodynamic measurement data set characterising the wake behind a single and various twin vertical axis turbines

description: The wake characteristics behind a single vertical axis turbine (VAT) and a range of twin turbine configurations, separated by two lateral spacings (Sy) and rotating in various rotational directions, were characterised using small-scale laboratory experiments at the Hydro-Environmental Research Centre at Cardiff University. Analysed configurations include: Approach flow Single VAT (SVAT) Twin VAT – same rotational direction, Sy=1.5D Twin VAT – same rotational direction, Sy=2D Twin VAT – counter rotating forward, Sy=1.5D Twin VAT – counter rotating forward, Sy=2D Twin VAT – counter rotating backward, Sy=1.5D Twin VAT – counter rotating backward, Sy=2D with D being the turbine diameter (D=0.12m). Hydrodynamics were measured using acoustic Doppler velocimetry for 9 cross-sections (y-z plane) in downstream direction (x/D=1,1.5,2,3,4,5,6,8,10D), comprising of 12-14 velocity profiles in lateral direction and 20 measurement points in vertical direction. Additional, upstream flow conditions were measured approximately 1m upstream of the turbine (x/D=-8.33) for six velocity profiles. The data set comprises of eight excel files, i.e., one per tested configurations, presenting first and second order hydrodynamic statistic for each measurement positions.
DOI: 10.17035/d.2021.0133742344
title: Highly Efficient Field Emission Properties of Vertically Aligned 2D CuSe Nanosheets: an Experimental and Theoretical Investigation

description: We report the synthesis of klockmannite (CuSe) via a three-probe electrochemical set-up (chronoampereometry). The structural properties are examined by X-ray diffraction and Raman spectroscopy. Field emission scanning electron Microscope (FESEM) analysis revealed the formation of vertically aligned CuSe nanosheets with an average thickness of 34 nm and an average lateral size of 700 nm. The CuSe nanosheets exhibit impressive field electron emission characteristics with a turn-on field of 1.4 V/μm for 10 μA/cm2 emission current density. Also, a high current density of 5.8 mA/cm2 is observed at a relatively low applied field of 3.1 V/μm. Complementary first-principles DFT calculations show that CuSe displays metallic conductivity, and the (001) surface has a low work function of 5.12 eV, which is believed to be responsible for the impressive field emission characteristics. The data underpinning the work is available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 3 datasheets named according to their Figure numbers as they appear in the manuscript. The experimental data for XRD, current density vs applied field, Fowler–Nordheim (F-N), emission current stability (I-t) are provided. The data for the optimized structures of the bulk CuSe, CuSe(001) surface, the projected density of states (PDOS), and electrostatic potential for the (001) surface are also given.
DOI: 10.17035/d.2021.0134023831
title: Surface zeta potential and diamond growth on gallium oxide single crystal - data

description: The dataset contains two folders. One for Raman data and another for zeta potential. The Raman data was taken for three different wavelengths and the same are indicated in the file names. Data was taken for bare substrate, silicon dioxide and aluminium oxide covered substrates. Silicon dioxide and aluminum oxide were grown using atomic layer deposition. Data was also taken for diamond film deposited on silicon dioxide covered gallium oxide. The data is in text file format, the first column is wavenmuber and the second one is intensity. The zeta potential folder has data for bare substrate, silicon dioxide and aluminium oxide layers deposited on quartz, bare quartz and bare sapphire. The data is divided into two parts. One for acidic part and aother for basic part. The data is taken by varying the pH from a equlibirum point towards either aicdic or basic side byt the addition of acid or base respectively. 4 data points are taken for each pH. The standard deviation in pH and zeta for these 4 points is taken as the error in measurment.
DOI: 10.17035/d.2021.0133038189
title: Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study - data

description: The dataset presented is associated with a computational investigation of how guaiacol, a bio-mass model compound, undergoes hydrodeoxygenation on the surface of molybdenum carbide, in order to gain insight for biomass conversion processes. We use density functional theory computational simulations to model energetic processes, and transition state theory coupled with microkinetic modelling to simulate reaction rates. The dataset herein contains: a) the absolute energy used to determine relative energy changes b) the kinetic data used to determine reaction rates
DOI: 10.17035/d.2021.0133038780
title: Data for: A Computational Study of the Properties of Pd, Cu and Zn Surfaces

description: The dataset presented is associated with a computational investigation of the surface properties of Pd, Cu, and Zn metals, in order to gain insight for heterogeneous catalytic applications. We use density functional theory computational simulations to obtain materials properties that are subsequently analysed. The dataset herein contains: a) parameterisation of numerical settings for computation b) the absolute energy used to determine relative energy differences.
DOI: 10.17035/d.2021.0133683358
title: Data for: Triethylamine-water as a switchable solvent for the synthesis of Cu/ZnO catalysts for methanol synthesis from carbon dioxide hydrogenation

description: The dataset is for a set of Cu/ZnO materials synthesised using a triethylamine-water swithcable solvent system and tested as catalysts for carbon dioxide hydrogenation to methanol. The dataset contains X-ray diffraction characterisation data FTIR characterisation data Methanol synthesis catalyst testing data
DOI: 10.17035/d.2021.0131419068
title: ADV channel hydrodynamics data set for six engineered logjam structures

description: Using small-scale laboratory experiments, the upstream and downstream hydrodynamics of six idealised engineered logjams were investigated using Acoustic Doppler Velocimetry. Velocity profiles were measured along the channel centreline upstream and downstream of these jams. Velocity records were decomposed into time-averaged and fluctuation components, allowing the analysis of first and second order turbulence statistics at each measurement location and for each logjam. The data set comprises six excel files, with a separate file for each jam: S1 (non-porous jam), S2 (long, porous jam), S3 (long, open-porous jam), S4 (staggered jam), S5 (short, porous jam) and S6 (scaled, short, porous jam). The data for each measurement location is included in a separate worksheet, with streamwise distance expressed in vertical gap width (b0).
DOI: 10.17035/d.2021.0132824835
title: A residue free approach to water disinfection using catalytic in situ generation of reactive oxygen species - data

description: EPR data - .PAR file containing experimental data used to generate Fig 1 (a+b), Fig 3b and Fig 5b.EPR spectra may be opened with either Bruker WIN-EPR or the EasySpin toolbox in Mathworks MATLAB. Baseline correction may be performed in the Bruker WIN-EPR software, and spectral simulations are performed in EasySpin. Catalytic testing data - .XLS files used to generate Fig 2 (a-d), Fig 3 (a+c) and Fig 5 a. Cataltyic testing consists of H2O2 direct synthesis experiments (in both a batch and flow regime) E. coli remediation studies (in a flow regime) and biofilm remediation studies. XPS Data was acquired on a Thermo K-Alpha XPS system. Data is supplied in the common spectroscopy VAMAS (.VMS) format. It is recommended to use CasaXPS (v2.3.12 or better) to open and analyse.
DOI: 10.17035/d.2021.0131417060
title: Experimental dataset, analysing the impact of leaky barriers used for natural flood management on fish behaviour and channel hydrodynamics

description: Using scaled laboratory flume experiments we investigate how the physical design of four leaky barriers varying in porosity, length, provision of overhead cover, and color, impacts on fish movement and spatial usage, and the channel hydrodynamics. The experimental data sets consits of two excel files, including: (1) fish behaviour data: Three experiments were carried out as part of this study, analysing the impact of (a) leaky barrier length and porosity for four porous and non-porous leaky barriers; (b) leaky barrier colour by comparing an organge coloured non-porous barrier against a more natural, non-porous barrier; and (c) provision of overhead cover on fish spatial usage (i.e. time spent upstream, benath the barrier and downstream) and fish movement (i.e. number of upstream passes and percentage of upstream passing fish). Additional information on fish length and ID are also provided. (2) channel hydrodynamics: Upstream and downstream hydrodynamics were measured using Acoustic Doppler Velocimetry (ADV) along the main channel centerline for all four leaky barrier designs. Streamwise mean velocity profiles upstream and downstream of these barriers are summarised in the excel file.
DOI: 10.17035/d.2021.0130155196
title: A Novel Method for Automatic Detection of Incipient Micropitting in Ground Surfaces - data

description: Micropits are pits of less than 10 microns depth that are induced by repeated loading cycles in rolling/sliding contact. The data herein is a series of surface / replica surface scans (made using a surface profilometer) for two disks in a twin-disk test rig simulating gear-type contacts. The conditions used in the test were: 1.2GPa max. hertzian pressure (elliptical contact), slide-roll ratio 0.5, entrainment velocity 2m/s. Surface scans / replica surface scans were made at 0, 6k, 50k, 100k, 200k, 400k, 1 million and 2 million Fast surface cycles (slow surface cycles = 3/5 * fast surface cycles). Files are supplied as matlab matrices (.mat files), where x is circumferential on the disk, y is transversely across the disk, and z contains the heights of each measured point. Each surface is 6mm in the x-direction with an x spacing of 0.5µm, and profiles spaced at 3µm intervals in the y-direction. units are mm for x and y, and µm for z. In the file naming FD and SD denote fast or slow surface respectively. in FD cycles, loadstages are as below: LS00=unrun (0 cycles) - disk surface LS02=6k FD cycles - replica surface LS04=50 FD cycles - replica surface LS05=100k FD cycles - replica surface LS06=200k FD cycles - replica surface LS08=400k FD cycles - replica surface LS10=1 million FD cycles - replica surface LS12=2 million FD cycles - disk surface LS12Ac=2 million FD cycles - replica surface
DOI: 10.17035/d.2021.0129754256
title: 3D Pointcloud of Wolverhampton Library

description: Pointclouds generated using Faro® Focus 3D X130 Laser scanner processed with Faro SCENE® with Structure-From-Motion photogrammetric pointclouds created using Leica® X1 24mm F2.8 lens (35mm full frame equivalent) 12.2Mp APS-C CMOS sensor in RAW processed using Agisoft Photoscan®. Final outputs combined using Cloud Compare® and Autodesk Recap®. Surveyed as an archetypal building for the AHRC funded Shelf-Life: Reimagining the Future of Carnegie Public Libraries project 2017-21 [AH/P002587/1].
DOI: 10.48597/773m-s4zc
title: Measurement of Heavy metals at Bredkälen

description: Measurement of Heavy metals at Bredkälen
DOI: 10.48597/qfz4-7jga
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/2mwh-vavj
title: Measurement of Heavy metals at Råö

description: Measurement of Heavy metals at Råö
DOI: 10.17035/d.2021.0129745419
title: 3D Pointcloud of Middlesbrough Library

description: Pointclouds generated using Faro® Focus 3D X130 Laser scanner processed with Faro SCENE® with Structure-From-Motion photogrammetric pointclouds created using Leica® X1 24mm F2.8 lens (35mm full frame equivalent) 12.2Mp APS-C CMOS sensor in RAW processed using Agisoft Photoscan®. Final outputs combined using Cloud Compare® and Autodesk Recap®. Surveyed as an archetypal building for the AHRC funded Shelf-Life: Reimagining the Future of Carnegie Public Libraries project 2017-21 [AH/P002587/1].
DOI: 10.48597/2q9k-gaqu
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/8gke-qjcu
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/v6k6-hdb2
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen
DOI: 10.48597/znqs-ky24
title: Measurement of Mercury at Bredkälen

description: Measurement of Mercury at Bredkälen