229 Works

Simultaneous Removal of NOx and Soot Particulate from Diesel Exhaust by In-situ Catalytic Generation and Utilisation of N2O

Catherine Davies, Kate Thompson, Anna Cooper, Maria Bogarra Macias & Omid Doustdar
Three different catalyst samples were tested for SCR (selective catalytic reduction) of NO using ammonia, both with and without carbon black, a mimic for soot, added. The data are presented as an excel file and comprise columns of the outlet concentrations of a number of gases (water, carbon dioxide, nitrogen oxides, ammonia) as analysed by FTIR at increasing reaction temperatures/times.

On the Derivation of Macroscopic Models for Compressible Viscoelastic Fluids using the Generalized Bracket Framework

Alexander T Mackay & Timothy N Phillips
The generalized bracket framework is used to derive a family of compressible viscoelastic models. The framework accounts for both reversible and non-reversible dynamics and ensures that the derived models are consistent with the laws of thermodynamics. The most general compressible forms of the UCM and Oldroyd B models are derived. For these models the elastic strain energy is taken to be that for a Hookean material. Nonlinear elastic strain energy functionals are also considered and...

Comparing the utility of different classification schemes for emotive language analysis

Lowri Williams, Irena Spasic, Andreas Artemiou & Miguel Arribas-Ayllon
We investigated the utility of different classification schemes for emotive language analysis. We compared six schemes: (1) Ekman's six basic emotions, (2) Plutchik's wheel of emotion, (3) Watson and Tellegen's Circumplex theory of affect, (4) the Emotion Annotation Representation Language (EARL), (5) WordNet-Affect, and (6) free text classification scheme. To measure their utility, we investigated their ease of use by human annotators as well as the performance of supervised machine learning when these schemes were...

Simultaneous neutron powder diffraction and microwave dielectric studies of ammonia absorption in metal–organic framework systems

Michael Barter, Adrian Porch, Ross S Forgan & Martin Owen Jones
Ammonia absorption has been investigated in metal–organic frameworks (UiO-67, HKUST-1 and CPO-27-Co) using custom-built apparatus that allows simultaneous neutron powder diffraction (NPD), microwave dielectric characterisation and out-gas mass spectroscopy of solid-state materials during ammonia adsorption. Deuterated ammonia was flowed through the sample and absorption monitored using mass flow meters and mass spectroscopy. Argon gas was then flowed through the ammoniated sample to cause ammonia desorption. Changes in structure found from NPD measurements were compared to...

Manganese-Catalyzed N-Alkylation of Sulfonamides Using Alcohols

Benjamin G Reed-Berendt & Louis C Morrill
An efficient manganese-catalyzed N-alkylation of sulfonamides has been developed. This borrowing hydrogen approach employs a well-defined and bench stable Mn(I) PNP pincer precatalyst, allowing benzylic and simple primary aliphatic alcohols to be employed as alkylating agents. A diverse range of aryl and alkyl sulfonamides undergoes mono-N-alkylation in excellent isolated yields (32 examples, 85% average yield). Analysis of reaction products from this methodology resulted in the following data: 1H, 19F and 13C NMR raw data files...

The specification of and testing of a Horizontal Axis Tidal Turbine Rotor Monitoring approach

Matthew J Allmark, Roger Grosvenor & Paul Prickett
DATA Set Created at Cardiff University based on research presented in the IJPHM paper, 'the specification of and testing of a horizontal axis tidal turbine rotor monitoring approach.' List of Data Files: CFD_DATA.mat InitialSimsTI000_0.mat InitialSimsTI000_5.mat InitialSimsTI001_0.mat InitialSimsTI002_0.mat InitialSimsTI010_0.mat CMMetricsTI000_5.mat CMMetricsTI001_0.mat CMMetricsTI002_0.mat CMMetricsTI010_5.mat ClassificationResultsTI000_5.mat ClassificationResultsTI001_0.mat ClassificationResultsTI002_0.mat ClassificationResultsTI010_0.mat FluidTimSeriesTI010_0.mat Ct.txt TSR.txt INFORMATION on DATA FILES: CFD_Data: This data set in the form of matlab structure contains data from the CFD models undertaken to produce the paramertisation data...

Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways

A Roldan & NH De Leeuw
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,...

Study of nano-second laser micro machining of commercially pure titanium

ER Williams & EBJ Brousseau
This is the complete data set for a simulation and experimental study on the nano-second laser micro machining of commercially pure titanium (cpTi). It comprises a number of related data sub-sets. Comparison between predicted and measured depths and diameters of single craters for different fluence values for a 140 ns pulse. Theoretical temperature variations for a 140 ns pulse at fluence values between 9.4 J.cm-2 and 43.7 J.cm-2. The temporal temperature variations around 14 J.cm-2...

Realisation of a frustrated 3D magnetic nanowire lattice

Andrew May, Arjen Van Den Berg, Matthew O Hunt, Alaa Hejazi & Sam Ladak
Magneto-optical Kerr Effect 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...

Label-free volumetric quantitative imaging of the human somatic cell division by hyperspectral coherent anti-Stokes Raman scattering

Arnica Karuna, Francesco Masia, Marie Wiltshire, Rachel J Errington, Paola Borri & Wolfgang W Langbein
The data contain spectra and images of human osteosarcoma cells taken using coherent antistokes Raman and two-photon fluorescence scanning microscopy, and differential interference contrast microscopy.

Large eddy simulations of open channel flow and flow over a wall-mounted cube

M Cevheri, R McSherry & T Stoesser
The data are from Large Eddy Simulations of turbulent fluid flow in two different flow configurations. Simulations were performed to validate a new Local Mesh Refinement algorithm in an in-house Computational Fluid Dynamics code at Cardiff University. The two flow configurations are: 1) Open channel flow at friction Reynolds number 590; 2) Spatially-periodic flow over a wall-mounted cube at bulk Reynolds number 13000. Simulations were performed on fine, coarse and locally-refined grids. Vertical (i.e. wall-normal)...

Different cell-penetrating peptides (CPPs) for delivery of green fluorescent protein (GFP) into mammalian cells

Sanjay G Patel, Edward J Sayers, Lin He, Rohan Narayan, Thomas Williams, Rukdolf K Allemann, Louis Y P Luk, Arwyn T Jones & Yu-Hsuan Tsai
We use green fluorescent protein (GFP) as a model cargo to compare the delivery capability of five CPP sequences (Penetratin, R8, TAT, Transportan, Xentry) and their derivatives (cyclic R8, cyclic TAT, TAT-HA) in four cell lines (HeLa, HEK, 10T1/2, HepG2). For confocal microscopy experiments, HeLa cells were incubated with 10 µM of the designated eGFP-CPP fusion proteins at 37 °C for 1 h before imaging. Nucleus were stained with Hoechst which shows blue fluorescence. Biological...

Smart contract and interface code for Nature Energy "A general form of smart contract for decentralised energy systems management"

Lee Thomas, Chao Long & Yue Zhou
This provides the modelled electricity network cost data, the smart contract code, and the Python interface scripts described in the Nature Energy Paper "A general form of smart contract for decentralised energy systems management." (Nature Reference: 18050854) The contents are as follows: Smart contracts: The HCO.sol and RPS.sol files are the smart contract files (Highest Combined Offer and Ranked Preference Selection Algorithm). Theses were compiled using the online Remix IDE (https://remix.ethereum.org accessed 26/11/2018) with the...

Electronic and surface energies supporting the article "Hydrogen adsorption for Transition Metal Carbides: A DFT Study"

Fabrizio Silveri, Matthew G Quesne, Alberto Roldan, C Richard A Catlow & Nora H De Leeuw
The data describes the interaction between molecular hydrogen and the low-index surfaces of four transition metal carbides, specifically TiC, VC, ZrC and NbC. The Excel file which constitutes the dataset reports the electronic energy of slab models of the aforementioned carbides as pristine and hydrogenated surfaces. The models are represent 2x2x3 supercells of the respective bulk materials but along the (001), (011) and (111) planes, the latter of which presenting both the carbon- and metal-terminated...

Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces

David Santos-Carballal, Abdelaziz Cadi-Essadek & Nora H De Leeuw
The substitutional doping with Fe of the two non-polar terminations of the zinc oxide ZnO(10-10) surface has been investigated using density functional theory (DFT) calculations. Wurtzite ZnO is a candidate material for the detection of volatile organic compounds (VOC), which properties can be tuned through doping and decoration with clusters of metal oxide nanoparticles for the highly selective and sensitive detection of ethanol vapours. The data described here are the ASCII files containing the atomic...

Data pertaining to quantitative determination of Pt- catalysed D-glucose oxidation products using 2D NMR

Robert D Armstrong, Jun Hirayama, David W Knight & Graham J Hutchings
This data set contains 1D and 2D NMR standard spectra for (i) equilibrium solutions of D-glucose in D2O and (ii) those C6 products identified in the published article - including equilibrated solutions of D-guluronic acid/ D-glucaric acid and their cyclic derivatives. All spectra were collected in D2O under standard conditions (298 K, 1 atm). Also included are the spectra pertaining to a high conversion D-glucose oxidation reaction (Table 2, Entry 17 of published article).

Amplifying Solventless Synthesis: One-pot Multistep Mechanochemical Synthesis of Fluorinated Pyrazolones

Howard JL, Nicholson W, Sagatov Y & Browne DL
In summary, we have developed a one-pot, two step mechanochemical synthesis of fluorinated pyrazolones. The experiments here have provided a logical approach to multistep solventless synthesis under milling conditions. This demonstrates the applicability of mechanochemical synthesis to multistep procedures. 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 Spectrography spectra.

Wide-field imaging of single nanoparticle extinction with sub-nm^2 noise floor

Lukas Payne, Wolfgang W Langbein & Paola Borri
The data contain 1) Optical extinction images of gold nanoparticles 2) Measured and fitted sensitivity of cross-section measurements versus number of frames 3) Measured cross-sections of 5nm diameter gold nanoparticles 4) Histograms of extinctions images 5) Calculated effects of in-band filtering on the cross-section noise 6) Calculated systematic errors of the cross-section analysis

Hydrogen production from formic acid decomposition in the liquid phase using Pd nanoparticles supported on CNFs with different surface properties

Felipe Sanchez, Mohammad Hayal Alotaibi, Davide Motta, Carine Edith Chan-Thaw, Andrianelison Rakotomahevitra, Tommaso Tabanelli, Alberto Roldan, Ceri Hammond, Qian He, Davies Tom, Alberto Villa & Nikolaos Dimitratos
The physicochemical properties of the catalysts were characterised in depth using a range of techniques, including XRD, XPS, SEM-EDX, Raman, TEM and BET. The dataset contains TEM micrographs, XRD, Raman, SEM-EDX, DFT calculations, BET files relating to the catalyst characterisation and computational studies. The catalytic performance data for the aforementioned formic acid decomposition, including conversion profiles, and kinetics, is also documented.

Study of NaVOPO4 Polymorphs as Cathode Materials for Na-ion Batteries

Pablo A Aparicio, James A Dawson, Mohammad S Islam & Nora H De Leeuw
Rechargeable sodium-ion batteries have gained considerable interest as potential alternatives to lithium-ion batteries, owing to their low cost and the wide abundance of sodium. Vanadium phosphates have shown high energy densities as cathode materials, but their Na-ion transport and cation doping properties are not as yet fully understood. Here, we have combined density functional theory calculations and molecular dynamics techniques to study the diffusion, electronic properties and cation doping behaviour of the a-, b- and...

Droplet Dynamics on Chemically Heterogeneous Substrates

Nikos Savva & Danny Groves
The data set contains (i) simulation results (contact line evolution) of the governing long-wave model, as well as of the asymptotic models which were derived from the analysis developed in the paper, (ii) data required to describe some of the surface heterogeneity profiles used in the simulations and (iii) values of the parameters arising from the asymptotic analysis, which are needed for a numerical implementation of the simplified models. Specific simulation cases considered include of...

CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: a Density Functional Theory Study

Abdelaziz Cadi-Essadek, Alberto Roldan, Xavier Aparicio-Anglès & Nora H De Leeuw
To recycle CO2 into sustainable fuel and chemicals, co-electrolysis of CO2 and H2O can be achieved in solid oxide electrolysis cells, where the molecules are supplied to the Ni/YSZ electrode (YSZ = yttria-stabilized zirconia). We have investigated the interaction of a CO2 molecule with the clean YSZ(111) surface and with Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces, using spin polarized density functional theory (DFT) and long-range dispersion correction. In this work, we show that, although...

DFT+U Study of the electronic, magnetic and mechanical properties of Co, CoO, and Co3O4

Abdelaziz Cadi-Essadek, Alberto Roldan, David Santos Carballal, P E Ngoepe & Nora H De Leeuw
Cobalt nanoparticles play an important role as a catalyst in the Fischer-Tropsch synthesis. During the reaction process, cobalt nanoparticles can become oxidised leading to the formation of two phases: CoO rock-salt and Co3O4 cubic spinel. It is therefore important to develop a fundamental description, at the atomic scale, of cobalt and its oxide phases which we have done here using density functional theory with the Dudarev approach to account for the on-site Coulomb interactions (DFT+U)....

Stability and Mobility of Supported Nin (n = 1-10) Clusters on ZrO2(111) and YSZ(111) Surfaces: a Density Functional Theory Study

Abdelaziz Cadi-Essadek, Alberto Roldan & Nora H De Leeuw
The performance of supported metal catalysts, such as nickel nanoparticles decorating yttria-stabilized zirconia (YSZ), depends on their microstructure and the metal-support interface. We have used spin polarized density functional theory (DFT) to evaluate the interaction of Nin (n=1-10) clusters with ZrO2(111) and YSZ(111) surfaces. The calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). The data described here are: 1- the clustering energy, the cohesive energy, and the perpendicular interaction energy (of Nickel...

Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space

Leen Kalash, Joel Cresser-Brown, Johnny Habchi, Connor Morgan, David J Miller, Robert C Glen, Rudolf K Allemann & Andreas Bender
Dimeric calpains constitute a promising therapeutic target for many diseases such as cardiovascular, neurodegenerative and ischaemic disease. The discovery of selective calpain inhibitors, however, has been extremely challenging. Previously, allosteric inhibitors of calpains, such as PD150606, which included a specific α-mercaptoacrylic acid sub-structure, were reported to bind to the penta-EF hand calcium binding domain, PEF(S) of calpain. Although these are selective to calpains over other cysteine proteases, their mode of action has remained elusive due...

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