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57 results for “gas phase”
Energy recovery by an unbiased gas phase photofuel cell with a nickel foam supported WO3 photoanode decorated with plasmonic gold clusters
<p>Dataset for the article titled "Energy recovery by an unbiased gas phase photofuel cell with a nickel foam supported WO3 photoanode decorated with plasmonic gold clusters".</p> <p>This research was conducted at Antwerp Engineering, Photoelectrochemistry and Sensing (A-PECS) group, University of Antwerp, Belgium.</p>
Group Contribution Models for Standard molar enthalpy of formation of gas phase at 298.15K
<p>A data set of several models for Heat of formation based on additive schemes (group contribution models).</p> <p>Model building is performed by means of Ambit-GCM software (<a href="http://ambit.sourceforge.net/">http://ambit.sourceforge.net/</a>, <a href="https://doi.org/10.5281/zenodo.1470793">https://doi.org/10.5281/zenodo.1470793</a>).</p> <p>QSPR models were built with a small training data set mainly for demonstration of Ambit-GCM software usage.</p>
Supporting data for "Stratospheric Gas-Phase Production Alone Cannot Explain Observations of Atmospheric Perchlorate on Earth" by Chan et al.
<p>Model code, simulation outputs, digitized observation-summary tables, and Python scripts for reproducing the analysis results/ figures presented in "Stratospheric Gas-Phase Production Alone Cannot Explain Observations of Atmospheric Perchlorate on Earth" by Yuk-Chun Chan et al. Please refer to the publication and readme.txt for more information. </p>
Strong uptake of gas-phase organic peroxy radical (ROO•) by solid surfaces driven by redox reactions
<p>This repository contains publicly available data supporting the article *Strong uptake of gas-phase organic peroxy radical (ROO•) by solid surfaces driven by redox reactions*, Durif et al. (2024)</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>
Ultrafast Infrared Transient Absorption Spectroscopy of Gas-Phase Ni(CO)4 Photodissociation at 261 nm
<p>This is the data repository for the following publication:</p> <p>Neil C. Cole-Filipiak, Jan Tross, Paul Schrader, Laura M. McCaslin, and Krupa Ramasesha, "Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO)4 photodissociation at 261 nm," J. Chem. Phys. 156, 144306 (2022), https://doi.org/10.1063/5.0080844.</p> <p><strong>Abstract:</strong></p> <p>We employ ultrafast mid-infrared transient absorption spectroscopy to probe the rapid loss of carbonyl ligands from gas-phase nickel tetracarbonyl following ultraviolet photoexcitation at 261 nm. Here, nickel tetracarbonyl undergoes prompt dissociation to produce nickel tricarbonyl in a singlet excited state; this electronically excited tricarbonyl loses another CO group over tens of picoseconds. Our results also suggest the presence of a parallel, concerted dissociation mechanism to produce nickel dicarbonyl in a triplet excited state, which likely dissociates to nickel monocarbonyl. Mechanisms for the formation of these photoproducts in multiple electronic excited states are theoretically predicted with one-dimensional cuts through the potential energy surfaces and computation of spin–orbit coupling constants using equation of motion coupled cluster methods (EOM-CC) and coupled cluster theory with single and double excitations (CCSD). Bond dissociation energies are calculated with CCSD, and anharmonic frequencies of ground and excited state species are computed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT).</p> <p> </p> <p><strong>Experimental Data:</strong></p> <p>All data are saved as a .csv file. The first column contains frequencies (in cm<sup>-1</sup>) while the first row indexes each time delay (in ps). High-resolution transient spectra at select time delays are similarly structured. Each transient .csv file is labeled according to molecule, pump wavelength, file contents, pump laser power, pressure, and a date (<em>e.g.</em> NT261_trans_1mW_1.5torr_17Feb2021.csv).</p> <p> </p> <p><strong>Computational Data:</strong></p> <p>This data repository consists of 7 directories, which contain the data used in the main paper. Computational data published in the supplementary material may be requested from the corresponding authors.</p> <p>Anharmonic frequencies and DFT energies can be obtained in the directory "VPT2", where the files are labelled nicoX_*_anharm.out, where X=3,2,1 (the compound) and * corresponds to the electronic state for which the calculation was performed.</p> <p>EOM-CC calculations of the spin-orbit coupling constants at the geometries reported are found within the "SOCC" directory using the naming convention nicoX_[]_so_*.out, where X=3,2, []=an indication of the geometry, and * corresponds to the electronic state for which the calculation was performed.</p> <p>Calculations of the minimum energy crossing points (MECPs) can be found in the directory "MECP" using the naming convention nicoX_min*.out, where X=4,3,2,1, and * corresponds to the two electronic states for which the MECP is calculated (e.g. s0s1).</p> <p>The following 4 directories contain all the EOM-CC output files needed to reproduce the curves from Figure 2: 4to3, 3to2, 4to2, and 2to1, corresponding to panels a, b, c, and d, respectively. The naming conventions for the files within these directories are X_yz.out, where X=the name of the directory, y=the value of the reaction coordiante, and z=s (singlet) or t (triplet).</p>
Data on thermodynamic, gas-dynamic and electromagnetic parameters of gas discharge in poly-phase medium
<p><span>Temperature, concentrations and electromagnetic parameters distribution in the model environment for main poly-phase medium types</span></p>
Figure 2 in Root deformation affects mineral nutrition but not leaf gas exchange and growth of Genipa americana seedlings during the recovery phase after soil flooding
Figure 2. Concentrations of P in leaves for G. americana seedlings without or with root deformation (RD) after 28 days of soil drainage (recovery). N = 3. Means followed by the same letter are not significantly different according to Tukey's test (p <0.05). Capital letters represent comparisons water effects within root conditions and lower case letters represent comparisons of roots effects within water conditions.
Figure 1 in Root deformation affects mineral nutrition but not leaf gas exchange and growth of Genipa americana seedlings during the recovery phase after soil flooding
Figure 1. Four months old seedlings of G. americana without (A) and with (B) root deformation (RD) caused by errors in the pricking out process, and a detail of the RD (C).
Sensitivity Analysis of Gas-Phase Aromatic Chemistry in TMC-1
<p>This repository contains a number of files related to the gas-phase kinetic sensitivity analysis presented and described in Byrne et al. 2024 (in prep). The raw abundances as a function of time for all analyses are contained in 'Sensitivity_raw.hdf5.zip', while the sensitivities are located in 'Sensitivity_data.hdf5.zip'. 'Sens_Walkthrough.ipynb' is a jupyter notebook that explains how to examine this data using functions defined in 'ranking.py' and 'plotting.py'. This notebook also requires the two reactions.in files. Finally, the input files used to generate the data along with the NAUTILUS modeling code can be found in 'Model-Inputs.zip'. These inputs primarily come from the development branch of cixue/BATMAN with minor changes described in a README file.</p>
Molecular dynamics simulation of tricaproin in gas phase using machine-learning potential ANI2x
<p>Tricaproin (Glycerol trihexanoate) is an example of a triglyceride molecule with very short alkyl tails attached to the glycerol moiety, and this deposit contains a 10 ns long simulation of tricaproin in a gas phase.</p> <p>The model chemistry (a.k.a. interaction potential or force field) is the machine-learning potential ANI2x implemented in python package torchANI, which has a close-to-DFT accuracy, yet low cost compared to DFT or other electronic structure theories.</p> <p>Molecular dynamics were run using ASE with Langevin integrator at a constant temperature of 310 K.</p> <p>The resulting trajectory was written every 1 ps ("traj.h5", can be viewed in ASEgui), and gathered every 10 ps in a XTC format ("traj.xtc", open in MDAnalysis, VMD, UnityMol, GROMACS tools ...).</p> <p> </p> <p>Detailed simulation settings are in the python script.</p> <p> </p> <p>This simulation was performed for the purpose of building a coarse grained Martini 3 model of this molecule.</p> <p> </p> <p>ANI2x https://doi.org/10.26434/chemrxiv.11819268.v1</p> <p>torchANI https://aiqm.github.io/torchani/index.html</p> <p>ASE https://wiki.fysik.dtu.dk/ase/tutorials/md/md.html#constant-temperature-md</p>
Data for "A large gas-phase source of esters and other accretion products in the atmosphere"
<p>The data used in the preparation of the manuscript "A large gas-phase source of esters and other accretion products in the atmosphere". The data set includes the full mass spectra of all of the isotope labelled experiments show in the Fig. 3 of the manuscript (MS_data.zip), and the files for the quantum chemical calculations throughout the manuscript (Final-QC-out.zip).</p>
The GRETOBAPE gas-phase reaction network: the importance of being exothermic
<p>Zip file containing all the network, codes and database used and/or obtained in our accepted article for publication in ApJS, 2023.</p> <p>The folder structure is illustrated in the ReadMe.txt file.</p>
Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs)
<p>The dataset for the article:<br> Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs)</p> <p>Authors:<br> Anne P. Rasmussen, Gabi Wenzel, Liv Hornekær, and Lars H. Andersen</p> <p>DOI:<br> 10.1051/0004-6361/202346003</p> <p>Journal:<br> A&A</p> <p>#--------------------------------------------------------------------------------------</p> <p>Folders:<br> - Fig3_action_spectra contains the action spectra data for all five molecules (Fig. 3)<br> - Fig4_histograms contains the histograms for all five molecules (Fig. 4)<br> - Fig5_daughtermass_spectra contains the daughter mass data for pentacenequinone and phenanthrenequinone (Fig. 5)<br> - FigB1_photon_dependence contains the photon dependence data for all five molecules (Fig. B1)</p> <p>#--------------------------------------------------------------------------------------</p> <p>This work has been supported by the Danish National Research Foundation through the Center of Excellence “InterCat” (Grant Agreement no.: DNRF150).</p>
Dataset for "Light and Mass Transport Computations Guide the Fabrication of 3D-Structured TiO2 and Au/TiO2 Aerogel Photocatalysts for Efficient Hydrogen Production in the Gas Phase"
<p>This dataset is related to "Light and Mass Transport Computations Guide the Fabrication of 3D-Structured TiO<sub>2</sub> and Au/TiO<sub>2</sub> Aerogel Photocatalysts for Efficient Hydrogen Production in the Gas Phase" published in <em> Chemistry of Materials</em> <strong>2023</strong> <em>35</em> (10), 3849-3858.</p> <p>Each file contains the dataset for the respective Figure.</p> <p><strong>File 'Figure 1': </strong>Optical Photograph and SEM images of a 3D printed TiO<sub>2</sub> aerogel.</p> <p><strong>File 'Figure 2': </strong>The subdirectory <em>'absorbed'</em> contains data for the calculation of the light absorption of unstructured, sc-structured, and fcc-structured aerogels. A more detailed description is presented in the <em>'readme</em>' file. The subdirectory <em>'flux_time_resolved'</em> contains data for the calculation of the time-resolved flux in a fcc-structured aerogel. A more detailed description is presented in the readme file.</p> <p><strong>File 'Figure 3': </strong>Measured and calculated data of the pressure drop of unstructured, sc-structured, and fcc-structured aerogels. Images of the velocity profile. Images of simulated velocity profiles of an sc-structured aerogel without and with a surrounding wall. The simulations were performed in COMSOL.</p> <p><strong>File 'Figure 4': </strong>Data of the hydrogen evolution experiments.</p> <p><strong>File 'Figure SI1 and Table SI1': </strong>Data of nitrogen physisorption experiments. <em>'Figure_SI1-sample-identification'</em> contains a list to assign the dataset to the respective subfigures in Figure SI1. <em>'Table_SI1-sample-identification' </em>contains a list to assign the dataset to the respective entry in Table SI1.</p> <p><strong>File 'Figure SI2': </strong>Data of the hydrogen evolution experiments with a gas stream containing pure water and a water/methanol mixture, respectively.</p> <p><strong>File 'Figure SI3': </strong>Data of the UV cleaning experiment.</p> <p><strong>File 'Figure SI4': </strong>Chromatograms recorded during hydrogen evolution experiments to discuss the formation of side products.</p> <p><strong>File 'Figure SI5':</strong> Data of two consecutive hydrogen evolution experiments.</p> <p><strong>File 'Figure SI6': </strong>Data of the hydrogen evolution experiments for an fcc-structured and sc-structured TiO<sub>2</sub> aerogel of similar light absorption. Image of a simulated velocity profiles for an unstructured aerogel. The simulation were performed in COMSOL.</p> <p><strong>File 'Figure SI7': </strong>Data of an hydrogen evolution experiments of an fcc-structured TiO<sub>2</sub> aerogel for flow rates in a range of 1.25 to 20 mL min<sup>-1</sup>.</p> <p><strong>File 'Figure SI8': </strong>TEM/STEM images including EDX mapping of an Au/TiO<sub>2</sub> aerogel fragment.</p> <p><strong>File 'Figure SI9': </strong>Data of the hydrogen evolution, the irradiance of the LED, and the amount of water and methanol.</p> <p><strong>File 'Figure SI10': </strong>Attenuated total reflection infrared spectra of TiO<sub>2</sub> nanoparticle powder and aerogel after UV cleaning.</p> <p><strong>File 'Figure SI11': </strong>XRD pattern of TiO<sub>2</sub> nanoparticles and a reference of anatase TiO<sub>2</sub>.</p> <p><strong>File 'Figure SI12': </strong>Data of hydrogen evoltion for TiO<sub>2</sub> nanoparticle powders.</p> <p><strong>File 'Figure SI13': </strong>Transmission and reflectance spectra of a TiO<sub>2</sub> aerogel.</p> <p><strong>File 'Figure SI14': </strong>Calculated transmission and reflectance for an optical thickness and a scattering albedo in a range of 0 to 5 and 0 to 1, respectively. The data was calculated by solving the radiative transfer equation, as implemented in the DISORT algorithm. A more detailed description of the calculation and data processing is provided in the <em>'readme'</em> file. The code of the DISORT algorithm is provided in the <em>'DISORT'</em> subdirectory.</p> <p><strong>File 'Figure SI16': </strong>Data of the derived absorption and scattering coefficient.</p> <p><strong>File 'Figure SI17': </strong>Data of the light absorption and the scattering coefficient. The <em>'readme'</em> file contains a description of the data processing for the light absorption dataset.</p>
Visualization of adiabatic gas-liquid flow in a cross-corrugated plate heat exchanger channel: Part 1 - Original photographs, uniform two-phase distribution
<p>These measurement data are obtained and analyzed as part of a research project on adiabatic gas-liquid flow in a cross-corrugated plate heat exchanger channel. (See list of publications below). <br> The following Creative Commons license applies to the research data (images and measurement values) uploaded to the online repositories:<br> CC-BY 4.0<br> Author: Susanne Buscher</p> <p>The measurement data is published in 2 data sets: </p> <p>Data set I: Original image data (4 parts): <br> - uniform gas injection, part 1: https://doi.org/10.5281/zenodo.7985771; <br> - uniform gas injection, part 2: https://doi.org/10.5281/zenodo.7986374; <br> - uniform gas injection, part 3: https://doi.org/10.5281/zenodo.7986384; <br> - non-uniform gas injection (part 4): https://doi.org/10.5281/zenodo.8067163<br> This data set contains the original photographs of the two-phase flow in the cross-corrugated channel obtained with a high-resolution camera. In addition, the corresponding experimental parameters and flow patterns (for part 1-3 only) are included in the CSV files.<br> For uniform and non-uniform gas injection, respectively, the images were stored in sequentially numbered folders. The numbers of the folders correspond to the numbers of the measurement points listed in the attached CSV files with the associated experimental parameters.<br> The image folders are grouped in ZIP archives. Each ZIP archive contains the single-phase reference images which can be used for the two-phase images to conduct background subtraction, because the lighting conditions are equal for all images in one ZIP archive. </p> <p>Data set II: Measurement values and processed image data: <br> - https://doi.org/10.14279/depositonce-17868; <br> This data set contains all measurement values and calculated results of all measurement points in the Excel and CSV files (e.g. pressure drop, volumetric flow rates, void fraction, measurement uncertainties).<br> In addition, the results of the image processing algorithm are included in the Excel and CSV files (e.g. mean bubble diameter, maximum bubble diameter, local film flow ratio, extent of the two-phase distribution across the channel width, measurement uncertainties).<br> The image folders contain the pre-processed images which were the input to the digital image analysis (i.e. the aligned and cropped image section of the channel without inlet, outlet, and peripheral regions and after subtraction of the image background), and the post-processed images visualizing the output of the digital image analysis for this image (i.e. detected objects are inserted as colored regions in the image section; the meaning of colors was explained in the publications of 2022 and 2023). <br> In this dataset, the image folders are also subdivided into measurements with uniform and non-uniform gas injection and designated with the numbers of the measurement points, which are listed in the Excel and CSV files.</p> <p>The two datasets are the supplementary research data for the following publications: <br> - S. Buscher, 2023, Visualization, measurement, and modelling of adiabatic gas-liquid flow in a cross-corrugated plate heat exchanger channel, Doctoral thesis, Technische Universität Berlin, https://doi.org/10.14279/depositonce-17866. (supplemented by data sets I and II) <br> - S. Buscher, 2019, Visualization and modelling of flow pattern transitions in a cross-corrugated plate heat exchanger channel with uniform two-phase distribution, International Journal of Heat and Mass Transfer 144, 118643, https://doi.org/10.1016/j.ijheatmasstransfer.2019.118643. (supplemented by data set I, part 1-3)<br> - S. Buscher, 2021, Two-phase pressure drop and void fraction in a cross-corrugated plate heat exchanger channel: Impact of flow direction and gas-liquid distribution, Experimental Thermal and Fluid Science 126, 110380, https://doi.org/10.1016/j.expthermflusci.2021.110380. (supplemented by the measurement values in the Excel and CSV files of data set II)<br> - S. Buscher, 2022, Digital image analysis of gas-liquid flow in a cross-corrugated plate heat exchanger channel: A feature-based approach on various two-phase flow patterns, International Journal of Multiphase Flow 154, 104149, https://doi.org/10.1016/j.ijmultiphaseflow.2022.104149. (supplemented by data set II)</p>
Molecular Gas Phase Conformational Ensembles
<p>Accurately determining molecular structures' lowest energy states is crucial for fields like drug design and materials science. Conformational search engines, like Auto3D and RDKit, are valuable tools for this. We evaluate their effectiveness alongside CREST and Balloon, using collisional cross section data to validate. Our findings enhance molecular structure determination, aiding fields dependent on precise structures.</p>
Data from: Analysis of local-scale background concentrations of methane and other gas-phase species in the Marcellus Shale
The Marcellus Shale is a rapidly developing unconventional natural gas resource found in part of the Appalachian region. Air quality and climate concerns have been raised regarding development of unconventional natural gas resources. Two ground-based mobile measurement campaigns were conducted to assess the impact of Marcellus Shale natural gas development on local scale atmospheric background concentrations of air pollution and climate relevant pollutants in Pennsylvania. The first campaign took place in Northeastern and Southwestern PA in the summer of 2012. Compounds monitored included methane (CH4), ethane, carbon monoxide (CO), nitrogen dioxide, and Proton Transfer Reaction Mass Spectrometer (PTR-MS) measured volatile organic compounds (VOC) including oxygenated and aromatic VOC. The second campaign took place in Northeastern PA in the summer of 2015. The mobile monitoring data were analyzed using interval percentile smoothing to remove bias from local unmixed emissions to isolate local-scale background concentrations. Comparisons were made to other ambient monitoring in the Marcellus region including a NOAA SENEX flight in 2013. Local background CH4 mole fractions were 140 ppbv greater in Southwestern PA compared to Northeastern PA in 2012 and background CH4 increased 100 ppbv from 2012 to 2015. CH4 local background mole fractions were not found to have a detectable relationship between well density or production rates in either region. In Northeastern PA, CO was observed to decrease 75 ppbv over the three year period. Toluene to benzene ratios in both study regions were found to be most similar to aged rural air masses indicating that the emission of aromatic VOC from Marcellus Shale activity may not be significantly impacting local background concentrations. In addition to understanding local background concentrations the ground-based mobile measurements were useful for investigating the composition of natural gas emissions in the region.
Experimental Investigation of the Bubble Size Distribution in a Mini Plant Batch Bubble Column With Variation of Gas Flux, Bubble Column Height and Composition of the Liquid Phase
<p>This data set contains bubble size distributions (BSD) measured in a dN = 100 mm mini-plant batch bubble column. The BSD were measured using the optical multimode online probe. The liquid holdup, the feed gas volume flow rate/flux, the composition of the liquid phase (water or aqueous solutions of NaCl, EtOH, glycerol or Na2SO3) and the measuring position in the bubble column were varied. </p>
Dataset for the paper "Real-Time in Situ Monitoring of CO2 Electroreduction in the Liquid and Gas Phases by Coupled Mass Spectrometry and Localized Electrochemistry" DOI: 10.1021/acscatal.2c00609
<p>The data in the attached spreadsheet was used to produce the figures in the paper</p> <p>Authors:Guohui Zhang, Youxin Cui, Anthony Kucernak</p> <p>Title:Real-Time in Situ Monitoring of CO2 Electroreduction in the Liquid and Gas Phases by Coupled Mass Spectrometry and Localized Electrochemistry</p> <p>Journal:ACS Catalysis</p> <p>DOI:10.1021/acscatal.2c00609</p> <p>Please cite the above reference if you wish to use this data</p> <p>DOI of data:10.5281/zenodo.6526651</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.