Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications
Contributors: Jonathan Skelton, David Gunn, Lee Burton, Sebastian Metz, Stephen Parker
... This repository provides additional data to accompany the paper: "Thermodynamics, Electronic Structure, and Vibrational Properties of Sn(n)[S(1–x)Se(x)](m) Solid Solutions for Energy Applications" D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. Parker Chemistry of Materials 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362 This article examines the properties of four solid-solution models: Pnma and rocksalt Sn[S,Se], Sn[S,Se](2) and Sn(2)[S,Se](3). This repository makes available a full set of data for all of the ~5,000 symmetry-unique structures across the four sets of calculations, including: * Optimised structures; * Calculated total energies and degeneracies; * Calculated bandgaps and partial density of states (PDoS) curves; * Simulated dielectric functions; and * Data from lattice-dynamics calculations on selected structures. In addition, the thermodynamically averaged pair-distribution functions, PDoS curves, dielectric functions, and structural-similarity analyses presented in the paper, calculated based on a 900 K formation temperature, are also provided. Finally, the repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code. For details of how this data was generated, viewers are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file.
Contributors: Szilárd Szabó, Boglárka Balázs, Zoltán Kovács, Balázs Deák, Ádám Kertész
... The dataset is derived from the Hungarian part of the CarpatClim database (https://doi.org/10.1002/joc.4059) and the MODIS MOD13Q1 16 days 250 m (https://doi.org/10.5067/MODIS/MOD13Q1.006) between 2000-2010, using bivariate linear regression on monthly data. The 1038 points represent 1038 R-squared (R2) values of the regressions. R2 values reflect the strength of relationship between aridity, precipitation, potential evapotranspiration, maximum temperature and the normalized vegetation index (NDVI). For spatial analysis, we provided the codes of Hungarian macro regions, land cover and topography data (terrain height, slope and aspect). Column name Description CC_ID: CarpatClim identifier Country: Country code of CarpatClim /1=Hungary/ UTM_X: X UTM Coordinate UTM_Y: Y UTM Coordinate ARIvsNDVI_R2: R2 of Aridification Index and NDVI 2000–2010 PRECvsNDVI_R2: R2 of Precipitation and NDVI 2000–2010 PETvsNDVI_R2: R2 of Potential Evapotranspiration and NDVI 2000–2010 TMAXvsNDVI_R2: R2 of Maximum Temperature and NDVI 2000–2010 DEM_slope: SRTM slope value (degree) DEM_aspect: SRTM aspect value (azimuth) DEM: SRTM elevation (m) CLC_code: CORINE Land Cover code /arable lands (211, 213,221,222, 242,243), grasslands (231, 321), forests (311, 312, 313, 324), wetlands (411, 412), water bodies (511, 512) and artificial surfaces (112, 121, 122, 131, 142) Macro_reg_code: Hunrarian Macro Region code /Great Hungarian Plain=1, Kisalföld=2, Alpokalja=3, Transdanubian Hills=4, Transdanubian Mountains=5, North-Hungarian Mountains=6/ Microregion_code: Hungarian Micro Region code (Dövényi, Z. 2010) Dövényi, Z. ed. 2010. Inventory of Natural Micro-regions of Hungary, Hungarian Academy of Sciences Geographical Institute, Budapest
Migrants in the media: a quantitative analysis of print media in Spain, Belgium and Germany in the context of the upcoming 2019 European elections.
Contributors: Kate Jackson, Ariane Gemander
... The matter of migrant related discourses has been a prominent theme in political debates and public discussions leading up to the European elections. The ways in which migration and migrants are framed in the discourse encompases how migration is percieved and constructed in the general consciousness, and has an observable effect on political developments around the world. Media portrayals of migrants influences local communities’ perception and openness to newcomers. Entrance into a community requires participation from both the migrants, and the local communities. This research has been pursued in order to better understand the discursive way in which migrants are being contextualized in the media in three European countries. This study offers a quantitative analysis of nine online newspapers from Germany, Spain and Belgium. Data has been gathered over a two month period to create a lexical database that can be regarded as a whole, or observed as lexical developments over the two months leading up to the elections. To conduct the quantitative analysis, the researchers used TXM, a digital tool that supports the statistical analysis of large volumes of text. Through creating a lexical corpus, the researchers have codified recurring words and “lexical environments” of keywords that the researchers specifically targeted. Analyzing the results against a literary review of previous analysis for each of the three countries provides us with a point of analysis of how migrants are being presented in the discourse. This work is designed to help better understand the ways in which migrants are being depicted to local populations as this framing has been shown to affect voting patterns and the political landscape.
Kinetic model: of the work (Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides)
Contributors: Krishna prasad Shrestha
... This work introduces a newly developed reaction mechanism for the oxidation of ammonia in freely propagating and burner-stabilized premixed flames as well as shock-tube, jet-stirred reactor, and plug-flow reactor experiments. The paper mainly focuses on pure ammonia and ammonia–hydrogen fuel blends. The reaction mechanism also considers the formation of nitrogen oxides as well as the reduction of nitrogen oxides depending upon the conditions of the surrounding gas phase. Doping of the fuel blend with NO2 can result in acceleration of H2 autoignition via the reaction NO2 + HO2 ⇋ HONO + O2, followed by the thermal decomposition of HONO, or deceleration of H2 oxidation via NO2 + OH ⇋ NO + HO2. The concentration of HO2 is decisive for the active reaction pathway. The formation of NO in burner-stabilized premixed flames is shown to demonstrate the capability of the mechanism to be integrated into a mechanism for hydrocarbon oxidation. This mechanism is the supplementary material to the work: Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides. https://pubs.acs.org/doi/10.1021/acs.energyfuels.8b01056 https://doi.org/10.1021/acs.energyfuels.8b01056 The above (link) mentioned article should be properly cited when used for research work and publication.
Predicted distribution of the glass sponge Vazella pourtalesi on the Scotian Shelf and its persistence in the face of climatic variability
Contributors: Lindsay Beazley, zeliang wang, Ellen Kenchington, Igor Yashayaev, Hans Tore Rapp, Joana R. Xavier, Francisco Javier Murillo, Derek Fenton, Susanna Fuller
... Emerald Basin on the Scotian Shelf off Nova Scotia, Canada, is home to a globally unique aggregation of the glass sponge Vazella pourtalesi, first documented in the region in 1889. In 2009, Fisheries and Oceans Canada (DFO) implemented two Sponge Conservation Areas to protect these sponge grounds from bottom fishing activities. Together, the two conservation areas encompass 259 km2. In order to ascertain the degree to which the sponge grounds remain unprotected, we modelled the presence probability and predicted range distribution of V. pourtalesi on the Scotian Shelf using random forest modelling on presence-absence records. With a high degree of accuracy the random forest model predicted the highest probability of occurrence of V. pourtalesi in the inner basins on the central Scotian Shelf, with lower probabilities at the shelf break and in the Fundian and Northeast Channels. Bottom temperature was the most important determinant of its distribution in the model. Although the two DFO Sponge Conservation Areas protect some of the more significant concentrations of V. pourtalesi, much of its predicted distribution remains unprotected (over 99%). Examination of the hydrographic conditions in Emerald Basin revealed that the V. pourtalesi sponge grounds are associated with a warmer and more saline water mass compared to the surrounding shelf. Reconstruction of historical bottom temperature and salinity in Emerald Basin revealed strong multi-decadal variability, with average bottom temperatures varying by 8˚C. We show that this species has persisted in the face of this climatic variability, possibly indicating how it will respond to future climate change.
Contributors: Esteban Finol Berrueta
... raw DENV genomic data for Finol E. & Ooi EE. Iscience submision
Reaction mechanism: of the work (Kinetic Modeling of NOx Formation and Consumption during Methanol and Ethanol Oxidation)
Contributors: Krishna prasad Shrestha
... This work presents a newly developed kinetic mechanism for the oxidation of methanol and ethanol and their fuel interaction with NOx (NO and NO2) chemistry in jet-stirred and flow reactors, freely propagating and burner-stabilized premixed flames, as well as shock tubes. A number of published experiments have been selected to demonstrate that important features of the CH3OH/NOx and C2H5OH/NOx chemistry are well captured by the here derived, broadly validated reaction mechanism. This work is the supplementary material to the work: Kinetic Modeling of NOx Formation and Consumption during Methanol and Ethanol Oxidation. https://doi.org/10.1080/00102202.2019.1606804
Contributors: Firas Khasawneh, Andreas Otto, Melih Yesilli
... This dataset corresponds to sensor signals from several cutting tests including two perpendicular single axis accelerometers, a tri-axial accelerometer, a microphone, and a laser tachometer. We post both the raw data from all the sensors as well as the conditioned and tagged data from one channel of the tri-axial accelerometer. The tags that we use are: no-chatter, intermediate chatter, chatter, and unknown. The cutting test is performed by turning an Aluminum 6061 workpiece on a Clasuing-Gamet 33 cm (13 inch) engine lathe using a 0.04 cm (0.015 inch) radius Titanium nitride coated insert attached to an S10R-SCLCR3S boring bar. We provide a picture of the experimental setup in the included documents. Data from four different cutting configurations were collected where each cutting configuration depends on the stickout distance, which is the distance from the heel of the boring rod to the back face of the tool holder. Four stickout distances were considered: 5.08 cm (2 inch), 6.35 cm (2.5inch), 8.89 (3.5inch), and 11.43 cm (4.5 inch). For each stickout distance, we collect data for several combinations of the rotational speed and depth of cut. We include a table showing the parameter combinations and the number of the tagged time series corresponding to each stickout length in the included documents. We also briefly describe the algorithm we used to tag the data.
Contributors: Julien Benistant, Marie Claire Villeval
... In this folder you will find all the tools to reproduce every tables and figures in our paper. The analysis were done with STATA 14.
Contributors: Knut Andreas Meyer, Johan Ahlström, Magnus Ekh
... Predeformation of cylindrical test bars using an axial-torsion testing machine. Test bar dimensions given by drawing Material: Pearlitic R260 rail steel