cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2017.0032561022
title: Survey data: definining and measuring communication flexibility for smart logistics

description: This is a survey data set that holds all respondents' responses in our questionnaire survey. The primary aim of this survey was to statistically test a structural equation model of IT flexibility and its direct & indirect impact on firm performance. The questionnaire was divided into five sections (A-E). Section A is to provide the respondents’ organisation and the types of ICT utilised. Section B provides a list of questions covering the three types of IT flexibility by which respondents have to provide responses via a 7-point Likert scale ranging from strongly agree to strongly disagree.  Questions in Section C are indicators of a construct (Process Integration Capability) while Section D is about firm performance. Finally Section E asks the general background information of the respondents themselves.
DOI: 10.17035/d.2017.0031470069
title: Droplet Epitaxy Image Contrast in Mirror Electron Microscopy

description: Image simulation methods are applied to interpret mirror electron microscopy (MEM) images obtained from a movie of GaAs droplet epitaxy. The data for the surface profile and equipotential traces in Fig. 2 is contained in files Fig2height and Fig2EQ1-5, respectively. The format is (x, height) with units in microns. Figure 3 combines experimental data (top row) with four images simulated by ray tracing in an electric potential solved by finite element methods. The image intensity data is contained in file Fig3a in (red, green, blue) format and the simulated MEM image intensity data in Fig3b_A to D in the form (x, y, intensity). Atomic force microscope height data is shown in the top row of Fig. 4 and the corresponding data is contained in Fig4a-d (from left to right) in nm at equally spaced points or pixels on a 128 by 128 grid. The grid separation is 49.8 nm in x and y. Fig4e-h are line traces through the 3D data, in the format of (y, height) in nm. (e) corresponds to a line trace in y along the 92nd x pixel in (a), (f) corresponds to a line trace in y along the 56th x pixel in (b), (g) corresponds to a line trace in y along the 71st x pixel in (c), and (h) corresponds to a line trace in y along the 69th x pixel in (d). Fig5a-d contains surface height data in the format (x, height) in microns using interpolated functions included in file Fig5interpolate. Individually traced electron paths for Fig. 6a and Fig. 7a are contained in folders RawdataFig6 and RawdataFig7, respectively. Data is in the form (x, L - z) in m. The last line has the form (x, xVelocity/(-zVelocity) + x/(4*(L - delta))), where delta is the turning point distance, and xVelocity and zVelocity correspond to the velocities in those dimensions at the exit point. These two parameters were used in figures 6b and 7b to draw straight apparent rays near the virtual image plane, e.g. at a distance D the x coordinate on the plane is (x - D * (xVelocity/(-zVelocity) + x/(4*(L - delta))).
DOI: 10.17035/d.2017.0031596697
title: Transport of indirect excitons in high magnetic fields

description: Simulation data for the transport, thermalization and optical decay of indirect-magnetoexcitons in coupled quantum wells. GS.dat contains the magnetic field dependence of the properties of the exciton ground state. The columns are magnetic field [T], optical transition energy [meV], oscillator strength, Bohr radius [nm], effective mass [m_0], radiative lifetime [ns] and dipole moment [nm]. The following files contain data on the in-plane profiles of the exciton cloud. In all cases, the first column is the in-plane coordinate in micrometers. The remaining columns are the profiles for magnetic field 0, 2, 4, 6, 8 and 10 T; density.dat – density [109/cm2] diffCoeff.dat – diffusion coefficient [cm2/s] PL.dat – photoluminescence intensity [arb. units] temperature.dat – temperature [K] lifetime.dat – optical lifetime [ns]
DOI: 10.17035/d.2017.0032309924
title: Transport of indirect excitons in high magnetic fields

description: Simulation data for the transport, thermalization and optical decay of indirect-magnetoexcitons in coupled quantum wells. GS.dat contains the magnetic field dependence of the properties of the exciton ground state. The columns are magnetic field [T], optical transition energy [meV], oscillator strength, Bohr radius [nm], effective mass [m_0], radiative lifetime [ns] and dipole moment [nm].  The following files contain data on the in-plane profiles of the exciton cloud. In all cases, the first column is the in-plane coordinate in micrometers. The remaining columns are the profiles for magnetic field 0, 2, 4, 6, 8 and 10 T; density.dat – density [109/cm2] diffCoeff.dat – diffusion coefficient [cm2/s] PL.dat – photoluminescence intensity [arb. units] temperature.dat – temperature [K] lifetime.dat – optical lifetime [ns]
DOI: 10.17035/d.2017.0031438135
title: Two Photon Lithography for 3D Magnetic Nanostructure Fabrication

description: Magneto-optical Kerr effect (MOKE) magnetometry data: A 150 mW, 650 nm laser was attenuated to a power of approximately 50 mW, expanded to a diameter of 1 cm, and passed through a Glan-Taylor polarizer to obtain an s-polarized beam. The beam was then focused onto the sample using an achromatic doublet (f = 30 cm), to obtain a spot size of approximately 50 μm2. The reflected beam was collected using an achromatic doublet (f = 10 cm) and passed through a second Glan-Taylor polarizer, from which the transmitted and reflected beams were directed onto two amplified Si photodetectors, yielding the Kerr and reference signals, respectively. A variable neutral density filter was used to ensure that the reference and Kerr signals were of similar values. Subtraction of the reference from the Kerr signal compensates for any change in the laser intensity drift and also eliminates any small transverse Kerr effect from the signal.  Here, we provide MOKE data for both angled single wires and tetrapod samples:  single_wires_parallel_long.txt :  Single wires with field applied along projection of long axis onto substrate.  single_wires_perp_long.txt :  Single wires with field applied perpendicular to projection of long axis onto substrate.  tetrapod_Parallel_lower_wires.txt : Tetrapod structures with field applied along projection of lower wires onto substrate.   tetrapod_Parallel_upper_wires.txt : Tetrapod structures with field applied along projection of upper wires onto substrate.   In the above file  the data is tab delimited. The first column is the magnetic flux density in Tesla  measured at the sample position. The second column is the normalised MOKE signal.   Two-photon lithography feature size data: Vertical magnetic nanowires which were fabricated using two-photon lithography (TPL) and electrodeposition were measured using scanning electron microscopy. The laser power used in TPL was varied yielding channels of different diameter. This yielded data where feature size can be plotted against laser power.  Feature Size Data.txt : First column is laser power (%) and second column is feature size (microns)
DOI: 10.17035/d.2017.0031451429
title: Vulnerability Assessment of European Gas supply

description: As indigenous natural gas reserves within the European Union (EU) decline, higher gas imports are expected in order to meet future EU gas demand. Natural gas will be transported across considerable distances from regions of gas reserves to European consumers. This raises security of gas supply concerns especially for EU countries that depend heavily on a single supply source or major transit route. A linear programming model of the European gas supplies was developed and used to investigate the impact of loss of the Ukraine transit capacity on gas supply from Russia to Europe. Two demand scenarios – that is a reference case and a high demand case in the winter of 2014/2015 were investigated. The results have shown that gas flows on interconnectors and from storage and liquefied natural gas import terminals compensated for the supply shortfall. Furthermore, to mitigate the effect of the supply shortage, the impact of increasing the capacities of selected pipelines within the EU was compared against increasing the maximum storage withdrawal rates in southeast Europe. Higher storage withdrawal rates achieved lower demand curtailment than the additional interconnector capacity in both scenarios.  Data comprises: Domestic production and gas import supplies to Europe – No transit capacity loss;  Gas withdrawn from European storage facilities - No transit capacity loss;  Domestic production and gas import supplies to Europe – Loss of Ukraine transit capacity;  Gas withdrawn from storage – Loss of Ukraine transit capacityCompariso of Unmet;  Demand for the mitigation measures - high demand;  European gas demand data for reference case;  European gas demand data for hugh-demand case;  Supply data for national production;  Gas storage data;  Maximum interconnector capacities between connected countriesLNG regasification capacities.
DOI: 10.17035/d.2016.0011382152
title: Muon spin relaxation data for NbFe2

description: The magnetic ground state of nominally stoichiometric single crystalline NbFe2 is investigated by bulk magnetisation and muon spin relaxation techniques. Magnetic order clearly emerges below the critical temperature TN=10.3 K and is dominated by randomly orientated quasi-static moments. The local field distribution observed by muons can be explained by the phenomenological Gaussian-broadened-Gaussian Kubo Toyabe relaxation function. The observed short range order could be used to describe a new magnetic ground state, but a helical spin density wave with an incommensurate amplitude modulation cannot be ruled out. The sensitivity of μSR to the local magnetic field distribution in the vicinity of the quantum critical point (QCP) in NbFe2 is clearly demonstrated via comparison with already published work. This suggests detailed measurements of the muon relaxation as the QCP is approached will reveal further details of the field distribution and fluctuations in Nb1−yFe2+yNb1−yFe2+y.  Raw musr data for NbFe2 is stored, in standard nexus format. All necessary data is in the header files to view the time stamped decay spectra along with the temperature and field.
DOI: 10.17035/d.2016.0011488532
title: H2 production by the photocatalytic reforming of cellulose and raw biomass using Ni, Pd, Pt and Au on titania

description: A method has been developed for sustainable hydrogen production using sunlight and biomass. It is shown that cellulose can be photoreformed to produce hydrogen, even in solid form, by use of metal-loaded titania photocatalysts. The experiments performed verified that the process is enabled by initial hydrolysis via glucose, which itself is shown to be efficiently converted to produce hydrogen by photocatalysis. Importantly, it is shown that not only precious metals such as Pt, Pd and Au can be used as the metal component, but also much more economic and less environmentally damaging Ni is effective. Even more importantly, we show for the first time, to the best our knowledge, that fescue grass as raw biomass can be effective for hydrogen production without significant pretreatment.
DOI: 10.17035/d.2016.0008219810
title: Interaction of model natural organic matter with goethite α-FeO(OH) surfaces

description: The interaction of methanoic acid, hydroxamic acid and hydroxyethanal with various goethite α-FeO(OH) surfaces has been investigated using atomistic simulation techniques. Goethite is one of the most common forms of iron (hydr)oxide acting as a powerful remover in environmental remediation processes. The work involved studying the adsorption modes and strength of interaction of the major goethite surfaces with three organic molecules. The data described here are ASCII files containing the data for the contour plots of the interfacial energy between the hydroxamic acid molecule and the goethite {001} surface at different heights and rotations. Calculations were carried out using the Minimum Energy Techniques Applied to Dislocation, Interface and Surface Energies (METADISE) code.
DOI: 10.17035/d.2016.0008719302
title: Extraction of electron quantum lifetimes at low magnetic field in an InSb/In1-xAlxSb quantum well 2DEGs

description: Datafile 1 includes modelled results for the thermal damping term in the theoretical expression for the amplitude of observed Shubnikov de Haas oscillation in InSb/AlInSb and GaAs/AlGaAs 2DEGs at 650mK and 3K for each.  This is in five column excel spreadsheet format with column headers describing content in each column.  Datafile 2 includes high magnetic field Shubnikov de Haas and quantum Hall data, stored in three column excel spreadsheet format, with column headers.  Datafile 3 includes low field double differential data related to file 2, but now transposed to 1/B as opposed to directly against B.  This also includes the longitudinal resistance, Hall resistance, and Fourier transform of the double differential data.  All columns are headed with data title. Datafile 4 includes Dingle plot data (Dingle parameters extracted from the previous datafile, against 1/B).  Data is in Excel format, with column headings identifying data.
DOI: 10.17035/d.2016.0008121157
title: Partial oxidation of greigite Fe₃S₄(001) surface by water

description: The partial oxidation of greigite (Fe3S4) by water has been investigated using density functional theory (DFT) calculations. Fe3S4 is a mineral found in aquatic environments and therefore one of the main causes of acid rock drainage (ARD) or acid mine drainage (AMD). The work involved studying three oxidation mechanisms with different water coverages and pH. The data described here are ASCII files containing the data for the equation of state (energy of the cell vs lattice parameter) along with the atomic spin moments and charges of bulk Fe3S4; energy, atomic charges and infrared spectra of adspecies at each reaction state for each mechanistic pathway; pH, hydrogen sulfide concentration, entropy of water gas and hydrogen sulfide gas as a function of temperature for Fe3S4 oxidation and density of states of bulk Fe3S4 and its (001) surface. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2017.0031643370
title: Determination of a Complex Crystal Structure in the Absence of Single Crystals: Analysis of Powder X-ray Diffraction Data, Guided by Solid-State NMR and Periodic DFT Calculations, Reveals A New 2'-Deoxyguanosine Structural Motif

description: Derivatives of guanine exhibit diverse supramolecular chemistry, with a variety of distinct hydrogen-bonding motifs reported in the solid state, including ribbons and quartets, which resemble the G-quadruplex found in nucleic acids with sequences rich in guanine. Reflecting this diversity, the solid-state structural properties of 3',5'-bis-O-decanoyl-2'-deoxyguanosine, reported in this paper, reveal a hydrogen-bonded guanine ribbon motif that has not been observed previously for 2'‑deoxyguanosine derivatives. In this case, structure determination was carried out directly from powder X-ray diffraction (XRD) data, representing one of the most challenging organic molecular structures (a 90-atom molecule) that has been solved to date by this technique. While specific challenges were encountered in the structure determination process, a successful outcome was achieved by augmenting the powder XRD analysis with information derived from solid-state NMR data and with dispersion-corrected periodic density functional theory (DFT) calculations for structure optimization. The synergy of experimental and computational methodologies demonstrated in the present work is likely to be an essential feature of strategies to further expand the application of powder XRD as a technique for structure determination of organic molecular materials of even greater complexity in the future.  The dataset consists of the powder XRD data, with data provided in both the raw format, as generated by the Bruker D8 Diffractometer, and in the cpi format, together with three magres files generated by the program CASTEP when calculating NMR parameters from our crystal structure.
DOI: 10.17035/d.2017.0030964432
title: Temperature correction for cylindrical cavity perturbation measurements

description: This dataset demonstrates a method for temperature correcting microwave cavity perturbation measurements by monitoring two modes; one which is perturbed by the sample and one which is not (referred to as a nodal mode). The nodal modes used (TM310 and TE311 for an axial sample in a cylindrical cavity) are subject only to sample-independent influences. To demonstrate this technique the bulk permittivity of a PTFE rod has been measured under varying temperature conditions. The results show that without correction, the measured temperature dependent dielectric constant has large variations associated with the stepped and linear temperature ramping procedures. The corrected response mitigates systematic errors in the real part. However, the correction of the imaginary part requires careful consideration of the mode coupling strength.
DOI: 10.17035/d.2016.0012070323
title: Probabilistic wind-power forecasting model - case study datasets

description: The file named “InputData.xlsx’ is related to the wind power data used to train the model. The data consisted of half-hourly aggregated wind power values from wind farms across the Great Britain for the period of 01/03/2014–30/9/2014. Column headings are included to explain the variables.  The file named “Outputs.mat’ is related to model outputs. This file can be opened only if you have installed MATLAB at your system.  Once opened, a file of type “struct” includes all the forecast for different cases. This file is divided into fields, each of them representing a different scenario. So, the fields are divided based on the: Number of Generated Forecasts; Number of Magnitude Classes used for the training process; The update frequency of the model (forecasting process).  For example the file “Outputs.Num_Of_Forecasts1000.MagnitudeClasses10.UpdateFreq16” shows the generated 1000 weekly forecasts, when using 10 Magnitude classes for the training and updating the model every 16 half hours.  Column headings are provided to help understand its column. The actual data are provided in order to compare the generated forecasts with them and evaluate the performance of the model.
DOI: 10.17035/d.2016.0011474097
title: Optimal operation of soft open points in medium voltage electrical distribution networks with distributed generation

description: A soft open point (SOP) is a power electronic device, usually using back-to-back voltage source converters (VSCs), installed at a previously normally open point of a distribution network. Due to its flexible and accurate control of power flows, an SOP is versatile, and increasingly being considered to mitigate voltage and thermal constraints in medium voltage (MV) networks with high penetrations of distributed generation (DG). A Jacobian matrix - based sensitivity method was used to define the operating region of an SOP when the grids/feeders at the two terminals of the SOP have various load and generation conditions, and the SOP operating region was visualized in a graphical manner. The exact operating set-points were determined by adopting a non-linear optimization considering separately different objectives. The methodology was demonstrated on an 11 kV network, considering three optimization objectives with different DG penetrations and different network observabilities. Results showed that the use of an SOP significantly increases the network’s DG hosting capacity. The objective for voltage profile improvement increased the headroom of the voltage limits by the largest margin, at the expense of increased energy losses. In contrast the objectives to achieve line utilization balancing and energy loss minimization showed the most improvement in circuit utilization and in limiting energy losses. The work helps electricity network operators to visualize an SOP’s operation status, and provides high level decision support, e.g. selecting control schemes and restraining SOP operational boundaries.   The dataset provides details of the   normalised load profiles including residential, commercial and industrial;  normalised DG profiles including PV and wind;  These data were used to the example MV distribution network using the proposed method. The data was provided in a .csv format.   Research results based upon these data are published at http://doi.org/10.1016/j.apenergy.2016.10.031(external link)
DOI: 10.17035/d.2016.0009251548
title: Evolutionary simulation of social comparison heuristics

description: Data concerning a framework used to simulate the evolution of social comparison heuristics.
DOI: 10.17035/d.2016.0009299603
title: Pd segregation to the surface of Au on Pd(111) and on PdTiO2(110)

description: The interaction of Au and Pd in bimetallic systems is important in a number of areas of technology, especially catalysis. In order to investigate the segregation behaviour in such systems, the interaction of Pd and Au was investigated by surface science methods. In two separate sets of experiments, Au was deposited onto a Pd(111) single crystal, and Pd and Au were sequentially deposited onto TiO2(110), all in ultra-high vacuum using metal vapour deposition. The following data are provided. Au4f/Pd3d XPS peak area ratio vs annealing temperature for thick and thin films
of Au on Pd(111). Initial sticking probability of CO at 393 K after annealing a Au dosed (50 s) Pd(111) surface at increasing temperatures for 300 s. Raw XPS (x-ray photoelectron spectroscopy) data plots the binding energy (eV) vs counts per second (arbitrary units) along the x and y-axis respectively. The XPS data is in a three-column format: the first column of each result shows the raw data (the counts per second, CPS), the second column shows the background applied to the raw data in order to account for any noise in the spectra, the third column shows the resulting value when the background is subtracted from the raw data. LEIS (low energy ion scattering) measurements giving the energy, in electron volts (eV), across the x-axis and counts (arbitrary units) along the y-axis. LEIS peak heights were taken using a linear background. The XPS data plots the binding energy (eV) vs counts per second (arbitrary units) along the x and y-axis respectively. The XPS data is in a three-column format: the first column of each result shows the raw data (the counts per second, CPS), the second column shows the background applied to the raw data in order to account for any noise in the spectra, the third column shows the resulting value when the background is subtracted from the raw data.