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7 results for “organic crystal”
In-situ grazing-incidence X-ray diffraction data of the crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3) via employing an isopropanol antisolvent. Raw Data
<p>The dataset contains 400 diffraction images from a 40 second in-situ grazing-incidence wide-angle X-ray scattering measurement of the crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3) on a glass substrate. The crystallization is initiated via employing an isopropanol antisolvent during the spin-coating of the perovskite precursor solution. 40 µL of MAPbBr3 solution (4:1 DMF/DMSO solvent mixture) was applied on plasma-cleaned glass substrate in a chamber with kapton windows. The two-phase spin-coating regime included 10 seconds at 1000 rpm followed by 30 seconds at 2000 rpm, 200 µL of antisolvent was dispensed at t = 30 s.</p> <p> </p> <p> </p> <p>The data was acquired at the P08 Beamline at PETRA III (DESY Hamburg). Acquisition parameters:</p> <p> </p> <ul> <li> <p>X-ray wavelength: 0.6888 nm</p> </li> <li> <p>Sample detector distance: 809 mm</p> </li> <li> <p>Incidence angle: 0.5 deg.</p> </li> <li> <p>Detector model: XRD 1621 CN3 EHS</p> </li> <li> <p>Acquisition rate : 10 frames per second (10 Hz)</p> </li> <li> <p>Direct beam position (pixels): 545, 222</p> </li> </ul>
Crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3), GIXD analysis results: diffraction features and crystal structure
<p>Analysis result of an <em>in-situ</em> measurement of the crystallization process of organic-inorganic methylammonium lead bromide perovskite (MAPbBr3) on a glass substrate.</p> <p>This dataset contains the positions, sizes, and integrated intensities of extracted diffraction peaks with 0.1s time resolution.</p> <p>For crystal structure matching, the provided CIF file (CCDC 1446529) was used.</p>
Temperature-Dependent THz Properties and Emission of Organic Crystal BNA
<p>This dataset is accompanying the paper "Temperature-Dependent THz Properties and Emission of Organic Crystal BNA"</p> <p><strong>General data acquisition:</strong></p> <p>The data was acquired with a modified Menlo Tera K-15 THz-TDS, consisting of a photoconductive emitter/receiver and four off-axis-parabolic mirrors (OAP). The second and third OAP, focusing and collecting the THz, are with a longer focus length to have enough space for the cryostat (Janis ST-100), which is equipped with 3 mm z-cut quartz windows for entry and exit of the THz beam. The delay line offers delays up to 1600 ps but the range was restricted to cut out the reflections from the z-cut quartz windows. Instead of averaging with Menlo’s own software ScanControl, each single trace is read out. 10 000 traces are saved for each unique measurement condition (crystal orientation, temperature) and saved in a single HDF-5 file. HDF-5 is an efficient (binary), cross-platform data format and can be read easily by i.e. Python or Matlab.</p> <p> </p> <p><strong>The structure is as follows:</strong></p> <p><strong>raw_data </strong></p> <p>The folder raw_data contains four folders. The folder “dark” contains a single file since this is independent of crystal orientation and temperature of the cryostat. For this measurement, the THz beam was blocked but all electronics, selected delay range etc. kept the same, to measure the noise-floor of the system.</p> <p>The folder reference was captured with the cryostat incl. windows, vacuum and crystal holder in place. Even though there should be no change in the transfer function by changing the temperature (due to the large aperture of the crystal holder), we still recorded reference traces for each temperature.</p> <p>The folder “BNA_orientation_001” contains the data with the organic crystal BNA in vertical orientation (<001>).</p> <p>The folder “BNA_orientation_100” contains the data with the organic crystal BNA in horizontal orientation (<100>).</p> <p><strong>averaged_corrected_data</strong></p> <p>The folder “averaged_corrected_data” reduces the large amount of raw data due to averaging. The program “Correct@TDS” (developed in the group of Dr. Romain Peretti, Terahertz Photonics Group @ IEMN - CNRS (UMR 8520), publication in preparation), is used to fit specific correction parameters for the delay, dilatation, amplitude noise and periodic sampling. The mean data is saved for each temperature in a text file called “mean.txt”. The other output of “Correct@TDS” is diagnostic information about the correction parameters and about the standard deviation in frequency- and time-domain.</p> <p><strong>extracted_n_alpha</strong></p> <p>The folder “extracted_n_alpha” contains the refractive index, absorption coefficient and more in a single HDF-5 file, extracted by the program phoeniks (<a href="https://github.com/TimVog/phoeniks">https://github.com/TimVog/phoeniks</a>), which is developed in our group. All results for the paper are saved in the internal folder structure of the HDF-5 file (for crystal orientation and temperature).</p> <p>The folder “nelly” shows the extraction of n and alpha done with Nelly [1] (<a href="https://github.com/YaleTHz/nelly">https://github.com/YaleTHz/nelly</a>) for the vertical orientation, which was used for the supplementary document.</p> <p> </p> <p>[1] Nelly: A User-Friendly and Open-Source Implementation of Tree-Based Complex Refractive Index Analysis for Terahertz Spectroscopy</p> <p>Uriel Tayvah, Jacob A. Spies, Jens Neu, and Charles A. Schmuttenmaer</p> <p>Analytical Chemistry 2021 93 (32), 11243-11250</p> <p>DOI: 10.1021/acs.analchem.1c02132</p> <p> </p>
Polymer-assisted modification of metal-organic framework MIL-96 (Al): influence on particle size, crystal morphology and perfluorooctanoic acid (PFOA) removal
<p>Dataset supporting publication.</p> <p><strong>Polymer-assisted modification of metal-organic framework MIL-96 (Al): influence of HPAM concentration on particle size, crystal morphology and removal of harmful environmental pollutant PFOA</strong></p> <p>Chemosphere, <a href="https://doi.org/10.1016/j.chemosphere.2020.128072">https://doi.org/10.1016/j.chemosphere.2020.128072</a></p> <p>Preprint available from ChemRxiv, <a href="https://doi.org/10.26434/chemrxiv.12262010.v2">https://doi.org/10.26434/chemrxiv.12262010.v2</a></p> <p><strong>Abstract</strong></p> <p>A new synthesis method was developed to prepare an aluminum-based metal organic framework (MIL-96) with a larger particle size and different crystal habits. A low cost and water-soluble polymer, hydrolyzed polyacrylamide (HPAM), was added in varying quantities into the synthesis reaction to achieve >200% particle size enlargement with controlled crystal morphology. The modified adsorbent, MIL-96-RHPAM2, was systematically characterized by SEM, XRD, FTIR, BET and TGA-MS. Using activated carbon (AC) as a reference adsorbent, the effectiveness of MIL-96-RHPAM2 for perfluorooctanoic acid (PFOA) removal from water was examined. The study confirms stable morphology of hydrated MIL-96-RHPAM2 particles as well as a superior PFOA adsorption capacity (340 mg/g) despite its lower surface area, relative to standard MIL-96. MIL-96-RHPAM2 suffers from slow adsorption kinetics as the modification significantly blocks pore access. The strong adsorption of PFOA by MIL-96-RHPAM2 was associated with the formation of electrostatic bonds between the anionic carboxylate of PFOA and the amine functionality present in the HPAM backbone. Thus, the strongly held PFOA molecules in the pores of MIL-96-RHPAM2 were not easily desorbed even after eluted with a high ionic strength solvent (500 mM NaCl). Nevertheless, this simple HPAM addition strategy can still chart promising pathways to impart judicious control over adsorbent particle size and crystal shapes while the introduction of amine functionality onto the surface chemistry is simultaneously useful for enhanced PFOA removal from contaminated aqueous systems.</p>
Data for "Water Sorption Controls Extreme Single-Crystal-to-Single Crystal Molecular Reorganization in Hydrogen Bonded Organic Frameworks"
<p>Paper DOI: <a href="https://doi.org/10.1002/chem.202201929">10.1002/chem.202201929</a></p> <p>Previously uploaded in 10.5281/zenodo.8432296 and <a href="https://github.com/andrewtarzia/citable_data" rel="noopener noreferrer">https://github.com/andrewtarzia/citable_data</a></p> <p>Each .out file is generated from zeo_runs_production.py, which includes the output from Zeo++ for the probe radius and sampling value in the file name.</p> <p>zeo_runs.py tests sampling values to check for convergence, those output files are not included here.</p> <p>Each python script includes the list of CIFs to run the analysis on. Only the CIFs shown in the manuscript are included here, as testing was done on a series to see the effect of symmetry, disorder and cell size.</p>
Supporting data for 'Rapid quantification of methane in water with parts-per-billion sensitivity using a metal-organic framework-functionalized quartz crystal resonator'
<p>Supporting data for the preprint 'Rapid quantification of methane in water with parts-per-billion sensitivity using a metal-organic framework-functionalized quartz crystal resonator' published at ChemRxiv (doi://10.26434/chemrxiv-2024-x62zz)</p> <p> </p>
Twinning in Zr-based Metal-organic Framework Crystals
<p>Cif files for three metal-organic framework compounds. </p>
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