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  • Elastic constants were calculated by using the stress-strain method and density functional theory for crystals of different symmetry. A toolkit was developed to facilitate the input preparation and output processing for elastic calculations using the Vienna Ab Initio Simulation Packge (VASP). The details of the calculation. methods, and the toolkit will be published elsewhere and linked to this deposit. The deposit contains example folders for the monoclinic, orthorhombic, trigonal, tetragonal, hexagonal and cubic lattices. The purpose of this deposit is to provide examples for the toolkit users.

  • This dataset comprises ECLIPSE input decks for a 3D reservoir simulation of the CO2 plume at the Sleipner CO2 injection site. This whole reservoir model is an attempt to history match the growth of the plume observed on seismic data. A seismic velocity and density model derived from the 3D reservoir simulation is also included, together with a series of Seismic Unix scripts to create a synthetic seismic section through the Sleipner reservoir model, for comparison with released time-lapse seismic data.

  • ShapeCalc is an Excel-based tool that uses 2D crystal intersection widths and lengths to estimate 3D crystal shape. ShapeCalc provides 3D (S:I:L) shape estimates for 2D width-length (w-l) input data. Best estimates are found by comparing the sample w/l distribution with 2618 model w/l distributions covering shapes from 1:1:1 to 1:20:20. Model w/l distributions are obtained by 20000 random sections of a given model shape using the CSDCorrections algorithm (Higgins, 2000). For each model shape, the 20000 w/l datapoints are binned into 25 bins with w/l increments of 0.04. Binned distributions for all 2618 models are stored in the database tab. Compared to existing 2D-to-3D projection tools, ShapeCalc offers more robust constraints in 3D crystal shape (including uncertainty estimates) for a wider range of naturally occurring crystal shapes. ShapeCalc is described and published, with open access; Mangler, M.F., Humphreys, M.C.S., Wadsworth, F.B. et al. Variation of plagioclase shape with size in intermediate magmas: a window into incipient plagioclase crystallisation. Contributions to Mineralogy and Petrology 177, 64 (2022). https://doi.org/10.1007/s00410-022-01922-9

  • Data for NERC grant NE/L000660/1. This is the data supporting Fig. 4 of the publication: Ebigbo, A., Lang, P. S., Paluszny, A., and Zimmerman, R. W. (2016). Inclusion-based effective medium models for the permeability of a 3D fractured rock mass. Transport In Porous Media, DOI: 10.1007/s11242-016-0685-z. It contains numerically computed permeabilities for various realisations of fracture networks. There are six different cases (as explained in the paper).

  • The download .rar file contains a groundwater model of the coastal aquifer in Kwale County, Kenya (ModelMuse Text File) produced by Dr Nuria Ferrer and Dr Albert Folch at the Universitat Politècnica de Catalunya. The model can be used to explore future climate and groundwater abstraction scenarios to provide management recommendations. The download does not include proprietary abstraction data from industry project partners, thus running the model provided here will not reproduce published research findings. The file named”np67IH.bhd” are the initial heads file required to run the model.

  • The data presented here contains the experimental X-ray CT dataset used for the paper "Characterising Drainage Multiphase flow in Heterogeneous Sandstones" by Jackson, Krevor et al (DOI 10.17605/OSF.IO/WCXNY), along with CMG IMEX modelling files. Core averaged pressure data and saturations, along with 1D saturation profiles are available in the supporting information fle. CT data is provided in the four '..._scans' folders. These contain reconstructed .dicom tomographs from X-ray CT imaging with native resolution 0.234375mm x 0.234375mm. The image thickness is 5mm for the Bentheimer and 3mm for the Bunter. Each files contains 3x scans for each fractional flow. Dry, water, brine equilibrated with CO2 (labelled SW), nitrogen and CO2 background scans are also provided, which are obtained after single phase core flooding. CMG IMEX .dat files contain the necesary input files for CMG IMEX to run the numerical core flood simulations (the low flow rate core flood examples are included). These have associated .inc files for the 3D capillary pressure scaling (the end point of the capillary pressure curve at irreducible water saturation) and the 3D porosity map. These are read into the simulation files on execution. The porosity and capillary pressure files are for the final, full length rock cores used to produce the main figures in the paper (Figure 5 onwards). The outputs from the CMG IMEX simulation can be read into the 3D results viewer where 3D saturations and pressure drops are obtained. This work was funded by the Natural Environment Research Council (Grant number: NE/N016173/1).

  • Experimental results used to parameterise and a test a mathematical model of uranium diffusion and reaction in soil. The exeperiments and model are described in Darmovzalova J., Boghi A., Otten W., Eades, L., Roose T. & Kirk G.J.D. (2019) Uranium diffusion and time-dependent adsorption-desorption in soil: a model and experimental testing of the model. Eur. J. Soil Sci., doi: 10.1111/ejss.12814. The research was funded by NERC, Radioactive Waste Management Ltd and the Environment Agency through the Radioactivity and the Environment (RATE) programme (Grant Ref NE/L000288/1, Long-lived Radionuclides in the Surface Environment (LO-RISE)).

  • UKCCSRC Call 2 Project C2-197 - The dataset comprises a series of ECLIPSE 100 input decks describing reservoir models of potential CO2 storage sites in the Southern North Sea and East Irish Sea offshore UK. The models were developed to test the effect of relative permeability hysteresis on the geological storage of CO2. The models incorporate new relative permeability datasets measured by Imperial College, London as part of the CO2MULTISCALE project.

  • This dataset contains digital models of three carbonate (Indiana limestone, Estaillades limestone and Edwards Brown Dolomite) and two sandstone (Bentheimer and Bunter) cores with varying degrees of heterogeneity types and length scales. The models define the spatial distribution of porosity and capillary heterogeneity, and can simulate core floods. To build these models, the workflow by Jackson et al. (2018) was followed. It combines observations from coreflood experiments with a numerical optimisation scheme to characterise the capillary heterogeneity within a rock sample. The data presented here contains the experimental X-ray CT dataset used for the paper "History Matching Core Floods in Heterogeneous Sandstone and Carbonate Rocks" by Wenck et al. (Under Review) along with CMG IMEX modelling files. Funding source: EPSRC iCase studentship with BP

  • The data are the gridded recharge values obtained from the BGS distributed recharge model (ZOODRM) driven by 11 Ensembles of the HaDCM3 Regional Climate Model (RCM) taken from the Future Flow and Groundwater Level data set (http://www.ceh.ac.uk/our-science/projects/future-flows-and-groundwater-levels). The model covers the mainland areas of England, Scotland and Wales. The 11 ensembles are run from January 1950 to December 2099. The dataset themselves are the gridded (2 km by 2 km) outputs from the recharge model averaged over four time horizons: historical, 20s, 50s, and 80s, for each of the 11 ensembles. The results can be used to assess the impact of climate change on potential recharge (soil drainage) for catchments in mainland England, Scotland and Wales.