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These data files represent simulations of hydrated cation vacancies in the mantle mineral forsterite (Mg2SiO4) undertaken using the CASTEP atomic scale simulation code (http://www.castep.org/). Results from these simulations allow the structure relative stability of different defect configurations to be compared. Three types of cation vacancies are considered (M1, M2 and Si) each decorated by hydrogen in order to charge balance the system. For M1 and M2 this results in multiple configurations (with hydrogen bonded to different oxygen atoms around the vacant site). For Si there is only one configuration as all four oxygen atoms are bonded to hydrogen for the charge neutral defect. For each configuration input files detail the initial atomic structure of the defect along with simulation parameters. Output files record the progress of the simulation, the final atomic structure, the energy of this structure, and various predicted properties of the structure. Only ASCII output data is included as binary data created by CASTEP is not intended to be portable, and can easily be recreated using the ASCII files.
This data set contains example input and output files from density functional theory calculations of rare earth systems, using the Vienna Ab initio Simulation Package (VASP), The data set it split into two parts. The first data set contains the input and output files of molecular dynamics simulations of MCl3 in solution, where (M = Nd, Gd and Er) at ambient conditions, which was modelled at 341 K using the optB88 exchange-correlation functional. The calculations were run in order to investigate speciation in rare earth chloride solutions, including trends across the row, using a light (Nd), medium (Gd) and heavy (Er) rare earth. These particular calculations were used to validate classical interatomic potentials that were used to perform more complex simulation on larger systems and longer timescales. Only the first 2 ps of the trajectories are deposited here, since the complete trajectories are large. The second data set contains example input and output files for lattice dynamics calculations of the thermodynamics properties (heat capacity and entropy) of Nd-monazite and Nd-xenotime at ambient conditions up to 1200 K. In addition, it includes scripts for processing and plots of final results. These are useful for thermodynamical modelling of rare earth systems. Only the input and output files for Nd are deposited here, since the files are large and input files for Gd and Er are identical, save for the change in element.
These data consist of a spreadsheet containing 557 ground control points (GCPs) collected in the Everest region of Nepal between October 2015 and October 2016. GCPs were collected using a Leica GS10 differential Global Positioning System (dGPS), post-processed against base station data at Syangboche. These final data have sub-centimetre accuracy (in x, y and z) in all cases. Point positions are heavily concentrated around meltwater ponds on the glacier surface, and prominent features around the glacier margin. These data will be used by PhD students and staff in the School of Geography, University of Leeds, to provide ground control for fine-resolution satellite imagery and Structure-from-Motion surveys to assess mass loss processes on Khumbu Glacier.
The datasets contains species presence and background points, and their associated environmental data for non-native common wall lizard (Podarcis muralis). These data are included for local and national scale modelling of likelihood of species presence, as used in the modelling software MaxEnt. The .asc files included are the raw spatial data of parameters (i.e., distance to nearest road) used in modelling at various local regions, from which SWD 'samples with data' were extracted. Outputs from the local MaxEnt models produced the .txt files included. These serve as landscape layer inputs (habitat suitability and movement cost layers) for modelling population growth and spatial spread in the Individual based modelling platform, RangeShifter. Subsequent outputs of projected population growth (number of individuals per landscape cell) and x/y coordinates for each cell, are presented in files with the prefix Pop.csv and avg.csv (averaged data over 50 replicate runs). Full details about this dataset can be found at https://doi.org/10.5285/8ae3f9ef-9a75-4237-afbd-e01abe02e75b
This data contains the results of student and professional perceptions surveys conducted in the UK before and after e-Learning training, as part of a project to determine the effectiveness of e-Learning as a training tool. The dataset include two surveys; before and after e-Learning training. Students and professionals were given two separate surveys which were combined to create one dataset. The surveys were collected between September 2015 and July 2018. The objective of the survey was to collect data on participants’ awareness, risk perceptions and self-reported behaviours on biosecurity for invasive species. The topics on both the before and after survey included age, role at institution, field of work/study, field activity environments, cleaning methods for equipment, outerwear/footwear and transport and awareness and perceptions of risk around invasive species and biosecurity campaigns. The data does not include the aggregated cleaning scores that were used for the analysis nor has it excluded any participants that were not used in the final data analysis. The dataset has been anonymised by removing names of respondents, email addresses, departments or organisations worked for or studied in, and text responses which could have made the participant identifiable. The research was funded by NERC project no NE/N008391/1. Full details about this nonGeographicDataset can be found at https://doi.org/10.5285/ac271791-b722-489c-9b68-b37316ec826c
Dupont, Valerie (2016) Data for "Kinetics study and modelling of steam methane reforming process over a NiO/Al2O3 catalyst in an adiabatic packed bed reactor" in International Journal of Hydrogen Energy. University of Leeds. Data file containing datasets used to generate the figures and tables in the paper. [Dataset] https://doi.org/10.5518/126. [Publication] http://doi.org/10.1016/j.ijhydene.2016.11.093
This poster on the UKCCSRC Call 2 project, Investigating the radiative heat flux in small and large scale oxy-coal furnaces for CFD model development and system scale up, was presented at the Cranfield Biannual, 21.04.15. Grant number: UKCCSRC-C2-193.
This poster on the UKCCSRC Call 2 project, Novel Materials and Reforming Processing Route for the Production of Ready-Separated CO2/N2/H2 from Natural Gas Feedstocks, was presented at the Cardiff Biannual, 10.09.14. Grant number: UKCCSRC-C2-181.
Dupont, Valerie (2017) Data associated with "Chemical equilibrium analysis of hydrogen production from shale gas using sorption enhanced chemical looping steam reforming" in Fuel Processing Technology. University of Leeds. Data file containing datasets used to generate the figures and tables in the paper. [Dataset] https://doi.org/10.5518/149. [Publication] http://doi.org/10.1016/j.fuproc.2017.01.026
Excel file containing abundance data of planktonic foraminifer from IODP Expedition 375 Hole 1520C (41R-44R)