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89 results for “chlorine”
Dataset for "An Alternative Chlorine-Assisted Optimization of CdS/Sb2Se3 Solar Cells: Towards Understanding of Chlorine Incorporation Mechanism"
<p>The current strategies in the development of Sb2Se3 thin film solar cells involve fabrication and optimization of<br>superstrate and substrate device architectures, with the preferable choice for TiO2 and CdS heterojunction layers.<br>For CdS-based superstrate cells, several studies reported the necessity to apply CdCl2 or other metal halide-based<br>post-deposition treatment (PDT), highlighting improvement of CdS/Sb2Se3 device efficiency. However, the need,<br>effect, and mechanism of such PDT are very often not described. Additionally, the fact that many groups have not<br>succeeded in demonstrating its benefits suggests that this strategy is not straightforward, requiring a deeper<br>understanding towards a more unified concept. The present study proposes an alternative approach to the<br>challenging CdCl2 PDT of CdS in CdS/Sb2Se3 device, involving controllable Cl incorporation in CdS films by<br>systematically varying the concentration of NH4Cl in the CBD precursor solution from 1 to 8 mM. Structural and<br>electrical characterizations are correlated with advanced measurements of Scanning Kelvin Probe, surface<br>photovoltage, and atomic force microscopy to understand the impact of Cl incorporation on the properties of CdS<br>films and CdS/Sb2Se3 devices. The validity of Cl incorporation in the CdS lattice and interdiffusion processes at<br>the CdS-Sb2Se3 interface is confirmed by secondary ion mass spectrometry analysis. It is demonstrated that<br>incorporation of 1 mM of NH4Cl, as a Cl source in CBD CdS, can boost the PCE of CdS/Sb2Se3 by ~20 %. With this<br>approach, we offer new perspectives on the optimization methodology for Cl-based CdS/Sb2Se3 device processing<br>and complementary understanding of the physiochemistry behind these processes.</p>
Recovery of a tropical stream after a harvest-related chlorine poisoning event
1. Harvest-related poisoning events are common in tropical streams, yet research on stream recovery has largely been limited to temperate streams and generally does not include any measures of ecosystem function, such as leaf breakdown. 2. We assessed recovery of a second-order, high-gradient stream draining the Luquillo Experimental Forest, Puerto Rico, three months after a chlorine-bleach poisoning event. The illegal poisoning of freshwater shrimps for harvest caused massive mortality of shrimps and dramatic changes in those ecosystem properties influenced by shrimps. We determined recovery potential using an established recovery index and assessed actual recovery by examining whether the poisoned reach returned to conditions resembling an undisturbed upstream reference reach.3. Recovery potential was excellent (score=729 out of a possible 729) and can be attributed to nearby sources of organisms for colonization, the mobility of dominant organisms, unimpaired habitat, rapid flushing and processing of chlorine, and location within a national forest.4. Actual recovery was substantial. Comparison of the reference reach with the formerly poisoned reach indicated: (1) complete recovery of xiphocaridid and palaemonid shrimp population abundances, shrimp size distributions, leaf breakdown rates, and abundances of oligochaetes and mayflies on leaves, and (2) only small differences in atyid shrimp abundance and community and ecosystem properties influenced by atyid shrimps (standing stocks of epilithic fine inorganic and organic matter, chlorophyll a, and abundances of chironomids and copepods on leaves). 5. There was no detectable pattern between any measured variables and distance downstream from the poisoning. However, shrimp size-distributions indicated that the observed recovery may represent a source-sink dynamic, in which the poisoned reach acts as a sink which depletes adult shrimp populations from surrounding undisturbed habitats. Thus, the rapid recovery observe
S87 | CHLORINETPS | List of chlorination byproducts of 137 CECs and small disinfection byproducts
<p>This is the collection associated with list S87 CHLORINETPS of chlorination byproducts of 137 CECs and small disinfection byproducts on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/nds/SLE/">https://www.norman-network.com/nds/SLE/</a></p> <p>A list of chlorination byproducts of 137 contaminants of emerging concern (CECs) and small molecular weight disinfection byproducts from the CHLORINE_TPs database, described in Postigo et al<a href="https://doi.org/10.1016/j.teac.2021.e00148"> </a>DOI: <a href="https://doi.org/10.1016/j.teac.2021.e00148">10.1016/j.teac.2021.e00148</a>. 91% are amenable to LC-ESI-HRMS. </p>
Water and chlorine in the Martian subsurface along the traverse of NASA's Curiosity rover: DAN measurement profiles along the traverse
<p>This dataset contains a water map and a table of water and chlorine content in shallow Martian subsurface derived from the DAN instrument data from a landing site up to MSL sol 3333. DAN is a neutron spectrometer onboard the NASA’s Curiosity rover (see Mitrofanov, I. G., et al., (2012). Dynamic Albedo of Neutrons (DAN) experiment onboard NASA’s Mars Science Laboratory. Space Science Reviews, 170(1–4), 559–582. <a href="https://doi.org/10.1007/s11214-012-9924-y">https://doi.org/10.1007/s11214-012-9924-y</a>).</p> <p>The DAN instrument consists of two separate units: the DAN DE is the detector and electronics block, the DAN PNG is pulsed neutron generator. The DAN DE contains two proportional counters filled with <sup>3</sup>He gas for recording thermal and epithermal neutrons up to energy of 100 eV (CTN detector) and epithermal neutrons from 0.4 eV up to 100 eV (CETN detector). DAN provides two types of measurements: active and passive. When DAN DE operates in the passive mode, its detectors record the local neutron background. In the active mode the DAN PNG unit generates short pulses of 14 MeV neutrons, and DAN DE record additional counts of post-pulse emission of moderated neutrons after their interactions with nuclei of shallow subsurface.</p> <p>The results of active and passive DAN measurements along the traverse are assigned to two independent types of pixels: Pixel with Active Data (PAD) and Pixels of Passive Data (PPD). The content of water reported as Water Equivalent Hydrogen (WEH) for both kinds of pixel. The content of absorption equivalent chlorine (AEC) reported only for PAD. Statistical errors are given in each pixel. Method of active data analysis is described in Lisov, D. I., et al., (2018). Data Processing Results for the Active Neutron Measurements by the DAN Instrument on the Curiosity Mars Rover. Astronomy Letters, 44(7), 482–489. <a href="https://doi.org/10.1134/S1063773718070034">https://doi.org/10.1134/S1063773718070034</a>. The "Method of Referencing by Active Data" (MRAD) to analyze passive data was described in Nikiforov, S. Y., et al., (2020). Assessment of water content in Martian subsurface along the traverse of the Curiosity rover based on passive measurements of the DAN instrument. Icarus, 346, 113818. <a href="https://doi.org/10.1016/j.icarus.2020.113818">https://doi.org/10.1016/j.icarus.2020.113818</a>.</p> <p>PPD pixels are presented as squares in the water map, PAD are presented as circles. Table of water and chlorine contains seven values for each pixel: (1) is the successive number of pixel, (2) is a mark of its type, either PAD or PPD, (3) is longitude and (4) is latitude coordinates of the center of the pixel, (5) is the associated member of the MSL stratigraphic column, and (6) is estimated WEH values (wt.%) in PAD or PPD and (7) is estimated AEC value in PAD (wt.%).</p>
Data used in: 'Atmospheric impacts of chlorinated very short-lived substances over the recent past – Part 1: Stratospheric chlorine budget and the role of transport' by Bednarz et al. (2022)
<p>Data used in: 'Atmospheric impacts of chlorinated very short-lived substances over the recent past – Part 1: Stratospheric chlorine budget and the role of transport' by Bednarz et al. (2022), which has been accepted for publication in Atmospheric Chemistry and Physics.</p> <p> </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>
Supplementary data to "Radiative forcing and equivalent effective chlorine due to hydrochlorofluorocarbons peaked in 2021"
<p><span>README for Supplementary data to “</span><span>Radiative forcing and equivalent effective chlorine due to hydrochlorofluorocarbons peaked in 2021”</span></p> <p> </p> <p><span>This repository contains 4 folders:</span></p> <p><span>1) agage: contains the inputs to the 12-box model and the derived monthly and annual mole fractions (global and semi-hemispheric) using measurements from the AGAGE network.</span></p> <p><span>2) noaa: contains the inputs to the 12-box model and the derived monthly and annual mole fractions (global and semi-hemispheric) using measurements from the NOAA network.</span></p> <p><span>3) vollmer: contains the inputs to the 12-box model and the derived monthly and annual mole fractions (global and semi-hemispheric) using measurements from the measurements published in Vollmer et al. (2021).</span></p> <p><span>4) Projections: contains a csv file with the merged mole fractions (i.e., mean) from the various networks and the projected quantities.</span></p> <p> </p> <p><span>The 12-box model and the method used to quantify global mean mole fractions are available via GitHub (https://github.com/mrghg/py12box (last accessed 5 March 2024) and https://github.com/mrghg/py12box_invert (last accessed 5 March 2024)) and Zenodo (https://doi.org/10.5281/zenodo.6857447 and https://doi.org/10.5281/zenodo.6857794).</span></p> <p> </p> <p><span>AGAGE data are also available at http://agage.mit.edu/data/agage-data (last accessed 5 March 2024) and https://data.ess-dive.lbl.gov/ (current dataset <a href="https://doi.org/10.15485/1998580"><span>https://doi.org/10.15485/1998580</span></a>) and newer data can be made available upon request. The most recent NOAA atmospheric observations are available at https://gml.noaa.gov/aftp/data/hats/hcfcs/ (last accessed 5 March 2023). </span></p> <p> </p> <p><span>References:</span></p> <p><span>Vollmer, M. K. et al. Unexpected nascent atmospheric emissions of three ozone-depleting hydrochlorofluorocarbons. Proc Natl Acad Sci USA 118, e2010914118 (2021).</span></p>
Chlorine
<p>This dataset was originally defined in a PhD thesis by Lei Li (Carnegie Mellon University). It was produced by EPANET that models the hydraulic and water quality behavior of water distribution piping systems. EPANET can track, in a given water network, the water level and pressure in each tank, the water flow in the pipes and the concentration of a chemical species (Chlorine in this case) throughout the network within a simulated duration. The data set consists of 166 nodes (pipe junctions) and measurement of the Chlorine concentration level at all these nodes during 15 days (one measurement for every 5 minutes, a total of 4310 time ticks).</p> <p>This is a modified and preprocessed version of the dataset saved in numpy format. The original dataset was obtained from <a href="https://www.timeseriesclassification.com/description.php?Dataset=ChlorineConcentration">here</a>.</p> <p>The dataset consists of univariate time series associated with a class label. It can be loaded as follows:</p> <pre><code>loaded_data = np.load("Chlorine.npz") Xtr = loaded_data['Xtr'] # Training data of shape (467, 166) Ytr = loaded_data['Ytr'] # Training labels of shape (467, 1) Xte = loaded_data['Xte'] # Test data of shape (3840, 166) Yte = loaded_data['Yte'] # Test labels of shape (3840, 1)</code></pre>
Evaluating the Role of Biochar in Altering Chlorinated Phenol Behavior in Alluvial Soil Systems
<div> <div> <div> <div> <div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <div> <p>Row and modelled data were obtained for four types of chlorinated phenols during transport in sandy alluvial soil and biochar-enriched soil. Raw data are provided for the characterization of sandy alluvial soil used in this study. The data are used for the preparation of a manuscript titled <em>Evaluating the Role of Biochar in Altering Chlorinated Phenol Behavior in Alluvial Soil Systems</em>.</p> </div> </div> </div> </div> </div> </div>
Iron Nitride Nanoparticles for Rapid Dechlorination of Mixed Chlorinated Ethene Contamination: DFT Calculations
<p>This dataset contains input and output files of density functional theory calculations on which the computational part of the peer-reviewed article "Iron nitride nanoparticles for rapid dechlorination of mixed chlorinated ethene contamination" by M. Brumovský et al., doi 10.1016/j.jhazmat.2022.129988, is based. Please cite this article when using the dataset.</p> <p>The dataset includes:<br> * Structures and energies of adsorbed cis-DCE and PCE molecules on the Fe(110), Fe4N(001), and FeS(001) surfaces in the folder "Adsorption_calculations", including structures and energies of adsorbed TCE on the FeS(001) surface<br> * cis-DCE and PCE homolytic bond dissociation energies calculated using VASP and TURBOMOLE in the folder "BDE_calculations"<br> * Relaxed structures of dechlorinated intermediates on the Fe(110), Fe4N(001), and FeS(001) surfaces in the folder "Intermediates"<br> * Transition state calculations of chloroethene dechlorination reactions, including frequency calculations of transitions states, in the folder "NEB_calculations"<br> * Energies of reactants, products, and transitions states calculated with the inclusion of the solvent effect in the folder "VASPsol_calculations"</p> <p>The final geometries and energies calculated using VASP are reported in the CONTCAR and OUTCAR files, respectively. Note that the POTCAR files are not allowed to be made publicly accessible. However, their description is given in the OUTCAR files. Please consult VASP/TURBOMOLE manual for more information regarding input and output files.</p> <p>The fully relaxed unit cells of Fe, Fe4N, and FeS, as well as adsorption calculations of TCE, and transition state calculations of TCE chemisorption and its first dechlorination step on the Fe4N(001) surface are accessible in a previously published dataset, doi 10.5281/zenodo.6338412.</p> <p>Funding: This work was supported by the Austrian Science Fund (FWF) project M 2892-N. The Vienna Scientific Cluster (Project No. 70544) is gratefully acknowledged for providing computational resources.</p> <p>Terms of use: These data are provided "as is", without any warranty. The data are provided under the Creative Commons Attribution 4.0 International license.</p>
Chlorine-Promoted Copper Catalysts for CO2 Electroreduction into Highly Reduced Products
<p>Datasets supporting the publication 'Chlorine-Promoted Copper Catalysts for CO<sub>2</sub> Electroreduction into Highly Reduced Products': catalyst evaluation data (Excel), XRD (2 column CSV), XPS (Excel), SEM images (TIFF)</p>
Data for Widespread detection of chlorine oxyacids in the Arctic atmosphere: Villum Research Station and Ny-Ålesund observations
<p>The data includes:</p> <p>1) Data for the time series of HClO3 and HClO4 together with relevant data from the Villum Research Station observations.</p> <p>2) Data for the time series of HClO3 from Ny-Ålesund observation.</p> <p>3) Data of the estimated cross-section and photolysis rate of HClO3 and HClO4.</p> <p>Data are also available from the corresponding authors upon request. </p>
Data for: Selective elimination of enterovirus genotypes by activated sludge and chlorination
<p>Raw data underlying the journal article "Selective elimination of enterovirus genotypes by activated sludge and chlorination" by Larivé et al., <em>Environmental Science: Water Research and Technology</em>, 2023 (doi: 10.1039/d3ew00050h)</p> <p>One CSV file for each of Figures 2-6 of the main manuscript $</p> <p>One CSV file for each of Figures S5, S6 and S7 of the Supplementary information. The data for Figures S2, S3 and S4 are summarized in a single CSV file.</p>
Raw output data for "Covalency in actinide(IV) hexachlorides in relation to the chlorine K-edge X-ray absorption structure", DOI: 10.1039/D1SC06454A
<p>This repository contains raw output files related to the following article:</p> <p>Authors: Dumitru-Claudiu Sergentu and Jochen Autschbach<br> Title: Covalency in Actinide(IV) Hexachlorides in Relation to Chlorine K-Edge X-ray Absorption Structure<br> DOI: https://doi.org/10.1039/D1SC06454A</p> <p>Each archive: 1) ThCl6.rar 2) UCl6.rar 3) NpCl6.rar and 4) PuCl6.rar<br> contains output data produced by ADF (raw DFT outputs associated with the article, the ADF program can be found at: https://www.scm.com/product/adf/) and OpenMolcas (raw RASSCF and RASSI outputs associated with the article, the OpenMolcas program can be found at: https://gitlab.com/Molcas/OpenMolcas). Each folder in the archives contains 00README.txt files describing its content(s).</p> <p> </p> <p> </p>
Data and code for "Contrasting Chlorine Chemistry on Volcanic and Wildfire Aerosols in the Southern Mid-Latitude Lower Stratosphere"
<p>Data and code for the paper entitled "Contrasting Chlorine Chemistry on Volcanic and Wildfire Aerosols in the Southern Mid-Latitude Lower Stratosphere"</p>
Model outputs associated with "Comprehensive multiphase chlorine chemistry in the box model CAABA/MECCA: Implications to atmospheric oxidative capacity"
<p>Model outputs associated with “Comprehensive multiphase chlorine chemistry in the box model CAABA/MECCA: Implications to atmospheric oxidative capacity"</p>
A High-Level Quantum Chemical Study of the Thermodynamics Associated with Chlorine Transfer between N-Chlorinated Nucleobases
<p>Geometries of the isomers of the N-Chlorinated nucleobases (adenine, guanine and thymine) as well as the lowest energy structures of the DNA bases (adenine, cytosine, guanine and thymine) obtained at the B3LYP/6-31G(2df,p) level of theory (in Cartesian Coordinates).</p> <p> </p> <p><strong>ABSTRACT: </strong>The relative free energies of the isomers formed upon <em>N</em>-chlorination of each nitrogen atom within the DNA nucleobases (adenine, guanine, and thymine) have been obtained using the high-level G4(MP2) composite ab initio method (the free energies of the <em>N</em>-chlorinated isomers of cytosine have been reported at the same level of theory previously). Having identified the lowest energy <em>N</em>-chlorinated derivatives for each nucleobase, we have computed the free energies associated with chlorine transfer from <em>N</em>-chlorinated nucleobases to other unsubstituted bases. Our results provide quantitative support pertaining to the results of previous experimental studies, which demonstrated that rapid chlorine transfer occurs from an <em>N</em>-chlorothymidine to cytidine or adenosine. The results of our calculations in the gas-phase reveal that chlorine transfer from <em>N</em>-chlorothymine to either cytosine, adenine, or guanine proceed via exergonic processes with D<em>G</em><sup>o</sup> values of ­–50.3 (cytosine), –28.0 (guanine), and –6.7 (adenine) kJ mol<sup>–1</sup>. Additionally, we consider the effect of aqueous solvation by augmenting our gas-phase G4(MP2) energies with solvation corrections obtained using the conductor-like polarizable continuum model. In an aqueous solution, we obtain the following G4(MP2) free energies associated with chlorine transfer from <em>N</em>-chlorothymine to the three other nucleobases: –58.4 (cytosine), –26.4 (adenine), and –18.7 (guanine) kJ mol<sup>–1</sup>. Therefore, our calculations, whether in the gas phase or in an aqueous solution, clearly indicate that chlorine transfer from any of the <em>N</em>-chlorinated nucleobases to cytosine provides a thermodynamic sink for the active chlorine. This thermodynamic preference for chlorine transfer to cytidine may be particularly deleterious since previous experimental studies have shown that nitrogen-centered radical formation (via N–Cl bond homolysis) is more easily achieved in <em>N</em>-chlorinated cytidine than in other <em>N</em>-chlorinated nucleosides.</p>
Clean Trial - Chlorination to Reduce Enteric and Antibiotic Resistant Infections in Neonates
ClinicalTrials.gov study NCT06824350. IPD Sharing: UNDECIDED. Countries: 2. Publications: 2.
Effect of a Mouthwash Containing Chlorhexidine and Chlorine Dioxide on Halitosis
ClinicalTrials.gov study NCT07265102. IPD Sharing: YES. Countries: 1. Publications: 2.
Chloramine chemistry as a missing link in atmospheric chlorine cycling
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Annotated Behaviour and Observability Dataset (ABODe)
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