cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2023.0246029130
title: Design and Characterisation of Multi-Mode Interference Reflector Lasers for Integrated Photonics: Data

description: In this work, we describe the modelling and design, fabrication and characterization of MMIR lasers based on InAs QDs grown on GaAs. The simulation data is based on GaAs / InAs QD laser with a deep etched waveguide. The simulated 1×2-port MMI was designed for a layer stack with an effective index of 3.3, as shown in Figure 3 (a). All numerical data are included in as flowing: simulations data, Ith data, and wavelength data, which are the data shown in each corresponding section. In the simulation data file. Excel type, there are four sub sheets: "fig.3 b", corresponding to figure 3 (b) data, is seven columns showing the MMI output power vs MMI length by using Fimmwave (EME), the power in fimmwave is normalized to 1, the last two columns show the fundamental TE00 mode power in (%). "Fig.4 a" corresponding to figure 4 (a) data, includes the data of simulating the MMIR by dividing it into two parts and applying the EME by Fimmwave and then field stored and launched into OmniSim (a Finite Difference Time Domain (FTTD) model) as represented in Figure 2. The reflectivity is calculated by using equation (1) "Fig.4 b" is the OmniSim calculation for mirror angle vs TE00 reflectivity. "Fig.5 d" is the total reflectivity for TE00, TE01, and TE02 In the current data file. Excel type is three sub sheet: "Fig.7 a" is the I-P data for FP and MMIR laser with cavity lengths 0.5- and 1-mm cavity length which is in figure 7 (a) "Fig.7 b" is the I-P data in temperature depend for FP and MMIR laser with 1 mm cavity length, which is in figure 7 (b) "Fig.8" is the current density data for FP and MMIR for cavity lengths 0.5, 1, 2, and 3 mm. In the Wavelength data file. Excel type, there are four sub sheets: "Fig.9" Peak lasing wavelength for FP and MMIR lasers for cavity lengths 0.5, 1, 2, and 3 mm. "Fig.10 a", "Fig.10 b", and "Fig.10 c" is the lasing spectrum measurement using an optical spectrometer for 0.5 mm cavity length MMIR in "Fig.10 a", and in "Fig.10 b" and "Fig.10 c" is FP laser for 0.5 and 1 mm cavity length, at 20 and 45oC.
DOI: 10.17035/d.2023.0244590321
title: Effective estimation of the state-of-charge of latent heat thermal energy storage for heating and cooling systems using non-linear state observers - data

description: The data describe the simulation of mathematical models of thermal energy storage units and their state-of-charge observers.The data is provided by txt files. The simulation results include the time column for each file. Two different thermal energy storage are analyzed. For cooling applications, an ice tank is modeled and for heating applications, a shell-and-tube configuration unit is employed. The charging and discharging processes are simulated. The quantification of the sensible and latent heat stored by the tanks is carried out. Simulations of non-linear observers' performance were done for charging-discharging cycles. The errors of the non-linear observers included the estimation of the internal temperatures of the phase change material and the heat transfer fluid. They are split into two txt files for each simulation due to 40 variables being simulated. The header of each column is the name of the variable used in the legend of the plots. The txt files are named according to the number of the plots
DOI: 10.17035/d.2022.0220491548
title: Raw spectrometer data for methane/ammonia blends across different Re (10000 - 40000) and equivalence ratio (0.6 - 1.3) at atmospheric conditions.

description: In the excel sheet provided, different blends at different Re and equivalence ratio has been assigned Test Point (TP) numbers. All these data were taken in an industrial scale swirl burner with a swirl no. of 1.05. Re numbers were varied by changing the total flow rates. In the zipped folder, raw spectrometer data for each TP are provided.
DOI: 10.17035/d.2022.0230611210
title: Investigation of nanoscale scratching on copper with conical tools using particle-based simulation: data

description: This is the complete dataset for a study which aimed to investigation nanoscale scratching on copper with conical tools using Smooth Particle Hydrodynamics simulation. The dataset comprises a number of related data sub-sets as follows: 1) Comparison of experimental data (taken from Applied Mathematical Modelling, 2012, 36(11), 5589-5602) and simulated forces for 100 nm, 150 nm and 200 nm scratching depths with a 60 degree negative rake angle tool. 2) Comparison of groove cross-sectional profiles between experimental data (taken from Tribology Letters, 2011, 42, 275-284) and simulated data for 150 nm scratching depth with a 60 degree negative rake angle tool. 3) Simulated cutting and normal forces for a 30 degree negative rake angle tool at scratching depths of 100 nm, 150 nm and 200 nm. 3) Simulated cutting and normal forces for a 10 degree negative rake angle tool at scratching depths of 100 nm, 150 nm and 200 nm. 4) Deformed layer thickness at different depths of nano-scratching with 10, 30 and 60 degree negative rake angle tools.
DOI: 10.17035/d.2022.0233852082
title: Dataset for the paper entitled "Influence of Shading on Solar Cell Parameters and Modelling Accuracy Improvement of PV Modules with Reverse Biased Solar Cells"

description: The data are associated with a study of how shading affect the power output performance of the solar cells and PV modules. The dataset here contains the original experimental data from meausurements of I-V curves of a systematic investigation where shading experiments were performed on solar cell and PV modules. The dataset also include simulated data of the correponding shading experiments based on a model reported in the paper.
DOI: 10.17035/d.2022.0220305153
title: An approach for characterizing and modelling the non-linearity of piezoelectric actuators when operated with high electric field and high frequency signals in the context of vibration-assist: data

description: The dataset comprises a number of related data sub-sets as follows: 1) Experimental data showing (a) the plot of displacements of a shear piezoelectric plate under different voltage and frequency values, (b) variations of displacement and phase lag versus logarithmic frequency under a voltage of +/-125 V and (c) three examples of typical displacement plots, again under the voltage of +/-125 V. 2) Experimental data and fitting based on the model from Mueller and Zhang (Journal of Applied Physics, 1998, 83 (7), 3754-3761) for varying values of the piezoelectric coefficient 𝑑15 with an electric field, 𝐸1, under different frequencies between 2 Hz and 2 kHz. 3) Experimental data and fitting based on the model from Damjanovic (Physical Review B, 1997, 55(2), R649-R652) to express (a) the low field piezoelectric constant 𝑑lin(𝑓) and (b) the nonlinear coefficient of piezoelectric constant 𝑑nl(𝑓). 4) Data showing a) displacements of a piezoelectric actuator for peak-to-peak voltage values in the range 100 V to 640 V and for frequency values from 2 Hz to 2000 Hz and (b) the predicted 3-dimensional plot of such displacement as a function of driving frequency and voltage. 5) Simulated data showing (a) displacements of a single piezoelectric plate at two different driving voltage and three frequency values, (b) resultant displacements from two piezoelectric plates actuated with sinusoidal signals 90°out-of-phase, (c) simulated boundary conditions with different mechanical loads and (d) effect of different load types on piezoelectric displacement. 6) Data showing a) comparison between the measured width at the bottom of a machined groove and the predicted frequency-dependent variation of displacement under the voltage of +/-140 V, (b) SEM images of machined nanogrooves and (c) AFM results of machined grooves.
DOI: 10.17035/d.2022.0217184646
title: Emissions, spectrum and simulation data for ammonia/hydrogen blends at a wide range of equivalence ratios (0.55 - 1.30): data

description: Set of data was obtained for various NH3/H2 blends using an industrial scale swirl burner with a swirl no, Sg = 1.05. Exhaust emissions was measured by a bespoke state-of-art Quantum Cascade Analyser (CT5100) for various blends for a wide range of equivalence ratios (0.55 - 1.30). Emissions data (NO, NO2, N2O, NH3) at 8 kW thermal power are provided in the 1st four sheets,respectively, titled '8 kW_NO', '8 kW_NO2', '8 kW_N2O' and '8 kW_NH3'. These data sheets also contain simulation predictions conducted by Chemkin. A Blue-wave StellerNet CMOS spectrometer was used to measure the radicals emitted from the previously mentioned blends. This spectrum data is provided in the fifth and sixth sheet, titled, 'Xnh3_0.75' and 'ER_0.65'.
DOI: 10.17035/d.2022.0217445300
title: Rail freight data for Cardiff Capital Region, 2015 to 2021, selected weeks

description: The dataset contains information on freight trains operating within the Cardiff Capital Region for 2015, 2019, 2020 and 2021. The data is collected for a single week during July of each year. The information has been taken from https://www.realtimetrains.co.uk/ and http://charlwoodhouse.co.uk/rail/liverail and is derived from Network Rail data feeds.

Contains public sector information licensed under the Open Government Licence v3.0. https://www.nationalarchives.gov.uk/doc/open-government-licence/version/3/.

For each service, information on the origin and destination is provided, the ITL1 region for these locations, the planned trailing load (in tonnes), product type and whether the train is loaded or empty. Where an online record of the train has been identified, a hyperlink to this is also provided. ID information from the data feeds are also provided to help create unique identifiers for each train.
DOI: 10.17035/d.2022.0216755828
title: Summary statistics for Alzheimer's disease GWAS on APOE-e4 homozygous individuals in UK Biobank

description: We conducted a genome-wide association study in a sample of 5,390 APOE-ε4 homozygous (ε4ε4) individuals (288 cases and 5,102 controls) aged 65 or over in the UK Biobank. Results are the summary statistics from a GWAS conducted in Plink using age, sex and the first 15 principal components as covariates.

There are 5,349,830 rows and 9 columns. Each row corresponds to a variant. Columns are: CHR, BP, SNP, A1, A2_counted_allele, OR, SE_beta, Z_STAT and P. As indicated by column names, A2 is the risk allele counted in the regression. Dataset is gzipped and tab-delimited.
DOI: 10.6084/m9.figshare.26564395
title: Presumptive Tests for Xylazine – A Computer Vision Approach [machine-readable supporting information]

description: Zipped folder of machine readable results, ordered according to figures in the paper titled: Presumptive Tests for Xylazine – A Computer Vision Approach
DOI: 10.17035/d.2022.0214909050
title: Emissions, spectrum and simulation data for ammonia/hydrogen blends at a fixed lean equivalence ratio (0.65)

description: Set of data was obtained for various NH3/H2 blends using an industrial scale swirl burner with a swirl no, Sg = 1.05. Exhaust emissions was measured by a bespoke state-of-art Quantum Cascade Analyser (CT5100) for various blends with an equivalence ratio of 0.65. Emissions data (N2O, NO, N2O, NH3) at set of fixed thermal powers and Re are provided in the 1st and 2nd sheet,respectively, titled 'Emissions Data - Thermal Powers' and 'Emissions Data - Re'. A Blue-wave StellerNet CMOS spectrometer was used to measure the radicals emitted from the previously mentioned blends. This spectrum data is provided in the third, fourth and fifth sheet, titled, 'Spectrum_Data - 20 kW', 'Spectrum_Data - 85-15' and 'Spectrum_Data - Re'. Simulation data from Chemkin are provided in the sixth and seveth sheet, titled, 'Chemkin - Th P' and 'Chemkin - Re No.' Finally, data for N2O ROP analysis is given in the eigth and ninth sheet, titled, 'N2O ROP Analysis - 15 kW' and 'N2O ROP Analysis - 30000'.
DOI: 10.6084/m9.figshare.26564395.v1
title: Presumptive Tests for Xylazine – A Computer Vision Approach [machine-readable supporting information]

description: Zipped folder of machine readable results, ordered according to figures in the paper.
DOI: 10.17035/d.2022.0177980501
title: Emergency services utilization in Jakarta (Indonesia): A cross-sectional study of patients attending hospital emergency departments - data

description: The data were collected from five hospitals in Jakarta from December 1st to 31st 2019. There are 1964 data points representing participants included in the survey. The hospitals’ names were anonymous. The questionnaire gathered information on the patients’ demographic profile, medical conditions, reasons on choosing the transport and hospital, and the timing of the events involved in the patients’ journey to the emergency department. The patients’ age was numerical and measured in year, and all other variables related to patients’ demographic profile were categorical. These include patient’s sex, occupation, medical condition, etc. The journey time data was collected in the form of six ‘timestamps’; when the emergency happened, when the patient decided to go to the hospital and called for the transport, when transport arrived at the scene, when the patient departed to the hospital, when the patient arrived at the hospital, and when the patient received treatment for the first time. These time stamps were recorded using separate columns for date (dd/mm/yyyy) and time (hh/mm/ss).
DOI: 10.17035/d.2021.0136784104
title: Computing the Orientational-Average of Diffusion-Weighted MRI Signals: A Comparison of Different Techniques - data

description: Diffusion-weighted images were acquired on a 3T Connectom MR imaging system with 300 mT/m gradients (Siemens Healthineers, Erlangen, Germany). The protocol comprised10 b=0 and 8 non-zero shells (b=1,2,3,4.5,6,7.5,9,10.5,12 ms/μm2) along (31, 31, 31, 31, 61, 61, 61, 61, 61) directions. Forty-two axial slices with 3 mm isotropic voxel size and a 70×70 matrix size, TE = 88 ms, TR = 5200 ms, partial Fourier factor = 6/8, were obtained.
DOI: 10.17035/d.2021.0139534729
title: Solution-Processed Cd-Substituted CZTS Nanocrystals for Sensitized Liquid Junction Solar Cells - data

description: The Earth-abundant kesterite Cu2ZnSnS4 (CZTS) exhibits outstanding structural, optical, and electronic properties for a wide range of optoelectronic applications. However, the efficiency of CZTS thin-film solar cells is limited due to a range of factors, including electronic disorder, secondary phases, and the presence of anti-site defects, which is a key factor limiting the Voc. The complete substitution of Zn lattice sites in CZTS nanocrystals (NCs) with Cd atoms offers a promising approach to overcome several of these intrinsic limitations. Herein, we investigate the eﬀects of substitution of Cd2+ into Zn2+ lattice sites in CZTS NCs through a facile solution-based method. The structural, morphological, optoelectronic, and power conversion efficiencies (PCEs) of the NCs synthesized have been systematically characterized using various experimental techniques, and the results are corroborated by first-principles density functional theory (DFT) calculations. The successful substitution of Zn by Cd is demonstrated to induce a structural transformation from the kesterite phase to the stannite phase, which results in the bandgap reducing from 1.51 eV (kesterite) to 1.1 eV (stannite), which is closer to the optimum bandgap value for outdoor photovoltaic applications. Furthermore, the PCE of the novel Cd-substituted liquid junction solar cell underwent a four-fold increase, reaching 1.1%. These results highlight the importance of substitutional doping strategies in optimizing existing CZTS-based materials to achieve improved device characteristics.
DOI: 10.17035/d.2022.0162999529
title: Photochemical approach for multiplexed biofunctionalisation of GaAs: data

description: This dataset consists of x-ray photoelectron spectroscopy measurements collected for samples of gallium arsenide (GaAs) that were functionalised with multiple biomolecules via a photochemical approach. Different stages of functionalisation were characterised.
DOI: 10.17035/d.2021.0134955250
title: The effect of pristine and hydroxylated oxide surfaces on the guaiacol HDO process: A DFT study - data

description: This dataset was produced in course of a density functional theory (DFT) study of the adsorption of five different compounds derived from lignin, e.g., guaiacol (GUA), catechol (CAT), phenol (PHE), anisole (ANI) and benzene (BEN), have been studied on clean and hydroxylated oxide surfaces using a periodic DFT study (GGA-RPBE). The oxide surfaces, including acid-base and reducible properties, e.g., γ-Al2O3 (110), CeO2 (111), MgO (100), β-SiO2 (100) and a-TiO2 (101), were selected for this study as candidates to support HDO catalysts. The dataset file (.xlsx) contains the hydrogen and oxygen adsorption on clean surfaces (in eV), the band centres of valence and the conduction bands of clean and hydroxylated surfaces (in eV). Moreover, it contains information about the adsorption of five compounds (e.g. GUA, CAT, PHE, ANI, and BEN) on clean and hydroxylated surfaces (in eV).
DOI: 10.17035/d.2021.0125886850
title: Controlling the selectivity of supported Ru nanoparticles during glycerol hydrogenolysis: C-O vs C-C cleavage - data

description: This data set supplements the data presented in the publication "Controlling the selectivity of supported Ru nanoparticles during glycerol hydrogenolysis: C-O vs C-C cleavage". Here we submit TGA, XPS meta data. Controlling the selectivity of a reaction by rational designing of catalyst is an exciting and an important topic in catalysis research. We report a strategy to control the selectivity during the aqueous phase hydrogenolysis of glycerol using gaseous H2. Ru/TiO2 is an active catalyst for the hydrogenolysis of glycerol, however it promotes the breaking of C-C bonds during this reaction resulting in large quantities of C2 and C1 products. On the other hand, Pd/TiO2 and Pt/TiO2 catalysts are very selective for the hydrogenolysis of C-O bond in glycerol producing mainly C3 products (1,2 and 1,3 propanediols), however they are much less active compared to the Ru catalysts. In this article, we report that by combining Ru and Pt or Pd in a bimetallic nanoparticle, we can design new catalysts that are both active (property of Ru) and selective for C-O hydrogenolysis (property of Pd or Pt). A physical of mixture of two monometallic catalysts does not show this enhanced selectivity for C-O hydrogenolysis, proving that intimate mixing of the two metals in a nanoparticle is crucial to tune the selectivity.
DOI: 10.17035/d.2021.0126616554
title: Mercury Exchange in Zeolites Na-A and Na-Y Studied by Classical Molecular Dynamics Simulations and Ion Exchange Experiments - data

description: The dataset is relevant to the investigation of the adsorption of Hg2+ in zeolites Na-A and Na-Y using molecular dynamics simulations. The data contains the details concerning the substitution of Na+ for Hg2+ at extra-framework positions, at different temperatures and under de-hydrated and hydrated conditions (120 water molecules per unit cell). It is also provided the mean-squared displacement (MSD) for the diffusion of water through the pore system of the zeolites, the hydration number of the extra-framework ions, and the contact correlation function between water and the ions, which is used to calculated the residence time of water within the coordination shell of the Na+ and Hg2+ ions.
DOI: 10.17035/d.2020.0120956733
title: Quasielastic Neutron Scattering and Molecular Dynamics Simulation Study on the Molecular Behaviour of Catechol in Zeolite Beta - data

description: The dynamics of catechol in zeolite Beta was studied using quesielastic neutron scattering (QENS) experiments and molecular dynamics simulations at 393 K, to understand the behaviour of phenolic monomers relevant in the catalytic conversion of lignin via metal nanoparticles supported on zeolites. Compared to previous work studying phenol, both methods observe that the presence of the second OH group in catechol can hinder mobility significantly, as explained by stronger hydrogen-bonding interactions between catechol and the Brønsted sites of the zeolite. The instrumental timescale of the QENS experiment allows us to probe rotational motion, and the catechol motions are best fit to an isotropic rotation model with a Drot of 2.9·1010 s−1. While this Drot is within error of that measured for phenol, the fraction of molecules immobile on the instrumental timescale is found to be significantly higher for catechol. The MD simulations also exhibit this increased ‘immobility’, showing that long-range translational diffusion coefficients of catechol are lower than phenol by a factor of 7 in acidic zeolite Beta, and a factor of ∼3 in the siliceous material, further illustrating the significance of Brønsted site H-bonding. Upon reproducing QENS observables from our simulations to probe rotational motions, a combination of two isotropic rotations was found to fit the MD-calculated EISF; one corresponds to the free rotation of catechol in the pore system of the zeolite, while the second rotation is used to approximate a restricted and rapid "rattling" consistent with molecules anchored to the acid sites through their OH groups, the motion of which is too rapid to be observed by experiment.
DOI: 10.17035/d.2020.0120116779
title: Prediction of Novel Humified Gas Turbine Cycle Parameters for Ammonia/Hydrogen Fuels - data

description: Data to determine the best cycle configuration in a humidified ammonia/hydrogen gas turbine have been generated to address the inefficiencies of the use of ammonia-blends in power generation. The data contains results of chemical kinetics through a Chemical Reaction Network assessed under high pressure, high temperature conditions using a 70-30 ammonia-hydrogen (vol%) humidified blend. Several efficiencies (mechanical, combustion, turbine expansion, cooling, steam injection, etc.) are also determined, analyzed with variations of 5%, and compared, providing guidance for improvement of these units.
DOI: 10.17035/d.2020.0115255376
title: Nanostructured zeolite with brain-coral morphology and tailored acidity: A self-organized hierarchical porous material with MFI topology - data

description: The dataset has been produced from a collaboration between Prof Nora de Leeuw's computational chemistry group at Cardiff University and Prof P. Selvam’s experimental group at the National Centre for Catalysis Research, IIT-Madras. The work is related to the development of nano-structured zeolite ZSM-5 with applications in catalysis. The dataset consists in text and excel files containing the data from XRD, adsorption-desorption isotherms, DLS, NMR, TPD, IR and kinetic experiments produced during the characterization of the material. DFT modelling complements the experiments through the calculation of the adsorption energy of ammonia on the external and internal acid sites of zeolite MFI. The values of adsorption energies are compiled in an excel file.
DOI: 10.17035/d.2020.0102392217
title: Competitive Adsorption of H2O and SO2 on the Catalytic Platinum Surfaces: A Density Functional Theory Study - data

description: Density functional theory (DFT) calculations were uasd with long-range dispersion corrections to study the interaction of H2O and SO2 with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, which surface reactivity towards both H2O and SO2 is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for H2O and SO2 on these surfacesand the changes in Pt. The data described here is in Excel file with various tabs containing the data for the atomic charges and displacements for the pristine platinum surfaces, as well as the H2O and SO2 adsorbed surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).