cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2017.0042874284
title: The elasto-plastic behaviour of three-dimensional stochastic fibre networks with cross-linkers

description: Fibre network materials constitute a class of highly porous materials with low density, promising for functional and structural applications; however, very limited research has been conducted, especially on simulation and analytical models. In this paper, a continuum mechanics-based three-dimensional periodic beam-network model has been constructed to describe the stochastic fibre network materials. In this model, the density of the cross- linkers is directly related to the relative density of the fibre network materials, and the cross-linkers are represented by equivalent beam elements. The objective of this work was to delineate the elasto-plastic behaviour of the stochastic fibre network materials. Charac- teristic stress and strain derived from the total strain energy density have been adopted to reveal the yielding behaviour of the fibre networks. The results indicate that the stochas- tic fibre network materials are transversely isotropic. The in-plane stiffness and strength are much larger than those in the out-of-plane direction. For the fibre network materials with a small relative density, the relationship between the uniaxial yield strength and the relative density is a quadratic function in the x direction and is a cubic function in the z direction, which agree well with our dimensional analysis and are consistent with the rel- evant experimental results in literature. The yield surface depends strongly on the relative density and the connection between fibres.  Data comprises: statistics of the relative density and normalized Young’s modulus; ratios between reaction forces over 20 models; characteristic stress-strain relations; relationship between the relative density and the uniaxial yield strength; effects of relative density on the shear strength.
DOI: 10.17035/d.2018.0043032399
title: Hydrogen generation from additive-free formic acid decomposition under mild conditions by Pd/C: Experimental and DFT studies

description: Safe and efficient hydrogen generation and storage has received much attention in recent years. Herein, a commercial 5 wt% Pd/C catalyst has been investigated for the catalytic decomposition of formic acid at mild conditions to generate hydrogen that may be used in fuel cells to produce electricity.  The dataset provided contains information not already exposed in the main paper which brought us to the paper conclusions.  This dataset is composed of excel files with the numerical data of the performance. In each section of the excel file, there is a row with the conditions of the experiment, i.e. temperature, stirring rate, concentration of formic acid, mass of catalyst used and concentration of external standard. Below this informative row, the actual reaction dataset can be found. This is, a column with the time (h) when the sample was collected, two columns with the HPLC areas of formic acid and external standard, the concentration of formic acid (M) remaining in solution calculated from the HPLC areas, the actual conversion (%), TOF (h-1) and TON in subsequent columns. This way, every batch of reactions (effect of temperature, effect of formic acid concentration, stirring rate, etc) has been plotted in a separate graph as it has been displayed in the article.
DOI: 10.17035/d.2017.0041953338
title: Impact of Optimised Distributed Energy Resources on Local Grid Constraints

description: The impact of optimised distributed energy resources investment decisions in Distributed Energy Resources Customer Adoption Model (DER-CAM) were tested on the connecting network grid constraints. The test case study was a mid-rise apartment. Electricity demand data (weekdays, peak days and weekend days) for the mid-rise apartment used in the paper can be accessed from https://building-microgrid.lbl.gov/projects/how-access-der-cam . The output from the DER-CAM model is read by a MATLAB script and send to a text file for power flow analysis in NEPLAN software, NEPLAN is a power system analysis software (http://www.neplan.ch/). The output of the power flow analysis is plotted as voltage profiles (available as: voltage_profiles.xlsx) for three day-types (week, peak, weekend) each representing the 12 months of the year (24 × 12 = 288. Data points standings is available as: data_points.xlsx). Multiplying the data points by the three day-types gives a total of 864 data points for the power-flow in NEPLAN. The energy losses are plotted for the overall microgrid and is available as: energy_losses.xlsx). The microgrid network data is available as: microgrid_network.pdf.
DOI: 10.17035/d.2017.0042752202
title: Structural characterisation and catalytic testing data of shell-core catalysts comprising vanadia-on-haematite

description: Catalysts designed with a shell-core motif comprising vanadia on haematite have been found to be effective catalysts for methanol selective oxidation to formaldehyde. They are of interest not solely for their abilities in this reaction, but as a means of gauging the applicability of vanadia to the shell-core motif explored previously in the Bowker group.  This dataset includes data from characterisation techniques and catalytic testing. The following characterisation methods were employed (with dataset contents/column headings detailed):      Raman spectroscopy - Raman shift (cm-1) and signal intensity (arbitrary units)     XRD - 2Theta (°) and signal intensity (arbitrary units)     Diffuse Reflectance Infrared Fourier Transform Spectroscopy - wavenumber (cm-1) and diffuse absorbance (arbitrary units)     X-ray Absorbance Spectroscopy - Energy (eV) and normalised absorption (abitrary units)  The following catalytic testing was performed:      Temperature Programmed Desorption - a catalyst sample was dosed with microlitre quantities of methanol at 35°C under flowing He, and then heated to 500°C at a ramp rate of 10°C/min while a mass spectrometer measured the products and emissions from the catalyst. Data include Elapsed Time (s), Sample Temperature (°C) and MS signals for relevant analytes (e.g. formaldehyde, CO2, etc.). This technique provides quick determination of shell-core segregation through the nature of products observed: formaldehyde in TPD is indicative of good segregation.     Pulsed Flow Reaction/Selectivity & Conversion data - a catalyst was heated from 35°C to 500°C under an O2/He atmosphere, and microlitre quantities of methanol were injected every two minutes. Data given as for TPD.
DOI: 10.17035/d.2017.0041041452
title: Multi-objective Operation Optimization of an Electrical Distribution Network with Soft Open Point

description: Soft Open Point (SOP) is a distribution-level power electronic device with the capability of real-time and accurate active and reactive power flow control. With the increasing amount of distributed generation (DG) integrated into electrical distribution networks, various operational problems, such as excessive power losses, over-voltage and thermal overloading issues become gradually remarkable. Using SOP is an innovative approach for power flow and voltage controls, as well as to accommodate large DG penetrations. The performance evaluation model of SOP in multi-objective operation optimization of a distribution network is developed in MATLAB, and applied to a modified 69-bus benchmark test system.  This dataset contains details of the test network (topology, load, locations of SOP and DG, etc). It also contains the Pareto optimal solutions of the network operation, and the corresponding SOP optimal set-points, with DG penetration increases from 0 to 200% in the network.
DOI: 10.17035/d.2017.0041619600
title: Hierarchical Microgrid Energy Management in an Office Building

description: A two-stage hierarchical Microgrid energy management method in an office building is proposed, which considers uncertainties from renewable generation, electric load demand, outdoor temperature and solar radiation. In stage 1, a day-ahead optimal economic dispatch method is proposed to minimize the daily Microgrid operating cost, with the virtual energy storage system being dispatched as a flexible resource. In stage 2, a two-layer intra-hour adjustment methodology is proposed to smooth the power exchanges at the point of common coupling by coordinating the virtual energy storage system and the electric vehicles at two different time scales. A Vehicle-to-Building control strategy was developed to dispatch the electric vehicles as a flexible resource. Numerical studies demonstrated that the proposed method is able to reduce the daily operating cost at the day-ahead dispatch stage and smooth the fluctuations of the electric power exchanges at the intra-hour adjustment stage.  The dataset contains details of the test office building with electric vehicles integrated (thermal parameters, volume, outdoor temperature data, solar radiation data, electrical load, internal heat gain data and real-time electricity purchasing price, etc). It also contains the optimal dispatch results of the virtual energy storage system and the electric vehicles at both day-ahead and intra-hour stages.
DOI: 10.17035/d.2017.0041796607
title: Frustrated Lewis Pair (FLP)-Catalyzed Hydrogenation of Aza-Morita-Baylis-Hillman Adducts and Sequential Organo-FLP Catalysis

description: Herein we report the metal-free diastereoselective frustrated Lewis pair (FLP)-catalyzed hydrogenation of aza- Morita-Baylis-Hillman (aza-MBH) adducts, accessing a diverse range of stereodefined β-amino acid derivatives in excellent isolat- ed yields (28 examples, 89% average yield, up to 90:10 d.r.). Furthermore, sequential organo-FLP catalysis has been developed. An initial organocatalyzed aza-MBH reaction followed by in situ FLP formation and hydrogenation of the electron-deficient α,β- unsaturated carbonyl compounds can be performed in one-pot, using DABCO as the Lewis base in both catalytic steps.  Analysis of reaction products from this methodology resulted in the following data: 1H, 19F and 13C NMR raw data files; IR spectra; High Resolution Mass Spectrometry spectra.
DOI: 10.17035/d.2017.0040924851
title: Simulation of Mirror Electron Microscopy Caustic Images in Three-Dimensions

description: Three-dimensional (3D) image simulation methods are applied to interpret mirror electron microscopy (MEM)images obtained from a movie of GaAs droplet epitaxy. The data for the 3D surface height map of the t = 20 min shape is in Fig2a in the format (x, y, height) with units in microns. The equations used to generate this height function are contained in Fig2a_Eqns. The surface profile (a slice through the 3D height map) and equipotential traces of Fig. 2b are contained in Fig2b_Height and Fig2b_Eqp1-5 respectively, and similarly for Fig. 2c. The format is (x, height) with units in microns.  Figure 3 gives an example of the Voronoi method. Figure 3a contains a sample grid of positions contained in file Fig3a in the format (x, y) in arbitrary units (e.g. microns). Figure 3b is made up of a list of electron positions in Fig3b_Points in (x, y) format, and the file generated by the software package qHull (obtained from http://www.qhull.org) is in Fig3b_Voronoi. In this 'Voronoi' file, the first line is the number of dimensions (2); the second line is in the format (total number of Voronoi vertices (V) which form the Voronoi regions, the number of positions (P), the number one); the next 'V' lines give the positions of the Voronoi vertices in (x, y) format starting with the position representing infinity; and the remaining 'P' lines describe the Voronoi region for each position, in the format of (number of vertices used to define the region, the label of each vertex used). Similarly, Fig3c_Points and Fig3c_Voronoi are the relevant data files for Figure 3c.  Fig4ab is the experimental MEM image data in (red, green, blue) format. Fig4c,d are the atomic force microscope height data, giving surface height values in nm at equally spaced points or pixels on a 128 by 128 grid. The grid separation is 6229.9/127 nm in x and y. Fig4e,f 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 71st x pixel in (c), and (f) corresponds to a line trace in y along the 69th x pixel in (d).   Figure 5 uses the same format and data file structure as Fig. 2 but for the t = 15 min shape.  Data files Fig6a and Fig6b contain simulated MEM images in the format (x, y, intensity) for the surfaces in Fig. 5a and Fig.2a, respectively, with distances in nm and the intensity normalised so that '1' corresponds to uniform or background intensity.
DOI: 10.17035/d.2017.0040827720
title: Optical Microscopy as a probe of the rate limiting transport lifetime in InSb/Al1-xInxSb quantum wells

description: Differential interference contrast DIC (Nomarski) imaging has been performed on various InSb QW 2DEG materials at an optical magnification of ×50. Image analysis techniques were employed to extract the average number of features and corresponding feature size for each sample. Data for this is presented in a tab separated .txt file, with data columns corresponding to the experimentally measured sample mobility (in [cm^2/Vs]) and corresponding Drude mean free path (in [um]), measured using standard Hall techniques at 3K, and over a range of magnetic field from -0.6T to 0.6T, average feature diameter (in [um]) and associated error (in [um]).  Files containing the measured mobility and 2D carrier density from the standard Hall measurements described above are presented in two files. One file contains data for a single growth batch, broadly defining 3 regimes in the mobility vs carrier density, firstly increasing, then plateauing and finally decreasing. The other file contains Hall data for other growth batches. Files are tab separated .txt files with columns corresponding to carrier concentration (n2D) (in [m^-3]) and mobility (in [m^2/Vs]).  A transport lifetime model has been employed to match predicted mobility given measured carrier density to the measured mobility. Standard scattering terms have been implemented, including a non-parabolic effective mass, and a modified remote ionised impurity scattering term to account for a spread of dopant as opposed to a single dopant plain. Also included is a scattering term related to the surface features observed through Nomarski imaging. Files are tab separated .txt files with columns corresponding to: Temperature[K], Remote Ionised Impurity Mobility[cm^2/Vs], Background Impurity[cm^2/Vs], Interface Roughness[cm^2/Vs], Acoustic Phonon[cm^2/Vs], Optical Phonon[cm^2/Vs], Surface Feature[cm^2/Vs] and Total Mobility[cm^2/Vs]. Also included is a tab separated .txt file containing experimentally measured mobility [cm^2/Vs] as a function of temperature [K].  A Monte-Carlo simulation has been used combining Landauer-Buttiker theory and a Drude model to simulate mobilities and currents due to potential barriers at surface feature boundaries. The resultant mobility for barriers of 1 to 50 monolayers (MLs) is presented in a tab separated file, where the first column corresponds to temperature [K] and the remaining columns are the mobility (in [cm^2/Vs]) for barrier thicknesses (in [ML]), with the header giving the specific barrier width. Also included is a tab separated file .txt containing data for barrier transmission as a function of energy, T(E), for barriers from 1 to 50 ML, and fermi distributions, f(E), as a function of energy for 3K and 300K. The first column corresponds to temperature [K], the next columns give T(E) for the barrier thickness given in the header and the final columns give f(E) for the thicknesses given in the header.
DOI: 10.17035/d.2017.0040855241
title: Catalytic influence of water vapor on lean blowoff and NOx reduction for pressurized swirling syngas flames

description: It has become increasingly cost-effective for the steel industry to invest in the capture of heavily carbonaceous BOF (Basic Oxygen Furnace) or converter gas, and use it to support the intensive energy demands of the integrated facility, or for surplus energy conversion in power plants. As industry strives for greater efficiency via ever more complex technologies, increased attention is being paid to investigate the complex behavior of by-product syngases. Recent studies have described and evidenced the enhancement of fundamental combustion parameters such as laminar flame speed due to the catalytic influence of H2O on heavily carbonaceous syngas mixtures. Direct formation of CO2 from CO is slow due to its high activation energy, and the presence of disassociated radical hydrogen facilitates chain branching species (such as OH), changing the dominant path for oxidation. The observed catalytic effect is non-monotonic, with the reduction in flame temperature eventually prevailing, and overall reaction rate quenched. The potential benefits of changes in water loading are explored in terms of delayed lean blowoff, and primary emission reduction in a premixed turbulent swirling flame, scaled for practical relevance at conditions of elevated temperature (423 K) and pressure (0.1-0.3 MPa). Chemical kinetic models are used initially to characterize the influence that H2O has on the burning characteristics of the fuel blend employed, modelling laminar flame speed and extinction strain rate across an experimental range with H2O vapor fraction increased to eventually diminish the catalytic effect. These modelled predictions are used as a foundation to investigate the experimental flame. OH* chemiluminescence and OH planar laser induced fluorescence (PLIF) are employed as optical diagnostic techniques to analyze changes in heat release structure resulting from the experimental variation in water loading. A comparison is made with a CH4/air flame and changes in lean blow off stability limits are quantified, measuring the incremental increase in air flow and again compared against chemical models. The compound benefit of CO and NOx reduction is quantified also, with production first decreasing due to the thermal effect of H2O addition from a reduction in flame temperature, coupled with the potential for further reduction from the change in lean stability limit. Power law correlations have been derived for change in pressure, and equivalent water loading. Hence, the catalytic effect of H2O on reaction pathways and reaction rate predicted and observed for laminar flames, are compared against the challenging environment of turbulent, swirl-stabilized flames at elevated temperature and pressure, characteristic of piratical systems.
DOI: 10.17035/d.2017.0040535794
title: Investigating the geometrical preferences of a flexible benzimidazolone-based linker in the synthesis of coordination networks

description: Seven new structures were synthesised using a flexible benzimidazolone diacetic acid linker and Mg, Ca, Sr, Ba, Mn, Cu and Zn. The data included consist of structural information (.cif files), bulk phase purity analysed by PXRD (.raw), TGA (.txt), IR (.txt) and NMR.  A series of new group 2 coordination networks, MgL = {MgL(H2O)(DMF)0.75}∞, CaL = {CaL(DMF)2}∞, SrL = {SrL(H2O)0.5}∞ and BaL = {BaL(H2O)0.5}∞, were synthesised using a flexible benzimidazolone diacetic acid linker (L) in which the two carboxylic acid binding sites are connected to a planar core via {-CH2-} spacers that can freely rotate in solution. In a ‘curiosity-led’ diversion from group 2 metals, the first row transition metal salts Mn2+, Cu2+ and Zn2+ were also reacted with L to yield crystals of MnL = {MnL(DMF)(H2O)3.33}∞, Cu3L2 = {Cu3L2(DMF)2(CHO2)2}∞ and ZnL = {ZnL(DMF)}∞. Crystal structures were obtained for all seven materials and all materials were also characterised by powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA).  The dataset included consist of structural information from the crystal structures(.cif files). The bulk phase purity was analysed by PXRD (.txt), TGA (.txt), IR (.txt) and NMR. The PXRD files consist of columns for values of 2theta (˚) and intensity (arbitrary units). TGA data consists of columns for time (seconds), unsubtracted weight (milligrams), baseline weight (milligrams), program temperature (˚C) and sample temperature (˚). N.B. The approx. gas flow and R25 diagnostic temperature column are not required. IR data consists of columns of wavenumber (cm-1) and transmission value (%). NMR data files contain the 'fid' file that is needed to open the data in NMR software.
DOI: 10.17035/d.2017.0040699004
title: Performance of an Electrical Distribution Network with Soft Open Point during a Grid Side Fault

description: Soft Open point (SOP) is a power electronic device installed in place of normally open points in electrical system. Simulations are carried out on an 11kV UK generic distribution network model with SOP developed in PSCAD/EMTDC.  This data sets collects the simulated values of the symmetrical components of voltages and current measured at the grid connection point of the SOP. The measurements are for the network under a line-to-ground, a line-to-line and a three-phase fault. The calculation of the Fault-Index values used for fault detection is collated for all cases.  The data set also includes the range of SOP set points to achieve various case studies and the corresponding network measurements.  The link to the United Kingdom Generic Distribution System (UKGDS) is provided. UKGDS is a collection of power system network models that are representative of UK distribution networks.
DOI: 10.17035/d.2017.0040809826
title: Calculated structures for "The Adsorption of Cu on the CeO2(110) surface"

description: There is currently a strong drive in hetereogeneous catalysis to replace precious metals with low Earth abundance with more sustainable materials. Cu/CeO2 is a promising new material in the area of NOX reduction and as such the interaction of the Cu component with the oxide support is of fundamental instance. In the publication related to this work we use a combination of experimental XANES and EXAFS alongside DFT calculations to understand the fundamental bonding between Cu atoms and the CeO2(110) surface. In this data set the structures reported are contained as co-ordinate files in the common crystallography data base .cif format. The structures are logically organised into folders following the structure types discussed in the paper.