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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.
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.
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.
Output from the FAMOUS General Circulation Model presented in the study by Dentith et al. (2018) "Ocean circulation drifts in multi-millennial climate simulations: the role of salinity corrections and climate feedbacks". The following ocean variables are included at model resolution (2.5 ° x 3.75 °): salinity, meridional overturning streamfunction, potential temperature, mixed layer depth, and barotropic streamfunction. Precipitation, evaporation and sea ice concentration data are also included at atmospheric resolution (5 ° x 7.5 °). All data has been processed into netCDF timeseries.
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.
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 Cardiff Biannual, 10.09.14. Grant number: UKCCSRC-C2-193.
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 CSLF Call project poster reception, London, 27.06.16. Grant number: UKCCSRC-C2-193. Oxy-fuel (coal or biomass) combustion significantly changes the heat transfer properties of power plant furnaces. Thus future power plants using oxy-fuel technology will rely greatly on computational modelling. This project aims to collect combustion and heat transfer data from both small and large scale furnaces and to validate the computational model in order to make it ready for future technology scale up. Specific objectives are: • Take measurements at the 250 kW oxy-coal furnace at PACT national facilities in Sheffield, including combustion and heat transfer data. • Take measurements at a 35 MW oxy-coal furnace in China. • Validate CFD models developed and investigate the combustion and heat transfer properties in both large and small furnaces.
Input and output files from first-principles calculations to compute the lattice thermal conductivity, elastic properties, and phase stability of various lower mantle minerals. Spreadsheets of processing and final results. Article pre-prints.
Data derived from UKCCSRC Call 2 Project C2-181. The journal article can be found at https://doi.org/10.1016/j.ijhydene.2017.05.222. The sorption enhanced steam reforming (SE-SMR) of methane over the surface of 18 wt. % Ni/Al2O3 catalyst and using CaO as a CO2-sorbent is simulated for an adiabatic packed bed reactor. The developed model accounts for all the aspects of mass and energy transfer, in both gas and solid phase along the axial direction of the reactor. The process was studied under temperature and pressure conditions used in industrial SMR operations. The simulation results were compared with equilibrium calculations and modelling data from literature. A good agreement was obtained in terms of CH4 conversion, hydrogen yield (wt. % of CH4 feed), purity of H2 and CO2 capture under the different operation conditions such as temperature, pressure, steam to carbon ratio (S/C) and gas mass flux. A pressure of 30 bar, 923 K and S/C of 3 can result in CH4 conversion and H2 purity up to 65% and 85% respectively compared to 24% and 49% in the conventional process.
Terrestrial laser scanning datasets (including GPS data for georeferencing), structure from motion datasets, and field photographs collected during the 2016 Central Italian Earthquake sequence. Data were collected from multiple localities to capture the co- and post- seismic near-fault deformation along the earthquake surface ruptures. See the scan_data.xlsx for individual details of each laser scan location, and readme.txt for a complete description. In each scan site folder you can find the unprocessed raw files and processed ascii files. Note, not all processed files are georeferenced.This is due to time constraints on field data collection. Georeferencing for these data can be achieved by point cloud matching to other georeferenced scans. Photos for structure from motion (SfM) datasets were collected with a Nikon camera. All original photos are provided. Field photographs taken in the aftermath of the 2016 Norcia Earthquake (30th October 2016, Mw6.6) are also provided. Relevant references are: Wilkinson, MW, KJW McCaffrey, RR Jones, GP Roberts, RE Holdsworth, LC Gregory, RJ Walters, LNJ Wedmore, H Goodall, F Iezzi (2017). Near-field fault slip of the 2016 Vettore Mw 6.6 earthquake (Central Italy) measured using low-cost GNSS. Scientific Reports 7: 4612. Walters, RJ, LC Gregory, LNJ Wedmore, TJ Craig, K McCaffrey, M Wilkinson, J Chen, Z Li, JR Elliott, H Goodall, F Iezzi, F Livio, AM Michetti, G Roberts, E Vittori (2018). Dual control of fault intersections on stop-start rupture in the 2016 Central Italy seismic sequence. Earth and Planetary Science Letters 500, 1-14. Wedmore, LNJ, LC Gregory, KJW McCaffrey, H Goodall, RJ Walters (in review). Partitioned off-fault deformation in the 2016 Norcia earthquake captured by differential terrestrial laser scanning. Submitted to Geophysical Research Letters.