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.
Data output from the numerical flow modelling in GRL manuscript ""Evidence for the top-down control of lava domes on magma ascent dynamics"", by Marsden, L., Neuberg, J. & Thomas, M., all of University of Leeds. The models were created using the Laminar Flow module in COMSOL Multiphysics v5.4 by L. Marsden. The following files are uploaded: Archive_Reference_Model.txt (Reference flow model: Gas loss function, Initial H2O content = 4.5 wt.% Excess pressure at depth = 10 MPa, Constant corresponding to crystal growth rate = 4e-6 s^-1 ) Archive_High_H2O.txt (Gas loss function, Initial H2O content = 10 wt.% Excess pressure at depth = 10 MPa, Constant corresponding to crystal growth rate = 4e-6 s^-1) Archive_No_Gas_Loss.txt (No gas loss, Initial H2O content = 4.5 wt.% Excess pressure at depth = 10 MPa, Constant corresponding to crystal growth rate = 4e-6 s^-1) Archive_Gamma_Low.txt (Gas loss function, Initial H2O content = 4.5 wt.% Excess pressure at depth = 10 MPa, Constant corresponding to crystal growth rate = 1e-6 s^-1) Archive_Excess_Pressure_0MPa.txt (Gas loss function, Initial H2O content = 4.5 wt.% Excess pressure at depth = 0 MPa, Constant corresponding to crystal growth rate = 4e-6 s^-1) Archive_Excess_Pressure_20MPa.txt (Gas loss function, Initial H2O content = 4.5 wt.% Excess pressure at depth = 20 MPa, Constant corresponding to crystal growth rate = 4e-6 s^-1) The files uploaded include the reference flow model and where a single key parameter has been changed in the flow modelling. We include data where the key parameter is at the upper or lower limit of the values tested. Data are not included where magma ascent is modelled to stall without the extrusion of a lava dome, as a time dependent model is not run in this case. A solution is provided using equilibrium modelling only. The following variables are output, at conduit centre unless specified: Depth (m), Time(s), Ascent velocity (m/s), Bulk Viscosity (Pa s), Crystal Content, Dome height (m), Gas Volume Fraction, Overpressure (Pa), Shear Stress at Conduit Wall (Pa)
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
Excel file containing abundance data of planktonic foraminifer from IODP Expedition 375 Hole 1520C (41R-44R)
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 Cranfield Biannual, 21.04.15. 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 Cardiff Biannual, 10.09.14. Grant number: UKCCSRC-C2-193.
Oxy-fuel combustion has been recognised as one of the very competitive technologies for CO2 capture in the power generation sector. Its importance for CCS technology development in the UK is evident from the Government's recent decision to fund the FEED study on White Rose Partnership project. Traditionally furnace design replies on experience based design plots and some modelling analysis. High concentration of CO2 in oxy-fuel combustion leads to a substantial change in the radiation property of the furnace and therefore CFD modelling is becoming a critical predictive and design tool. The main aims of this project are to collect a comprehensive and much needed set of data for radiation model development by measuring experimentally the combustion and heat transfer properties, including direct radiative heat flux measurements and other combustion processes, in the state-of-the-art 250kW PACT oxy-combustion test facilities and the 35MW large scale oxy-combustion plant at HUST in China. The data will then be used to develop further and validate the next generation Full-Spectrum Correlated k distributions (FSCK) model that is currently under development at Leeds. The developed and validated CFD models may then be employed with more confidence to predict, analyse and optimise the operation of future full scale CCS plant for system scale up. Grant number: UKCCSRC-C2-193.