In silico discovery of covalent organic frameworks for carbon capture


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{
  "id": "347", 
  "updated": "2021-01-14T11:20:48.685372+00:00", 
  "metadata": {
    "description": "We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using parasitic energy as a metric. In order to compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charge equilibration method and derive accurate framework partial charges. Nearly 400 COFs are identified with parasitic energy lower than that of an amine scrubbing process using monoethanolamine; over 70 are better performers than the best experimental COFs; and several perform similarly to Mg-MOF-74. We analyze the effect of pore topology on carbon capture performance in order to guide development of improved carbon capture materials.", 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemistry, University of California, Berkeley, California, 94720, United States"
        ], 
        "givennames": "Kathryn S.", 
        "familyname": "Deeg"
      }, 
      {
        "affiliations": [
          "Instituto de F\u00edsica, Universidade Federal de Uberl\u00e2ndia, Uberl\u00e2ndia-MG 38408-100, Brasil"
        ], 
        "givennames": "Daiane Damasceno", 
        "familyname": "Borges"
      }, 
      {
        "email": "daniele.ongari@epfl.ch", 
        "givennames": "Daniele", 
        "affiliations": [
          "Laboratory of Molecular Simulation (LSMO), Institut des sciences et ing\u00e9nierie chimiques (ISIC), Ecole polytechnique f\u00e9d\u00e9rale de Lausanne (EPFL) Valais, Rue de l\u2019Industrie 17, 1951, Sion, Switzerland"
        ], 
        "familyname": "Ongari"
      }, 
      {
        "affiliations": [
          "Adsorption and Advanced Materials Laboratory (AAML), Department of Chemical Engineering Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK"
        ], 
        "givennames": "Nakul", 
        "familyname": "Rampal"
      }, 
      {
        "affiliations": [
          "Laboratory of Molecular Simulation (LSMO), Institut des sciences et ing\u00e9nierie chimiques (ISIC), Ecole polytechnique f\u00e9d\u00e9rale de Lausanne (EPFL) Valais, Rue de l\u2019Industrie 17, 1951, Sion, Switzerland"
        ], 
        "givennames": "Leopold", 
        "familyname": "Talirz"
      }, 
      {
        "affiliations": [
          "Laboratory of Molecular Simulation (LSMO), Institut des sciences et ing\u00e9nierie chimiques (ISIC), Ecole polytechnique f\u00e9d\u00e9rale de Lausanne (EPFL) Valais, Rue de l\u2019Industrie 17, 1951, Sion, Switzerland"
        ], 
        "givennames": "Aliaksandr V.", 
        "familyname": "Yakutovich"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of California, Berkeley, California, 94720, United States"
        ], 
        "givennames": "Johanna M.", 
        "familyname": "Huck"
      }, 
      {
        "affiliations": [
          "Laboratory of Molecular Simulation (LSMO), Institut des sciences et ing\u00e9nierie chimiques (ISIC), Ecole polytechnique f\u00e9d\u00e9rale de Lausanne (EPFL) Valais, Rue de l\u2019Industrie 17, 1951, Sion, Switzerland"
        ], 
        "givennames": "Berend", 
        "familyname": "Smit"
      }
    ], 
    "title": "In silico discovery of covalent organic frameworks for carbon capture", 
    "license_addendum": "", 
    "mcid": "2020.0029/v1", 
    "id": "347", 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:347"
    }, 
    "publication_date": "Mar 24, 2020, 00:00:00", 
    "edited_by": 29, 
    "status": "published", 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "key": "properties_COFs.csv", 
        "size": 6524776, 
        "description": "Basic Properties of all COFs studied (includes all COFs in Figure 1 of the paper )", 
        "checksum": "md5:dff07dc03c138200b4e88c0e085af2ce"
      }, 
      {
        "key": "properties_COFs_subset.csv", 
        "size": 107947, 
        "description": "Properties from molecular simulations for a subset of COFs (includes all COFs in Figure 3 of the paper)", 
        "checksum": "md5:f5ce89d2a6105ce723352f352d645db4"
      }, 
      {
        "key": "export_hcofs_co2.aiida", 
        "size": 7411000349, 
        "description": "AiiDA v1.0.1 export file", 
        "checksum": "md5:31a46b296a826080fc2c56e439bc0665"
      }
    ], 
    "owner": 29, 
    "keywords": [
      "computational screening", 
      "MARVEL/DD4", 
      "gas adsorption", 
      "covalent organic frameworks", 
      "cofs", 
      "ERC"
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "url": "https://pubs.acs.org/doi/10.1021/acsami.0c01659", 
        "doi": "10.1021/acsami.0c01659", 
        "citation": "Kathryn S. Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, and Berend Smit, ACS Appl. Mater. Interfaces 12, 21559\u201368 (2020).", 
        "comment": "Paper where the method is described"
      }
    ], 
    "conceptrecid": "346", 
    "doi": "10.24435/materialscloud:2020.0029/v1"
  }, 
  "revision": 2, 
  "created": "2020-05-12T13:53:49.888555+00:00"
}