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548 results for “hydrocarbon”
Hydrocarbon Concentrations at Harvard Forest EMS Tower 1992-2001
Hydrocarbons are products of incomplete combustion and also emitted by vegetation. Hydrocarbons are important precursors for photochemical ozone formation. A system to quantify concentrations of several low-molecular weight hydrocarbons was installed at the EMS tower in the summer of 1992. The measurements were intended to help resolve questions about the potential reactivity in rural New England atmosphere and identify and quantify biogenic hydrocarbon emissions.
A CO2 valorization plant to produce light hydrocarbons: kinetic model, process design and life cycle assessment
<p>Supplementary material: Reaction indexes, Conservation equations, boundary conditions and used coefficients. Additional experimental results, Experimental data fitting, Stream properties and composition of the CO2 plant, Life Cycle Assessment indicators, assumptions and data input </p>
Ecotoxicity test results for the paper entitled "Evaluation of a bioelectrochemical reductive/oxidative sequential process for chlorinated aliphatic hydrocarbons (CAHs) removal from a real contaminated groundwater"
<p>Within the frame of the ELECTRA No. 826244 H2020 project, a sequential reductive/oxidative bioelectrochemical process at a laboratory scale was tested with real groundwater from a contaminated site in Northern Italy for chlorinated aliphatic hydrocarbons (CAHs) removal. The changes in groundwater ecotoxicity were followed by a complex ecotoxicity test battery including testorganisms from various trophic levels. The datasets (supplementary to Chapter 3.5) for this publication are presented here. Referred publication: Edoardo Dell'Armi, Marco Zeppilli, Maria Letizia Di Franca, Bruna Matturro, Viktória Feigl, Mónika Molnár, Zsófia Berkl, Imre Németh, Hafsa Yaqoubi, Simona Rossetti, Marco Petrangeli Papini, Mauro Majone, Evaluation of a bioelectrochemical reductive/oxidative sequential process for chlorinated aliphatic hydrocarbons (CAHs) removal from a real contaminated groundwater, Journal of Water Process Engineering, 49, 2022, 103101, https://doi.org/10.1016/j.jwpe.2022.103101.</p>
Ecotoxicity test results for the paper entitled "Passive electrobioremediation approaches for enhancing hydrocarbons biodegradation in contaminated soils"
<p>Within the frame of the ELECTRA No. 826244 H2020 project, a microbial electrochemical snorkel (MES) was applied for the treatment of soil contaminated by hydrocarbons at a laboratory scale. The changes in soil ecotoxicity were followed by plant tests applying <em>Sinapis alba</em> and <em>Triticum aestivum</em>. The datasets (supplementary to Figure 7) for this publication are presented here. Referred publication: Carolina Cruz Viggi, Matteo Tucci, Marco Resitano, Bruna Matturro, Simona Crognale, Viktória Feigl, Mónika Molnár, Simona Rossetti, Federico Aulenta, Passive electrobioremediation approaches for enhancing hydrocarbons biodegradation in contaminated soils, Science of The Total Environment, 845, 157325, 2022, https://doi.org/10.1016/j.scitotenv.2022.157325.</p>
Donor-acceptor complex formation by social self-sorting of polycyclic aromatic hydrocarbons and perylene bisimides
<p>Additional data to report <a href="https://doi.org/10.1039/D3CC03704E">https://doi.org/10.1039/D3CC03704E</a></p> <p>Self-assembly versus complexation with polycyclic aromatic hydrocarbon (PAH) guest molecules is studied for a series of perylene bisimides (PBIs). Bulky imide substituents at the PBI guide their self-assembly into dimer aggregates with null-type exciton coupling. Host-guest titration experiments with perylene and triphenylene PAHs afford 1:1 and 1:2 complexes whose properties are studied by single crystal X-ray analysis and UV/Vis and fluorescence spectroscopy.</p>
Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"
<p>Input/output files for Gaussian calculations, data sets for all plots shown in the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons", C code for the NICS calculations through the dipolar model and python code for the NICS calculations through the tight-binding model described in the manuscript.</p>
Raw Data to "Density functional theory study of CO formation through reactions of polycyclic aromatic hydrocarbons with atomic oxygen (O(3P))"
<p>This data is a supplement to the publication <a href="https://doi.org/10.1016/j.fuel.2018.12.047">https://doi.org/10.1016/j.fuel.2018.12.047</a>. The data includes Turbomole input and output files. The calculations are performed using DFT/TPSSh-D3/TZVP method and Turbomole version 7.2. The equilibrium structures for the reactions of polyaromatics are named as following:<br> C<sub>X</sub>H<sub>Y</sub> (<strong>S1</strong>) + O -> C<sub>X</sub>H<sub>Y</sub>O (<strong>S2</strong>) -> C<sub>X</sub>H<sub>Y-1</sub>O (<strong>S3</strong>) + H (i) O addition and H abstraction<br> C<sub>X</sub>H<sub>Y-1</sub>O (<strong>S3</strong>) [-> <strong>S4</strong> -> <strong>S5</strong> ] -> CX-1HY-1 (<strong>S6</strong>) + CO (ii) Single, two, or three step CO elimination</p> <p>The transition state structures are named according to the naming of the corresponding reactant and product. For example, the transition state connecting the structure S3 to S5 is named as T35. Under some of the transition state directories, intrinsic reaction coordinate calculation output can be found under the directories named as "IRC".<br> <br> </p> <p><br> The LibreOffice Calc spreadsheet "SUPPINFO.ods" includes the activation and reaction energies to the reaction steps.</p>
Vertical Compositional Variations of liquid hydrocarbons in Titan's Alkanofers
<p>This data set is composed of six archives (.TAR) which collect input and output files from GROMACS (2018 version) simulations on binary and ternary mixtures representative of liquids in Titan's alkanofers:<br> 3000CH4+1000C2H6+1000N2_90K.tar<br> 3000CH4+1000C2H6+1000N2_95K.tar<br> 4000CH4+1000C2H6_90K.tar<br> 4000CH4+1000C2H6_95K.tar<br> 4000CH4+1000N2_90K.tar<br> 4000CH4+1000N2_95K.tar</p> <p>The system under study is always composed of 5000 molecules. Simulations at 90 K correspond to a pressure of 1.5 bar while those at 95K correspond to a pressure of 120 bar.</p> <p>Each archive contains 5 directories:</p> <p>1)<strong> INPUTS:</strong> It contains all the GROMACS input files (.GRO, .ITP, .TOP) needed to build the simulation box as well as the files required to prepare the molecular dynamics (MD) simulations (.MDP and .TPR). More details about the content of these files is available in the GROMACS manual (https://www.gromacs.org/).<br> 2 README files are added to inform the reader on useful GROMACS commands used here:<br> - README_box.txt: commands to build the simulation box.<br> - README_NVT+NPT-runs.dat: commands to run MD simulations and treat some data.</p> <p>2) <strong>NVTOUT_EQ</strong>: It contains all the files related to the 1-ns NVT equilibration phase, namely, the script for job submission (.SH) together with the related standard ouput files (.OUT and .ERR), and typical GROMACS output files (.GRO, .LOG, .EDR, .TRR, .CPT).<br> Post-treatment data are collected in 2 files:<br> - stats_nvt-eq.dat: Average potential energy, kinetic energy, total energy, temperature and pressure.<br> - energy_nvt-eq.xvg: Potential energy (col. 2), kinetic energy (col. 3), total energy (col. 4), temperature (col. 5), and pressure (col. 6) as a function of time (col.1).</p> <p>3) <strong>NPTOUT_EQ</strong>: It contains the same kind of files as NVTOUT_EQ but for the first 9 ns of the 19-ns NPT equilibration phase.<br> Post-treatment data are collected in 2 files:<br> - stats_npt-eq.dat: Average potential energy, kinetic energy, total energy, temperature, pressure, volume, density, and enthalpy.<br> - energy_npt-eq.xvg: Potential energy (col. 2), kinetic energy (col. 3), total energy (col. 4), temperature (col. 5), and pressure (col. 6), volume (col.7), density (col.8), and enthalpy (col. 9) as a function of time (col. 1).</p> <p>4) <strong>NPTOUT_EQ-RERUN1</strong>: It contains the same kind of files as NPTOUT_EQ but for the last 10 ns of the 19-ns NPT equilibration phase.</p> <p>5) <strong>NPTOUT_ACC</strong>: It contains the same kind of files as NPTOUT_EQ but for the 10-ns NPT accumulation phase. Additional data files also provide diffusion coefficients and shear viscosities depending on the mixture under consideration (see below).</p> <p><em>For binary mixtures</em>, the mean squared displacements (MSD) of species and the corresponding diffusion coefficients are estimated with the "gmx msd" GROMACS command.<br> Data are collected in two files:<br> - msd-CH4.xvg / msd-C2H6.xvg / msd-N2.xvg: MSD (col. 2) as a function of time (col. 1). The value of the corresponding diffusion coefficient (in cm<sup>2 </sup>s<sup>-1</sup>) is indicated as a comment in the preamble of these files.<br> - DCH4.dat / DC2H6.dat / DN2.dat: Estimated diffusion coefficient (in cm<sup>2 </sup>s<sup>-1</sup>) for the three moelcules under study.</p> <p><em>For ternary mixtures</em>, transverse current autocorrelation functions (TCAF) are computed with the "gmx tcaf" GROMACS command to get values of the shear viscosity:<br> - tcaf-slurm.sh, tcaf.out tcaf.xvg. tcaf_all.xvg, tcaf_cub.xvg, tcaf_fit.xvg: script (.SH) and several output files with transverse current autocorrelation functions (.XVG).<br> - visc_k.xvg: shear viscosity (col.2) as a function of the wave number (col.1). The last four viscosities can be fitted to get the shear viscosity at infinite wavelength (see GROMACS manual).</p>
Data for 'Graphene oxide aerogels for gas phase adsorption and selective separation of aromatic hydrocarbons and cycloalkanes'
<p>### Selected experimental data for the 'Graphene oxide aerogels for gas phase adsorption and selective separation of aromatic hydrocarbons and cycloalkanes ###</p> <p>Authors of the manuscript related to the uploaded data:<br>1. Maksymilian Plata-Gryl, Department of Process Engineering and Chemical Technology, Faculty of Chemistry, Gdansk University of Technologym, email: maksymilian.plata-gryl@pg.edu.pl<br>2. Roberto Castro-Muñoz, Department of Sanitary Engineering, Faculty of Civil and Environmental Engineering, Gdansk University of Technology, email: food.biotechnology88@gmail.com<br>3. Emilia Gontarek-Castro, Department of Environmental Technology, Faculty of Chemistry, University of Gdansk<br>4. Alan Miralrio, Escuela de Ingeniería y Ciencias, Tecnologico de Monterrey<br>5. Grzegorz Boczkaj, Department of Sanitary Engineering, Faculty of Civil and Environmental Engineering, Gdansk University of Technology, email: grzegorz.boczkaj@pg.edu.pl</p> <p>Package contains following data:<br>1. Fourier-transform infrared spectra of rGOA, GO, and graphite samples, format: .csv, number of files: 5<br>2. Raman spectra of rGOA samples, format: .csv, number of files: 3<br>3. Low temperature nitrogen adsorption-desorption isotherms, format: .txt, number of files: 4<br>4. Raw chromatograms of test probes for rGOA samples, format .txt, number of files: 234 in 12 subfolders</p> <p>For more information about experimental conditions or data please see the manuscript/publication or contact author/s.</p>
The high dose of biochar reduces polycyclic aromatic hydrocarbons losses during co-composting of sewage sludge and wheat straw
<p>The data presents the raw data of organic solvent extractable polycyclic aromatic hydrocarbons and freely dissolved polycyclic aromatic hydrocarbons and temperature during composting as well as physico-chemical properties of composted material.</p>
Data Repository for "Single-particle characterization of polycyclic aromatic hydrocarbons in background air in Northern Europe", Atmos. Chem. Phys.
<p>Data Repository for <br> Passig et al., "Single-particle characterization of polycyclic aromatic hydrocarbons<br> in background air in Northern Europe", Atmospheric Chemistry and Physics, 2021/22</p> <p>Details in Readme.txt</p> <p> </p>
Supplementary Information: Investigating the detectability of hydrocarbons in exoplanet atmospheres with JWST
<p>Supplementary information containing additional figures of the journal article 'Investigating the detectability of hydrocarbons in exoplanet atmospheres with JWST' by D. Gasman, M. Min, and K. L. Chubb, published in Astronomy & Astrophysics (2022).</p>
Supporting Information for "From Hofmeister to hydrotrope: Effect of anion hydrocarbon chain length on a polymer brush"
<p>This deposition contains the data and analysis (Jupyter notebooks) detailed in “From Hofmeister to hydrotrope: Effect of anion hydrocarbon chain length on a polymer brush”. All Jupyter notebooks have also been converted into PDF files for ease of viewing.</p> <p>All data and code (notebooks) required to reproduce the analysis can be found within the “supporting_data_analysis.zip” archive. This archive contains four sub-directories:</p> <ul> <li>Computional_data <ul> <li>Optimised geometry files (.xyz) for all short chain fatty acid (SCFA) anion-solvent and anion-NIPAM fragment structures.</li> <li>Summary of analysed data (“SAPT_computational_data.xlsx”) describing the different interaction energies between a SCFA anion-NIPAM fragment and anion-solvent: electrostatic, exchange, induction, dispersion and total interaction energy contributions.</li> </ul> </li> <li>Ellipsometry <ul> <li>Data directory containing all raw ellipsometry data.</li> <li>“refellips_Dry.ipynb” and “refellips_Spectroscopic_SL.ipynb” notebooks to reproduce the analysis of a dry (solid-air) and hydrated (solid-liquid) polymer brush, respectively. </li> <li>A spatial map of the polymer brush used for spectroscopic ellipsometry data analysis: “PNIPAM_brush_spatial_map.png”.</li> <li>“Ellipsometry_sigmoid_fitting.ipynb” notebook and “Water_data.csv” file for the demonstration of the extraction of a thermotransition temperature from an ellipsometry dataset. Relevant plotting tools can be found in the <a href="https://github.com/refnx/refellips">refellips repo</a>.</li> </ul> </li> <li>Neutron_reflectometry <ul> <li>Data directory containing all relevant reduced reflectivity profiles from the Platypus reflectometry at ANSTO.</li> <li>“refnx_dry.ipynb”, “refnx_D2O.ipynb” and “refnx_SCFA_electrolytes.ipynb notebooks required to reproduce the analysis pertaining to a dry, polymer brush and a brush exposed to pure D<sub>2</sub>O and various SCFA electrolytes, respectively.</li> <li>Additional code required to model the hydrated polymer brush and various plotting tools can be in the <a href="https://github.com/igresh/refnxtoolbox">refnxtoolbox repo</a>.</li> </ul> </li> <li>QCMD_data <ul> <li>Data directory containing all processed QCM-D data (.csv)</li> </ul> </li> </ul>
Density functional theory calculations of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains
<p>It has been proposed recently based on molecular dynamics simulations that electron irradiation of graphene nanoribbons of alternating width can lead to creation of 1D hybrid nanoobjects composed of alternating double carbon chains and polycyclic hydrocarbon regions [1]. We have performed density functional theory calculations of such 1D hybrid nanoobjects using Quantum ESPRESSO [2]. Semi-local exchange and correlation functional of Perdew, Burke and Ernzerhof [3] and screened exchange hybrid density functional of Heyd, Scuseria and Ernzerhof [4] were used. The dependences of structure, magnetic and electronic properies on the length of chains and type of the polycyclic hydrocarbon region were studied.</p> <p>I.V.L acknowledges the IKUR HPC project "First-principles simulations of complex condensed matter in exascale computers" funded by MCIN and by the European Union NextGenerationEU/PRTR-C17.I1, as well as by the Department of Education of the Basque Government through the collaboration agreement with nanoGUNE within the framework of the IKUR Strategy, computer resources at MareNostrum and the technical support provided by Barcelona Supercomputing Center (RES grant nos. FI-2022-1-0023, FI-2022-2-0035, FI-2022-3-0048 and FI-2023-1-0037). A.M.P., and Y.E.L. acknowledge the support by the Russian Science Foundation grant No. 23-42-10010, https://rscf.ru/en/project/23-42-10010/. S.A.V. and N.A.P. acknowledge support by the Belarusian Republican Foundation for Fundamental Research (Grant No. F23RNF-049) and by the Belarusian National Research Program "Convergence-2025".</p> <p>[1] A. S. Sinitsa, I. V. Lebedeva, Y. G. Polynskaya, D. G. de Oteyza, S. V. Ratkevich, A. A. Knizhnik, A. M. Popov, N. A. Poklonski, and Y. E. Lozovik, “Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions,” Phys. Chem. Chem. Phys. 23, 425–441 (2021).</p> <p>[2] P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” J. Phys.: Condens. Matter 29, 465901 (2017).</p> <p>[3] J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996).</p> <p>[4] J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Hybrid functionals based on a screened Coulomb potential,” J. Chem. Phys. 118, 8207–8215 (2003).</p>
Fig. 9 in Dimerelloid brachiopod Dzieduszyckia from Famennian hydrocarbon seep deposits of Slaven Chert, Nevada, USA, with insights into systematics and paleoecology of the Dimerelloidea
Fig. 9. Preservation (in situ) of brachiopods within massive to bedded barite blocks at Clipper Mine (Famennian, Nevada). A. Details of preservation showing costae and internal features such as the septalium and septum in sample above the scale bar. B. Typical block with dense, subparallel accumulation as seen by molds.
Fig. 5. A in Dimerelloid brachiopod Dzieduszyckia from Famennian hydrocarbon seep deposits of Slaven Chert, Nevada, USA, with insights into systematics and paleoecology of the Dimerelloidea
Fig. 5. A. The distribution of the Roberts Mountains Allochthon with key mines cited in this study. B. Stratigraphy of the Roberts Mountains Allochthon. Note exact position of Dzieduszyckia within the Slaven Chert is unknown due to intense faulting within the allochthon. Base map modified from Holm-Denoma et al. (2017). Stratigraphic chart based on Ketner (2013).
Fig. 8 in Dimerelloid brachiopod Dzieduszyckia from Famennian hydrocarbon seep deposits of Slaven Chert, Nevada, USA, with insights into systematics and paleoecology of the Dimerelloidea
Fig. 8. Slaven brachiopod sediments in thin-section from Famennian, Nevada. A. Void of brachiopod shells surrounded by poikilotopic barite. Note that the barite has no preferred orientation to the shells. B. Intergrowth of coarse twinned calcite and subhedral barite. Use of retardation plate causes barite (ba) to show as bright colors against the calcite (c). C. Poor preservation of layered brachiopod shells within coarse calcite.
Fig. 6. A in Dimerelloid brachiopod Dzieduszyckia from Famennian hydrocarbon seep deposits of Slaven Chert, Nevada, USA, with insights into systematics and paleoecology of the Dimerelloidea
Fig. 6. A typical Slaven Chert exposed in open pit mines from Famennian, Nevada. A. Interbedded dark chert and light grey barite. Beds above fault approximately 10 cm thick. B. Exposure of in situ brachiopod molds in floor of Mountain Springs Mine (Pit A).
Fig. 11 in Dimerelloid brachiopod Dzieduszyckia from Famennian hydrocarbon seep deposits of Slaven Chert, Nevada, USA, with insights into systematics and paleoecology of the Dimerelloidea
Fig. 11. External molds of dimerelloid brachiopod Dzieduszyckia spp., Famennian, Nevada, USA. A. USNM PAL 794576, block showing dense concentration of shells from in situ deposit, Mountain Springs Mine. B. USNM PAL 794577, cast showing typical triangular outline and deep sulcus. C. USNM PAL 794578, shell fragment showing relatively large costae and sulcus. D. USNM PAL 794579, specimen showing thinner costae and asymmetry about the midline. Note the rare bifurcation to left of midline. E. USMN PAL 794580, fragment of a more rounded shell with rounded costae. F. USNM PAL 794581, portion of shell showing radially divergent costae. G. USNM PAL 794582, external mold emphasizing strong biconvexity of shell.
Fig. 3 in Dimerelloid brachiopod Dzieduszyckia from Famennian hydrocarbon seep deposits of Slaven Chert, Nevada, USA, with insights into systematics and paleoecology of the Dimerelloidea
Fig. 3. Field photograph showing two clearly distinguished dimerelloid brachiopod species, Dzieduszyckia tenuicostata (left) and Dzieduszyckia crassicostata (right), together in an allochthononous limestone boulder. Famennian (Upper Devonian), Sidi Amar, Western Meseta, Morocco.
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.