cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2017.0031987005
title: Preventing DC over-voltage in multi-terminal HVDC transmission

description: A study was made of power reduction control which is used to avoid DC over-voltage for multi-terminal HVDC transmission of offshore wind power. Voltages and frequencies of offshore AC wind farm networks are used for transmitting control signals for the power reduction control. These methods do not require fast communication. Power reduction sharing among the offshore wind farms using the different control signals was analysed. The control systems were also compared against the DC chopper method to prevent a DC overvoltage. Simulation and experiments were carried out to evaluate the control systems.  Data comprise experimental and simulation results (all as a functino of time): for increase of offshore, AC network frequency -    AC grid voltage, power of converters, DC voltage and ratio of reduction of AC wind-farm voltage ; for reduction of offshore-network voltage –    AC grid voltage, power of converters, DC voltage and ratio of frequency of increase of AC wind-farm voltage; using chopper resistor –    AC grid voltage, Power of converters, DC voltage and Duty ratio of reduction of DC chopper; for reduction of offshore AC network voltage –    Power of converters, DC voltages and Ratio of voltage reduction; for increasing offshore AC network frequency –    Power of converters, DC voltages and Ratio of frequency increase; using chopper resistor –    Power of converters, DC voltages and Duty ratio of reduction of DC chopper.
DOI: 10.17035/d.2017.0032205417
title: The electronic and magnetic structures and the thermodynamics of cation distribution in the LiMn2O4 spinel

description: The electronic and magnetic structures and the inversion thermodynamics of bulk lithium manganese oxide (LiMn2O4) has been investigated using density functional theory (DFT) calculations. The spinel structured LiMn2O4 is a candidate material for the cathode of secondary lithium-ion batteries with good lithium diffusion properties and less toxicity than currently commercialised counterparts. This work involved studying the inversion thermodynamics and the electronic and magnetic properties of the completely normal and fully inverse LiMn2O4. The data described here are ASCII files containing the density of states, atomic charges and spin moments of the extreme cation distributions. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2017.0031746452
title: Tautomerization of Phenol at the External Lewis Acid Sites of Sc-, Fe- and Ga-substituted Zeolite MFI

description: The data set was generated during the computational study of the tautomerization of phenol at the external Lewis acid sites of zeolite MFI. The Lewis sites consist on three-coordinated Sc, Fe and Ga atoms replacing one of the framework Si atom. This work intents to analyse the possible role of doped zeolites when they are used as supports during the hydroprocessing of lignin-derived compounds.  The data set consists on excel files with the following information:  (i) The Bader charges and projected density of states (PDOS) of the metal-substituted zeolite.  (ii) The reaction pathways for the dehydration of the metal-substituted silanol at the external surface of zeolite MFI.  (iii) The reaction pathways for the tautomerization of phenol at the external surface of zeolite MFI.  These files follows the same order of the information presented in the main manuscript and they are numbered according to the subsection within the manuscript.
DOI: 10.17035/d.2016.0010313443
title: Density Functional Theory Modelling of the Zeolite-mediated Tautomerization of Phenol and Catechol

description: We have performed an analysis of the possible tautomerization of phenol and catechol by the Lewis acid sites at the external (010) surface of zeolite MFI using computational chemistry tools. The dataset is described by four excel files, which contain the data presented in the main publication.  The first excel file, titled "3.1_Slab_model_and_Al_distribution.xlsx", presents the relative stability of the aluminium substitution in each T-site, and the pore distortion provoked by the aluminium substitution in each T-site. The distortion is measured by the variation of the separation between the T-sites T7 and T1, and T12 and T6, from the pure-silica zeolite to the aluminium substituted zeolite. This distortion is reported as a percentage.  The second excel file, titled "3.2_Reaction_barriers_Phenol_adsorption_473K.xlsx", presents the energy values along the tautomerization pathway of phenol. The first set labelled "Using internal energies without zero-point energy and entropic corrections (kJ/mol)" uses the internal energies at 0.0 K to calculate the energy barriers. The second set labelled "Using internal energies with zero-point energy and entropic corrections (Free energy at 473 K) (kJ/mol)" uses the free energies calculated at 473.0 K to calculate the energy barriers.  The third excel file, titled "3.3_Reaction_barriers_Cathecol_adsorption_473K.xlsx", presents the energy values along the tautomerization pathway of catechol. The first set labelled "Using internal energies without zero-point energy and entropic corrections (kJ/mol)" uses the internal energies at 0.0 K to calculate the energy barriers. The second set labelled "Using internal energies with zero-point energy and entropic corrections (Free energy at 473 K) (kJ/mol)" uses the free energies calculated at 473.0 K to calculate the energy barriers.  The fourth and last excel file, titled "Bader_charge_Phenol.xlsx", presents the calculated charges of Bader after the dissociation of the O-H bond of phenol for both the non-planar and co-planar adsorptions. The column "Atoms" lists the different atoms of the system. The column "Valence (e-)" lists the number of electrons in the valence states for each atom. The column "Charge (e-)" lists the charge of each atom by subtracting the initial number of valence electrons from the final one.
DOI: 10.17035/d.2016.0010313665
title: Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001}

description: The dataset contains information on adsorption geometries (inter- and intra-molecular distances and angles), energies and charge transfers as well as dipole moments upon water adsorption. We have developed also a microkinetic model to explore the molecules arrangement under macroscopic conditions of temperature and concentration. The extensive information obtained as output is also included in this dataset.
DOI: 10.17035/d.2016.0008385635
title: Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways

description: We have carried out a systematic study of the adsorption and selective reduction of CO2 on the Fe3S4{111} surface. We have considered both formate and hydrocarboxyl key intermediates leading to different reaction pathways via Eley-Rideal and Langmuir-Hinshelwood mechanisms and we have built a kinetic model considering the wide range of intermediates in the reaction network. Our results show that the mechanism to produce formic acid takes place via a formate intermediate mostly on FeA sites, while methanol is formed via hydrocarboxyl intermediates on FeB sites. From the kinetic model we have derived a reaction constant comparison and determined the limiting step rates.  The data comprises energies (in eV) of all reactants, intermediaries and transition states.
DOI: 10.17035/d.2016.0009095138
title: Data used for reliability analysis of half-bridge MMCs

description: The dataset includes the parameters of converters and results obtained by the proposed method shown in Paper "Reliability Analysis of MMCs Considering Sub-module Designs with Individual or Series Operated IGBTs". Data shown in the file ”Basic parameter.xlsx” are the parameters of converters. And the study was based on those parameters. Data shown in the file ”Results_Case A.xlsx” are the results of case A-"Reliability comparison of MMCs", including the converter parameters in sheet 1, failure rate of MMCs in sheet 2, expected voltage capability of an arm and the corresponding standard deviation in sheet 3. Data shown in the file ”Results_Case B.xlsx” are the results of case B-"Influence of IGBT module's failure rate", including the converter parameters in sheet 1, failure rate of MMCs in sheet 2, expected voltage capability of an arm and the corresponding standard deviation in sheet 3. Data shown in the file ”Results_Case C.xlsx” are the results of case C-"Design comparison of MMCs", including the converter parameters in sheet 1, failure rate of MMCs in sheet 2, expected voltage capability of an arm and the corresponding standard deviation in sheet 3.
DOI: 10.17035/d.2016.0009738222
title: DFT Modeling of the Adsorption of Trimethysphosphine Oxide at the internal and External Surfaces of Zeolite MFI

description: In this work, we used different computational tools to model pure and Al-doped MFI zeolite. The outcome of this study is clear evidences of the acidic character of the surface and internal cavities but we also quantified it using trimethysphosphine, which is actually used during the experiments. We have found that the acidity depends on the concentration of trimethysphosphine and its orientation respect to the active site. The Dataset contains complementary information to the data in the publication, including geometrical and energetic values as well as a set of balls-and-sticks representations of the different screened configurations, which lead to this conclusive publication.
DOI: 10.17035/d.2016.0008219696
title: Magnetisation as a function of time and field

description: A non-Ohmic current that grows exponentially with the square root of applied electric field is well known from thermionic field emission (the Schottky effct), electrolytes (the second Wien effct) and semiconductors (the Poole-Frenkel effect). It is a universal signature of the attractive Coulomb force between positive and negative electrical charges, which is revealed as the charges are driven in opposite directions by the force of an applied electric field. Here we apply thermal quenches to spin ice to prepare metastable populations of bound pairs of positive and negative emergent magnetic monopoles at millikelvin temperatures. We find that the application of a magnetic field results in a universal exponential-root field growth of magnetic current, thus confirming the microscopic Coulomb force between the magnetic monopole quasiparticles and establishing a magnetic analogue of the Poole-Frenkel effect. At temperatures above 300 mK, gradual restoration of kinetic monopole equilibria causes the non-Ohmic current to smoothly evolve into the high field Wien effect for magnetic monopoles, as confirmed by comparison to a recent and rigorous theory of the Wien effect in spin ice. Our results extend the universality of the exponential-root field form into magnetism and illustrate the power of emergent particle kinetics to describe far-from equilibrium response in complex systems.  The data comprises magnetisation as a function of time (up to &lt;= 1300s) for different field in spin ice for a range of magenetic field values 0.01 - 0.14T in 0.01T increments.
DOI: 10.17035/d.2016.0008254680
title: Optical Response of Strained- and Unstrained-Silicon Cold-Electron Bolometers

description: These data demonstrate the increase in both responsivity and sensitivity for a cold-electron bolometer utilising a strained-silicon absorber when compared to an otherwise identical device using an unstrained absorber. In both devices the absober is also highly-doped. Both detectors have been studied at a phonon bath temperature of 350 mK. When observing a 77-Kelvin black-body source the noise-equivalent power has been found to be 3.0*10^-16 W/rtHz for the unstrained detector and 6.6*10^-17 W/rtHz for the strained detector. These data support the findings reported in the Brien et al., "Optical Response of Strained- and Unstrained-Silicon Cold-Electron Bolometers" in Journal of Low Temperature Physics 2016, LTD16 (2015) special issue.
DOI: 10.17035/d.2016.0008383220
title: Catalytic Water Dissociation by Greigite Fe3S4 Surfaces: DFT Study

description: Density functional theory calculations were employed to investigate the {001}, {011} and {111} surfaces of this iron thio-spinel material, as well as the production of hydrogen ad-atoms from the dissociation of water molecules on the surfaces. The Dataset contains the data of adsorption geometries (inter-atomic distances and angles) and electronic structure (energy {eV} and states {arbitrary units}) of both bare and hydroxylated surfaces of greigite (Fe3S4). We have considered both molecular and dissociative water adsorption processes, and shown that molecular adsorption is the predominant state on these surfaces from both a thermodynamic and kinetic point of view. We have considered a second molecule of water which stabilizes the system mainly by H-bonds, although the dissociation process remains thermodynamically unfavourable.
DOI: 10.17035/d.2016.0008120528
title: Study of the magnetite to maghemite transition using microwave permittivity and permeability measurements

description: This dataset contains the calculated effective dielectric and magnetic properties of annealed magnetite using the microwave cavity perturbation method. It also includes the data points for the X-ray photoelectron spectroscopy, X-ray diffraction and vibrating sample magnetometry traces shown in the paper, which indicates the phase change of the material to provide insight into the microwave measurements.
DOI: 10.17035/d.2015.0008104212
title: Micromechanical modelling of self-healing cementitious materials

description: The Materials for Life (M4L) project team have developed multi‐scale self-healing systems for cementitious materials using a range of interdisciplinary technologies. The three-year EPSRC funded project, which began in July 2013, was a collaboration between Cardiff University, University of Cambridge and University of Bath. The project investigated individual healing techniques, combined these techniques in the laboratory and now used these techniques in the field at the full-scale. The research has included experimental and numerical modeling work.  This dataset comprises the raw data generated whist modeling self-healing cementitious materials, in particular related to the micro-mechanical modeling approach.  Raw material properties and composition of modeled concrete are given alongside key model parameters, such as,  Young's modulus, volume fraction, Poisson's ratio, uniaxial strain, tensile strength, healing efficiency healing strength and model directional micro-cracking parameters.   The raw data used to describe the response of the micromechanical model are given in the dataset. These include, the model response with standard material properties for both unconfined stress, confined stress in the y-y and z-z direction and the micro-cracking parameters. The raw data for the parametric study of model performance is given alongside the experimental data and model generated data for three examples of healing in concrete.
DOI: 10.17035/d.2024.0215513966
title: A comparison of monoglyceride production from microalgae lipids and rapeseed oil catalyzed by metal oxides: data

description: Microalgae is an important biomass source with high-value applications, such as food ingredients with essential fatty acids. To date, the glycerolysis of microalgae has only been investigated for a microbial oil (Schizochytrium sp.) using enzyme catalysis. However, the use of enzymes on a large scale is currently economically impeditive and requires highly selective lipases. In this study, metal oxides were screened and the reaction conditions optimized for the glycerolysis of rapeseed oil. The optimized conditions were then used to investigate the production of MAGs from Scenedesmus sp. microalga. 

Data is available in excel spreadsheets for the X-ray diffraction, and nitrogen physisorption experiments. Testing was carried out using a Design of Experiments approach to evaluate the effect of the reaction parameters (glycerol:oil ratio, temperature, and catalyst loading), with triplicates in the centre point.
DOI: 10.17035/d.2020.0087406377
title: Enhanced Concrete Crack Closure with Hybrid Shape Memory Polymer Tendons - data

description: Each file contains the results of the three-point bending test performed on the three Hybrid tendons configuration as reported in the paper. The three-point bending results are reported in terms of Force (kN) and Crack mouth Opening Displacemet or CMOD (mm). The files contain the plots Force-CMOD for each case study before and after the tendons activation as described in the paper. Also in each excel fiel a worksheet with the results of the numerical modelling is also present. The numerical model results are preented in termos of Force (kN), CMOD(mm) and Bending Moment (kNm).
DOI: 10.17035/d.2016.0009096673
title: Digital Image Correlation (DIC) data of electrosurgical vessel sealing

description: The electrosurgical sealing of blood vessels was captured using a Dantec Dynamics digital image correlation (DIC) system. A total of six porcine carotid arteries were sealed using the Gyrus OpenSeal system. Each of the seals was captured using DIC, with the images captured at a rate of 5Hz. Following the capturing of the electrosurgical seal each seal was processed using Istra4D software. These processed files, along with the relevant calibration files are provided. Following the processing of the data within Istra4D, the data of interest was exported into Excel for processing and comparison of the different samples.
DOI: 10.17035/d.2023.0292450822
title: Water-Soluble Polymers: Emerging Contaminants Detected, Separated and Quantified by a Novel GPC/MALDI-TOF Method - data

description: Analytical data relating to the analysis of water soluble polymers (polyethylene glycol) in water, waste water, and in personal care products. The data contains gel permeation chromatography and mass spectrometry data.
DOI: 10.17035/d.2024.0325372343
title: Data for paper entitled "The role of Cu and film thickness on the photocatalytic activity of mesoporous spin coated TiO2 films"

description: Most of the data is contained in an OriginPro 2023b file with each figure in a separate folder; folders are described below. Parts of Figures 1 and 3 are data from photoelectron spectroscopy and are contained in VMS files with the ISO standard VAMAS format. They were created with the program CASAXPS version 2.3.24. OriginPro file: Figure 1a). Table of Y-columns: % stearic acid removed from the surface: X-Column Time/minutes. Figure 2. Table of Y-columns: % stearic acid remaining at the surface: X-Column Time/seconds. Each Y column represents data from catalyst with different Cu wt% Figure 3. b) Table of EXAFS data for 8 catalysts with different Cuwt% loading: X-column: X-ray energy/eV; Y column : absorption Figure 3. c) Plot of derived proportion of CuO and Cu2O % in catalyst samples. X column: Catalyst labels; Y-column %CuO present. Figure 4: Plots Film thicknesses against deposition spin speed. Y column Film thickness/10-6 m; X-column deposition spin speed in rpm. Figure 5a Chart of calculated reaction Half lives (from data in Figure 1) for 5 different catalysts with different Cuwt% deposited at different spin speeds. Y column : Half life in seconds; x-column : deposition spin speed/rpm Figure 5b Chart of calculated reaction Half lives (from data in Figure 1) for 5 different catalysts with different Cuwt% plotted against measured film thickness: Y column : Half life in seconds; x-column : measured film thicknesses. CASAXPS files: Filename: XPS Dept Profile Non-Porous sample.vms & XPS Dept Profile Porous sample.vms Figure 1 b: Snapshot data of C(1s) spectra for two samples consisting of approximately 100 spectra for each: X-axis binding energy; y axis signal intensity (cps). File name: Cu state characterisation.vms Figure 3 a:Cu(sp) spectra for 4 samples: X-axis binding energy; y axis signal intensity (cps).
DOI: 10.17035/d.2024.0310746010
title: Transmission spectra data of periodically modulated graphene structure

description: All files are transmission through periodically modulated graphene structure. The transmission is calculated using python by the ratio of normal component of Poynting vector after and before the periodic structure, making use of scattering matrix theory and quantum mechanical graphene conductivity. All file names including "10" are for turbostratic graphene, where the conductivity model in calculation is multiplied by a factor of 10, otherwise they are for single graphene layer. File names containing "changeQ" have columns with different wavenumber with constant temperature. Files names containing "change" have columns with different temperatures but constant wavenumber. The first line in all data files declares values of parameters. The second line in all data files are the header names. The parameter “mubeta” is the unitless product \mu \beta occurring in the formula of graphene conductivity, whilst "b/d" is the filling ratio of grating structure, and "num_sheets" is the factor multiplied by the conductivity of graphene. The columns headered "W" are the unitless frequencies normalised by the chemical potential in graphene conductivity. The columns headered by the form "Q=#G_1/2" are transmission values of the grating structure, at in-plane wavenumber equal to # times the wavenumber at edge of the first Brillouin zone. The datas in each file are occurring in blocks, separated by empty (whitespaced) lines. The parameter lists "crossing_ws", and "diff_orders" correspond to the periodicity of grating (so that the value is the reciprocal wavenumber unit), and diffraction order of transmission, respectively. From one block to the next, crossing_ws and diff_orders are cycled through in a nested manner, where diff_orders are cycled through first.
DOI: 10.17035/d.2024.0312540528
title: Ethanol Upgrading Catalysis for Advanced Biofuels - data

description: The contains the raw and processed computational data generated and used in the PhD project titled "Ethanol Upgrading Catalysis for Advanced Biofuels". 

The data is separated by chapter and includes all the output from the submitted computational jobs. This includeds: starting molecular geometries that were user generated, final geometries that were computed, control files (which contains all the computational parameters and settings such as basis sets and functionals used etc.), error and output files, as well as the full computational summary which contains all the aforementioned information as well as additional data associated with the SCF cycle and final computed results. 

In addition there is population analysis (mulliken output), HOMO / LUMO cube files and pckl files associated with free energy calculations where these were performed.
DOI: 10.17035/d.2024.0300392743
title: Microcapsule triggering mechanics in cementitious materials: a modelling and machine learning approach - data

description: This dataset contains the results of an experimental, numerical and machine learning investigation into the fracture of microcapsules in cementitious materials. The experimental results concern the mechanical properties (strength and stiffness) of produced microcapsules. The numerical model employed a continuum damage mechanics approach and was used for the virtual testing of microcapsule fracture under varying properties of the microcapsule, cementitious matrix, and interfacial bond. The results of the virtual testing were used to train a neural network which was subsequently employed to produce design curves indicating necessary conditions for microcapsule fracture. The dataset comprises an Excel file which contains the results of the experimental and virtual testing.