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3 results for “Adsorption isotherm”
CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials
<p><strong>Overview</strong></p><p>The files in this repository compose the <strong>C</strong>harge-dependent, <strong>R</strong>eproducible, <strong>A</strong>ccessible, <strong>F</strong>orcefield-dependent, and <strong>T</strong>emperature-dependent <strong>E</strong>xploratory <strong>D</strong>atabase (<strong>CRAFTED</strong>) of adsorption isotherms. This dataset contains the simulation of CO2 and N2 adsorption isotherms on 690 metal-organic frameworks taken from the CoRE-MOF-2014 database and 667 covalent organic frameworks taken from the CURATED-COFs database. The simulations were performed with two force fields (UFF and DREIDING), six partial charge schemes (no charges, Qeq, EQeq, DDEC, MPNN, and PACMOF), and three temperatures (273, 298, 323 K).</p><p><strong>Contents</strong></p><ul><li>CIF_FILES/ contains 6 folders (NEUTRAL, DDEC, EQeq, Qeq, MPNN, and PACMOF), each one with 1357 CIF files;</li><li>FORCEFIELDS/ contains 2 folders (UFF and DREIDING) with the definition of the forcefields;</li><li>INPUT_FILES/ contains 97,704 input files for the GCMC simulations;</li><li>ISOTHERM_FILES/ contains 97,704 adsorption isotherms resulting from the GCMC simulation;</li><li>ENTHALPY_FILES/ contains 97,704 enthalpies of adsorption from the isotherms;</li><li>RAC_DBSCAN/ contains the RAC and geometrical descriptors to perform the t-NSE + DBSCAN analysis;</li></ul><p><strong>Licenses</strong></p><p>The 690 MOF-related CIF files in the DDEC folder were downloaded from <a href="https://doi.org/10.5281/zenodo.3986573">CoRE-MOF-2014</a> and are licensed under the terms of the Creative Commons Attribution 4.0 International license (<a href="https://creativecommons.org/licenses/by/4.0/legalcode">CC-BY-4.0</a>). The 667 COF-related CIF files in the NEUTRAL folder were downloaded from <a href="https://github.com/danieleongari/CURATED-COFs">CURATED-COFs</a> and are licensed under the terms of the MIT license (<a href="https://github.com/danieleongari/CURATED-COFs/blob/master/LICENSE">MIT</a>).</p><blockquote><p>Dalar Nazarian, Jeffrey S. Camp, & David S. Sholl. (2016). Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2014 DDEC Database [Data set]. Zenodo. <a href="https://doi.org/10.5281/zenodo.3986573">https://doi.org/10.5281/zenodo.3986573</a></p><p>Ongari, Daniele, et al. "Building a consistent and reproducible database for adsorption evaluation in covalent–organic frameworks." ACS Central Science 5.10 (2019): 1663-1675. <a href="https://doi.org/10.1021/acscentsci.9b00619">https://doi.org/10.1021/acscentsci.9b00619</a></p><p>Ongari, Daniele, Leopold Talirz, and Berend Smit. "Too many materials and too many applications: An experimental problem waiting for a computational solution." ACS Central Science 6.11 (2020): 1890-1900. <a href="https://doi.org/10.1021/acscentsci.0c00988">https://doi.org/10.1021/acscentsci.0c00988</a></p></blockquote><p>The CO2.def and N2.def forcefield files were downloaded from <a href="https://github.com/iRASPA/RASPA2/tree/master/molecules/ExampleDefinitions">RASPA</a> and are licensed under the terms of the <a href="https://github.com/iRASPA/RASPA2/blob/master/COPYING">MIT</a> license.</p><blockquote><p>Dubbeldam, David, et al. "RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials." Molecular Simulation 42.2 (2016): 81-101. <a href="https://doi.org/10.1080/08927022.2015.1010082">https://doi.org/10.1080/08927022.2015.1010082</a></p></blockquote><p>The remaining MOF-related CIF files in the PACMOF, MPNN, Qeq, EQeq and NEUTRAL folders were derived from those in the DDEC folder and are licensed under the terms of the Creative Commons Attribution 4.0 International license (<a href="https://creativecommons.org/licenses/by/4.0/legalcode">CC-BY-4.0</a>) from the CoRE-MOF-2014 subset. The remaining COF-related CIF files in the PACMOF, MPNN, Qeq, EQeq and DDEC folders were derived from those in the NEUTRAL folder and are licensed under the terms of the MIT license (<a href="https://github.com/danieleongari/CURATED-COFs/blob/master/LICENSE">MIT</a>) from the CURATED-COFs subset.</p><p>All remaining files were created by us, and are licensed under the terms of the <a href="https://cdla.dev/sharing-1-0/">CDLA-Sharing-1.0</a> license.</p><p><strong>Software requirements</strong></p><p>In order to create a Python environment capable of running the Jupyter notebooks, please install <a href="https://docs.conda.io/en/latest/miniconda.html">conda</a> and execute</p><p>conda env create --file environment.yml</p><p><strong>Usage instructions</strong></p><p>Execute the command below to run JupyterLab in the appropriate Python environment.</p><p>conda run --name crafted jupyter-lab</p><p> </p>
Materials characterization and adsorption isotherm data
<p><span>Nano-zirconia (ZO) was synthesized using a microwave assisted one pot precipitation route. Two biopolymers, chitosan (CTS) and carboxymethyl cellulose (CMC), were then combined with zirconia at different w/w ratios in order to identify the system with the most improved sorption properties towards Pb(II), Cd(II), As(V) and F<sup>-</sup>. The formulation with 30% w/w chitosan (ZO-CTS) was found to give enhanced uptake of F<sup>-</sup> and As(V). Improved sorption properties could not be observed for Pb(II) and Cd(II) in any of the ZO-polymer blends, with ZO being the most potent sorbent here. ZO and the lead system ZO-CTS were characterized in detail using Fourier transform infra-red spectroscopy, scanning electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy (XPS). These confirmed the formation of a composite system comprising nanoparticles with 50 nm in size in which ZO was present in the amorphous form. Interactions between Zr and the amide and hydroxide groups of chitosan were suggested from XPS. Batch adsorption studies were carried out and equilibrium adsorption data were fitted to a series of isotherm models. It was observed that the combination of ZO with CTS improved the F<sup>-</sup> and As(V) adsorption capacity most notably at pH 5.2. Fluoride adsorption by ZO-CTS followed the Freundlich isotherm model, with an adsorption capacity of 120 mg/g. Adsorption of As(V) by ZO-CTS could be fitted with both the Langmuir and Freundlich isotherm models, and was found to have a capacity of 14.8 mg/g. Gravity filtration studies were also carried out at two different pH levels to test the feasibility of ZO-CTS in real-world applications. These indicated that the sorbent could be used to filter a significant volume of water and ensure that pollutant levels remained below acceptable values.</span></p>
Materials characterization and adsorption isotherm data
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