Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks


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{
  "id": "163", 
  "metadata": {
    "title": "Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks", 
    "doi": "10.24435/materialscloud:2019.0034/v2", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "MARVEL", 
      "covalent-organic-framework", 
      "Reproducibility", 
      "AiiDA", 
      "Workflows"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
        ], 
        "familyname": "Ongari", 
        "email": "daniele.ongari@epfl.ch", 
        "givennames": "Daniele"
      }, 
      {
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland and Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland"
        ], 
        "familyname": "Yakutovich", 
        "givennames": "Aliaksandr V."
      }, 
      {
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland and Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Valais, Switzerland"
        ], 
        "familyname": "Talirz", 
        "givennames": "Leopold"
      }, 
      {
        "affiliations": [
          "Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
        ], 
        "familyname": "Smit", 
        "givennames": "Berend"
      }
    ], 
    "_files": [
      {
        "description": "CIF files with DFT-optimized coordinates/unit cell and atomic DDEC charges. ", 
        "checksum": "md5:7480cf066681ac761da4ca7749186580", 
        "size": 497090, 
        "key": "cifs_cellopt_Dec19.zip"
      }, 
      {
        "description": "AiiDA provenance graph exported using aiida-core 1.0.0", 
        "checksum": "md5:926267e470070fee94dd97a7df5392d1", 
        "size": 1236668122, 
        "key": "cofs_export_Dec19.aiida"
      }
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acscentsci.9b00619", 
        "citation": "D.Ongari, A. V. Yakutovich, L. Talirz, B. Smit, ACS Central Science 5, 1663-1675 (2019)", 
        "comment": "Paper in which the method is described.", 
        "url": ""
      }, 
      {
        "type": "Software", 
        "doi": "", 
        "citation": "aiida-lsmo", 
        "comment": "AiiDA work chains used in this work, compatible with aiida-core >= 1.0.0", 
        "url": "https://github.com/lsmo-epfl/aiida-lsmo"
      }
    ], 
    "conceptrecid": "161", 
    "version": 2, 
    "edited_by": 98, 
    "id": "163", 
    "owner": 69, 
    "mcid": "2019.0034/v2", 
    "is_last": false, 
    "status": "published", 
    "description": "We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal\u2019s postcombustion flue gases. This workflow is applied to a database of 324 covalent\u2212organic frameworks (COFs) reported in the literature, to characterize their CO2 adsorption properties using the following steps: \r\n(1) optimization of the crystal structure (atomic positions and unit cell) using density functional theory, \r\n(2) fitting atomic point charges based on the electron density, \r\n(3) characterizing the pore geometry of the structures before and after optimization, \r\n(4) computing carbon dioxide and nitrogen isotherms using grand canonical Monte Carlo simulations with an empirical interaction potential, and finally, \r\n(5) assessing the CO2 parasitic energy via process modeling. \r\n\r\nThe full workflow has been encoded in the Automated Interactive Infrastructure and Database for Computational Science (AiiDA). Both the workflow and the automatically generated provenance graph of our calculations are made available on the Materials Cloud, allowing peers to inspect every input parameter and result along the workflow, download structures and files at intermediate stages, and start their research right from where this work has left off. In particular, our set of CURATED (Clean, Uniform, and Refined with Automatic Tracking from Experimental Database) COFs, having optimized geometry and high-quality DFT-derived point charges, are available for further investigations of gas adsorption properties. We plan to update the database as new COFs are being reported.\r\n\r\n*** UPDATE December 2019 ***\r\n - Database extended to  include 417 COFs (from paper published until the 1st September 2019)\r\n- Migration to AiiDA-v1.0.0\r\n- Using the publicly available plugin aiida-lsmo", 
    "license_addendum": "", 
    "_oai": {
      "id": "oai:materialscloud.org:163"
    }, 
    "publication_date": "Dec 02, 2019, 00:00:00"
  }, 
  "revision": 2, 
  "updated": "2019-12-02T00:00:00+00:00", 
  "created": "2020-05-12T13:52:58.629786+00:00"
}