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    This dataset contains data from two publications investigating mackinawite FeS in an aqueous environment. The first includes the derivation and validation of the force field parameters necessary to model the system (http://link.springer.com/article/10.1007/s00214-015-1782-8). In the second publication, the force field is employed to predict the structural and dynamical properties of water at the interface with the (001) surface of mackinawite (http://scitation.aip.org/content/aip/journal/jcp/144/9/10.1063/1.4942755).

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    The two earthquake scenario narratives are communications tools created to engage the local population and policy makers in Weinan city. They will be uploaded on the Overseas Development Institute website and be publicly accessible.

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    The folders contain the inputs required to run numerical simulations of the Anak Krakatau eruption in 2018, including ERA wind field data, and model input files (.bak). Two sets of simulations were used. The first set of simulations were inversions (see inversion file), which allows input parameters to be estimated through application of numerical model to observations. Multiple inversions were used accounting for different amounts of water entrained at the source (Fractions of 0 - 0.25 in 0.05 intervals). The best fit input parameters were used to run the forward model (see ForwardModel folder), and the results were compared to asses those most representative of observed eruption dynamics (Sim6).

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    A Multiphysics model for a molten carbonate fuel cell (MCFC) developed in COMSOL. This is a multiphysics model for a MCFC. It has been built using COMSOL Multiphysics®. It enables the user to investigate the composition of the fuel and flue gases as well as the design parameters (e.g. the thickness of the electrolyte) on the performance of the fuel cell and the efficiency of CO2 capture. For example, the impact of CO2 concentration in the flue gas on the fuel cell performance and the carbon capture factor (which is a measure on how much CO2 has been concentrated from the flue gas) could be evaluated. One of the key findings show that the fuel cell performance improves and the carbon capture factor decreases with increasing CO2 in the flue gas. A process model for liquid fuel production through reverse water gas shift (RWGS) and Fischer-Tropsch (FT) developed in Aspen Plus. The model enables the user to examine the production of liquid fuels through CO2 hydrogenation followed by FT synthesis. The user can test different conditions for the RWGS such as H2/CO2 ratio and temperature and investigate how these changes affect the CO2 conversion. The product distribution for the FT follows the Anderson–Schulz–Flory (ASF) distribution. The ASF model is applied in a FORTRAN calculator and assumes a chain growth probability factor (α) of 0.9; the user may change the value of α and investigate how this affects the product distribution. A CO2 compression model developed in Aspen Plus. The model liquefies the captured CO2 stream through multistage compression with intermediate cooling and water condensation/removal. UKCCSRC Flexible Funds 2020.

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    Coordinated by Haroun Mahgerefteh at UCL, the EC funded FP7 CO2QUEST project addressed the main challenges associated with determining the optimal composition and purity of CO2 product streams derived from carbon capture systems for enabling its safe and economic transport and storage. The project brought together academics and major stakeholders to perform computational studies backed-up by large-scale experiments aimed at identifying CO2 mixtures that have the most profound impact on the different parts of the CCS chain. The project ran from March 2013 until June 2016, involving 9 partners across Europe, including from Canada and China. It resulted in over 100 peer reviewed journal publications and conference proceedings, three international conferences and several newsletters, receiving the IChemE Highly Commended Global Process Safety Award in 2016. More information about CO2QUEST including its objectives, deliverables and list of publications may be found at: http://www.co2quest.eu/

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    These data show images recorded using a variety of methods of a model system of bacterial metal reduction. In all cases the bacteria grew from a pure culture of Geobacter sulfurreducens, and grew undisturbed on thin films of amorphous Fe oxyhydroxide – ferrihydrite. The different imaging methodologies have highlighted different features of this interaction. AFM shows the surface texture of the bacteria and ferrihydrite films; epifluorescence was used to allow counting of the cells at different time points from 0 to 12 days post inoculation (cell counts available in excel spreadsheet); and confocal imaging allow visualisation of the redox patterns surrounding cells and to identify areas of bioreduced Fe(II) (quantification of Fe(II) available in excel spreadsheet). The following data is included: 1. 9 x AFM images of Geobacter sulfurreducens bacteria growing on ferrihydrite films 2. 5 x epifluorescence images of Geobacter sulfurreducens bacteria growing on ferrihydrite films over time 3. spreadsheet bacterial counts associated with epifluorescence images 4. 7 x confocal images of Geobacter sulfurreducens bacteria growing on ferrihydrite films with redox green staining of appendages 5. 5 x example confocal images of Geobacter sulfurreducens bacteria growing on ferrihydrite films with Fe(II) highlighted by RhoNox-1 6. Spreadsheet of quanitfication of RhoNox intensity against bacteria and Fe co-location Data is presented which shows the formation of precious metal nanoparticles on the surface of geobacter sulfurreducens cells. The images were produced by CryoTEM. Full details of the experiment are available in this publication http://onlinelibrary.wiley.com/doi/10.1002/ppsc.201600073/full 7. Powerpoint presentation of TEM images of precious metal nanoparticles formed on the surface of Geobacter cells

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    These data represent a massive synchrotron based programme to study ancient life. Not all of these data have been processed yet, nor have we published all of the results that we intend to. These data are still very much a work in progress. NERC grant abstract: Building on our previous successes with identifying and mapping the chemical residues of eumelanin and beta keratin, herein we propose an analytical and experimental plan to enhance our ability to detect and image key components of soft tissue. First of all we will perform a series of experiments with extant soft tissue so that we can monitor and determine the breakdown reactions of organic compounds as a function of host lithology, moisture content, and trace metal inventory. Secondly, we will complete an analytical programme, including SRS-XRF imaging, which will include these experimental run products as well as a series of time-stepped fossil samples of varying ages and host lithology so that we may build up a database which allows us to refine our general understanding of reaction paths during fossil degradation. Because the techniques we have developed are non-destructive we now have opened up the possibility for detailed analysis of extremely rare specimens which hold important information but cannot be destructively sampled. Finally, these experimental and analytical results from fossils and comparable extant species will be combined in order to answer several critically important questions in palaeontology, biology, and geochemistry. Project partners: University of Nancy, CNRS, Prof. R. Michels Feather degradation experiments SLAC Linear Accelerator Center, Linac Coherent Light Source, Dr. U. Bergmann SRS-XRF scans of large objects and x-ray spectroscopy SLAC Linear Accelerator Center, Stanford Synchrotron Radiation Lightsource, Prof. C. Kao SRS-XRF scans of large objects DIAMOND Lightsource, Prof. Fred Mosselmans XAS spectroscopy.

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    This dataset consists of reconstructions of daily groundwater levels for eight boreholes in Burkina Faso. Data for each borehole is provided in an individual csv file, with reconstructed groundwater level time series reported in metres above sea level (GWL, mASL). The groundwater level reconstructions were derived in 2019 as a part of the BRAVE project (NE/M008827/1 and NE/M008983/1) to develop an improved understanding of temporal variability in groundwater levels in sub-Saharan Africa. The reconstructions were derived using the lumped conceptual groundwater model AquiMod. Observed groundwater level time series for the eight boreholes were modelled using AquiMod, and the calibrated models were used with historic precipitation and potential evapotranspiration data to derive the reconstructions. The length of the time series of reconstructed groundwater levels varies between the boreholes due to differences in the length of the precipitation time series used to derive the reconstructions. Full details of this dataset are reported by Ascott et al. (2020). Ascott, M.J., Macdonald, D.M.J., Black, E., Verhoef, A., Nakohoun, P., Tirogo, J., Sandwidi, W.J.P., Bliefernicht, J., Sorensen, J.P.R., Bossa, A.Y., 2020. In Situ Observations and Lumped Parameter Model Reconstructions Reveal Intra-Annual to Multidecadal Variability in Groundwater Levels in Sub-Saharan Africa. Water Resour. Res., 56(12): e2020WR028056. DOI:https://doi.org/10.1029/2020WR028056

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    Numerical models of mass flows and tsunamis that they generated with their entrance in the sea. The mass flows propagate in the Sciara del Fuoco of Stromboli. The mass flows are not real events, but are rather used as a sensitivity analysis to examine tsunamigenic potential of mass flows of landslides and pyroclastic flows of different durations, volumes and coherence. The data was generated with the two fluid version of the Volcflow model. The material includes tsunami height measurements (plotted as well as raw data) for each run recorded by virtual gauges located around the island (map of gauges included), maximum wave height data in the area around the island and at the shores, a video visualisation of the mass flows and resultant tsunami waves, and a figure of the final deposit from each modelled mass flow. The numerical model simulations were carried out by Symeon Makris. The Volcflow code is not included in the submitted material but it is open source and can be downloaded here: https://lmv.uca.fr/volcflow/

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    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.