In silico design of three-dimensional porous covalent organic frameworks via known synthesis routes and commercially available species

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "In silico design of three-dimensional porous covalent organic frameworks via known synthesis routes and commercially available species", 
    "keywords": [
      "3D", 
      "three-dimensional", 
      "database", 
      "covalent organic frameworks", 
      "COFs", 
      "high-throughput", 
      "nanoporous", 
      "methane storage", 
      "deliverable capacities", 
      "DC", 
      "grand canonical Monte Carlo", 
      "GCMC"
    ], 
    "description": "Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metal\u2013organic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). Like other advanced porous materials, COFs can potentially be designed to meet the needs of a variety of applications, from energy, to security, to human health. In this work, we construct in silico a database of hypothetical three-dimensional, crystalline COFs. In constructing this library we generate novel COFs using only established synthetic routes, previously utilized tetrahedral building units, and commercially available bridging \u201clinker\u201d molecules. This ensures that there are no known chemical barriers to synthesizing all materials in our database. We relaxed all materials in our database through semiempirical electronic structure calculations. In addition, for those structures that allow interpenetration, we designed interpenetrated versions of the basic structure. Then, we characterized the porosity of each of these structures. The final set of 4147 structures (based on 620 unique noninterpenetrated structures) and their computed properties are publicly available and can be screened to identify promising materials for a wide variety of applications. Here, we assess the suitability of our COFs for vehicular methane storage by performing molecular simulations to predict the equilibrium methane uptake.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://pubs.acs.org/doi/10.1021/jp507152j", 
        "type": "Journal reference", 
        "citation": "Martin, R. L.; Simon, C. M.; Medasani, B.; Britt, D. K.; Smit, B.; Haranczyk, M.; J. Phys. Chem. C, 2014, 118 (41), 23790-23802", 
        "comment": "", 
        "doi": "10.1021/jp507152j"
      }
    ], 
    "doi": "10.24435/materialscloud:2018.0006/v1", 
    "conceptrecid": "35", 
    "publication_date": "May 15, 2018, 00:00:00", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:36"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA"
        ], 
        "familyname": "Martin", 
        "givennames": "Richard L."
      }, 
      {
        "affiliations": [
          "Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720, USA"
        ], 
        "familyname": "Simon", 
        "givennames": "Cory M."
      }, 
      {
        "affiliations": [
          "Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA"
        ], 
        "familyname": "Medasani", 
        "givennames": "Bharat"
      }, 
      {
        "affiliations": [
          "Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA"
        ], 
        "familyname": "Britt", 
        "givennames": "David K."
      }, 
      {
        "affiliations": [
          "Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720, USA", 
          "Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Laussane, Switzerland"
        ], 
        "email": "Berend-Smit@berkeley.edu", 
        "familyname": "Smit", 
        "givennames": "Berend"
      }, 
      {
        "affiliations": [
          "Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA"
        ], 
        "email": "mharanczyk@lbl.gov", 
        "familyname": "Haranczyk", 
        "givennames": "Maciej"
      }
    ], 
    "owner": 29, 
    "license_addendum": null, 
    "mcid": "2018.0006/v1", 
    "_files": [
      {
        "size": 1780, 
        "checksum": "md5:d2dfbbd4f6dfffe80c53337f7ad00fe1", 
        "description": "COFs based on the DIA topology", 
        "key": "extDIAstructures.tar.gz"
      }
    ], 
    "id": "36", 
    "status": "published"
  }, 
  "revision": 1, 
  "updated": "2018-05-15T00:00:00+00:00", 
  "created": "2020-05-12T13:52:15.557537+00:00", 
  "id": "36"
}