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Data for Variable Phase propagation velocity for Long Range Lightning Location System
No full textData for Figures in Publication 'Variable Phase propagation velocity for Long Range Lightning Location System'.The data was processed from the raw VLF frequency radio recording around UK and France.Data format: Platform independent matlab files
Coupon AM1_Lam16_0015 (IMPACT)
No full textStacking sequence: [(+45/0/-45/90)_2]_s
Material: T800/M21
Ply-thickness: 0.2591
Number of plies: 16
Impact energy (J): 18Details about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
X-ray data for coupons: AM1_OI16_021, AM1_OI16_024, AM1_OI16_025 and AM1_OI16_026 (IMPACT)
No full textDetails about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
DFT Modelling of Ring-opening Thermodynamics of mannose-based cyclic carbonate
No full textDFT study of the thermodynamics of the reaction between dimethyl carbonate and 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose
1) Isodesmic reaction modelling
Data deposited in figshare repository: DOI: 10.6084/m9.figshare.3469283
2) Transesterification ring-opening modelling
Data deposited in figshare repository: DOI: 10.6084/m9.figshare.3469373DFT study:
- DFT optimized geometries and computed free enthalpies were used to calculate the thermodynamics of the ring-opening of D-mannose based monomer 1 (1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) or D-glucose counterpart monomer 1G (from Mikami et al., J. Am. Chem. Soc. 2013, 135, 6826), by methanol or iso-propanol, to evaluate the regioselectivity of the reactions.
DFT study:
- DFT optimized geometries and computed enthalpies were used to calculate the thermodynamics of the isodesmic reactions between dimethyl carbonate and D-mannose based monomer 1 (1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) or D-glucose counterpart monomer 1G (from Mikami et al., J. Am. Chem. Soc. 2013, 135, 6826), so as to evaluate the ring-strains of the 2 monomers.
Protocols:
rwB97XD/6-311++G(2d,p)/cpcm=dichloromethane/T=298.15K
rM06-2X-D3/6-311++G(2d,p)/cpcm=dichloromethane/T=298.15K
Content:
- Gaussian09 rev D.01 output files
- Thermodynamics and regioselectivity of ring-opening.pdf, illustrating the calculations made and summarizing the free enthalpies computed.
- Ring_Strain_Evaluation.pdf, illustrating the calculations made and summarizing the enthalpies computed
Coupon BM1_OI16_052 (IMPACT)
No full textStacking sequence: [(45/-45)_2/(0/90)_2]_s
Material: T800/M21
Ply-thickness: 0.2542
Number of plies: 16
Impact energy (J): 12Details about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces
No full textOpen data archive for "Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry:
A DFT Study of Lithium Titanate Spinel Surfaces" by B. J. Morgan, J. Carrasco and G. Teobaldi. J Mater. Chem. A 4, 17180 (2016) doi:10.1039/c6ta05980eREADME.md file included in datase
Dataset for Structural and optical emission uniformity of m-plane InGaN single quantum wells in core-shell nanorods
No full textThis dataset contains the results of scanning electron microscopy (SEM), transmission electron microscopy (TEM) and Energy Dispersive X-ray (EDX) measurements carried out on InGaN/GaN core-shell nanostructures. The samples are highly regular arrays of GaN plasma etched cores onto which wide InGaN layer capped with a GaN layer were grown using different metal organic vapour phase epitaxy (MOVPE) growth parameters.
Three different growth temperature were used to grow the InGaN layer: 750°C, 700°C and 650°C. SEM images were used to characterize the describe the fabrication, growth and assess nanorod morphologies. TEM were used to investigate the structural properties and assess the InGaN thickness along the entire length of the m-plane facets. EDX measurements were used to assess the homogeneity of the InGaN layer composition at different position along the m-plane facet and on the semi-polar facets.Secondary electron images were captured using a Hitachi S-4300 scanning electron microscope (SEM). An accelerating voltage of 5 kV was used to collect the images.
Atomic resolution STEM images were acquired using a FEI TITAN 80-300 microscope that was equipped with a CEOS CESCOR spherical aberration (Cs) corrector in the probe forming lens and high-brightness FEI XFEG electron source. Atomic resolution HAADF STEM images were acquired at an accelerating voltage of 300 keV and probe convergence semi-angle of 17.9 mrad and col-lection semi-angle of 55-200 mrad.
Energy dispersive X-Ray spectroscopy analyses were carried out using FEI Tecnai Osiris. This microscope was equipped with XFEG and Super X system EDS detectors. This detector comprises 4 Bruker silicon detectors (SDD) arranged symmetrically around the optic axis of the microscope for high collection efficiency and high count rate. Spectrum images were acquired at a spatial sampling of 2 nm/pixel and 1 s/pixel dwell times with a probe current of approximately 0.5 nA, at an accelerating voltage of 200 keV.Samples for TEM were prepared by a dual beam focused ion beam system. The nanorods were protected by a platinum layer prior to etching to reduce damage that could occur with the use of ion beam system. The samples for EDX measurements and atomic resolution STEM were prepared by a tripod polishing method using an Allied Tech Multiprep unit. Specimens were then ion-milled with a Gatan Precision Ion Polishing System (PIPS) using 1.5–5 keV argon ions for further thinning and removing the residue of polishing contamination from the specimens.
Using principal component analysis and independent component analysis (implemented in HyperSpy46), two independent and uncorrelated components were identified in the spectrum images. The first component contains Ga and N X-ray peaks and the second component contain Ga, In, and N X-ray peaks. To obtain the composition of the InGaN shell, the intensities of Ga Kalpha and In Lalpha peaks were quantified using the Cliff-Lorimer method and the k-factor provided by the manufacturer of the EDX system (Bruker). The errors were also estimated from Poisson statistics.Hitachi S-4300 scanning electron microscope (SEM
Fabrication of high-aspect ratio GaN nanostructures for advanced photonic devices
No full textThis dataset is the result of an investigation into the impact of the temperature and pressure on the fabrication of Gallium Nitride nanostructures. The dataset contains data acquired from etched nanorods and nanopores.The data was acquired using a Hitachi S-4300 scanning electron microscope (SEM). The secondary electron (SE) images were produced using the manufacturer-supplied software. Figure numbers in the data file descriptions refer to the Microelectronic Engineering article by Le Boulbar et al. (2016) referenced in the related publications section.The height and diameter of the nanostructure were extracted from the SE image. Measurements were taken on more than five nanostructures to obtain representative and accurate dimensions.An Inductively Coupled Plasma (ICP) (Oxford Instrument 100 Cobra) were used for the dry-etching process
The causal role of breakfast in energy balance and health: a randomized controlled trial in obese adults
No full textBackground: The causal nature of associations between breakfast and health remain unclear in obese individuals.
Objective: To conduct a randomized controlled trial examining causal links between breakfast habits and components of energy balance in free-living obese humans.
Design: The Bath Breakfast Project is a randomized controlled trial with repeated-measures at baseline and follow-up amongst a cohort in South-West England aged 21-60 y with Dual-Energy X-Ray Absorptiometry (DXA)-derived fat mass indices ≥13 kg·m-2 (women; n=15) and ≥9 kg·m-2 (men; n=8). Components of energy balance (resting metabolic rate, physical activity thermogenesis, DIT, energy intake) were measured under free-living conditions with random allocation to daily breakfast (≥700 kcal before 1100 h) or extended fasting (0 kcal until 1200 h) for 6 weeks, with baseline and follow-up measures of health markers (e.g. hematology/adipose biopsies).
Results: Breakfast resulted in greater physical activity thermogenesis during the morning than when fasting during that period (difference:188 kcal·d-1; 95%CI=40, 335) but without any consistent effect on 24-h physical activity thermogenesis (difference:272 kcal·d-1; 95%CI= -254, 798). Energy intake was not significantly greater with breakfast than fasting (difference:338 kcal·d-1; 95%CI=-313, 988). Body mass increased across both groups over time but with no treatment effects on body composition nor any change in RMR (stable within 8 kcal·d-1). Metabolic/cardiovascular health also did not respond to treatments, except for a reduced insulinemic response to OGTT over time with daily breakfast relative to an increase with daily fasting (p=0.05).
Conclusions: In obese adults, daily breakfast causes greater physical activity during the morning, whereas morning fasting results in partial dietary compensation (i.e. greater energy intake) later in the day. There were no differences between groups in weight change and most health outcomes but insulin sensitivity was increased with breakfast relative to fasting.
Note on this version: This version includes incorrect values in cells G14 - G24. Please see the newer version to access the data. If you require access to the original version, please request access via the button on this page
Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution
No full textAccepted 10-Mar-2016
Journal: Inorganic Chemistry
The acronym for the configurations is:
"% of columns with substitution" - "column number" - "fraction of substitution in each column"
50_COL1_1 and 50_COL3_1
have fully substituted sites in columns types 1 and 3 respectively but only 50% of the columns are substituted.
100_COL2_1
has 100% Ba substitution in columns type 2 and 100% of columns were fully substituted;
this is because the unit cell only contains half the number of columns type 2 compared to columns types 1 and 3.
100_COL1_05 and 100_COL3_05
have Ba substitution in 100% of columns type 1 and 3 respectively but only 50% of substitution in each column;
substitution was performed such that Ba ions were placed to minimize Coulombic interactions.
all calcualtions are performed using the VASP code (vienna ab initio simulation package).
all information needed to reproduce the data can be found in the vasprun.xml files for each structure
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