Quantum simulations of radiation damage in a molecular polyethylene analog

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{
  "updated": "2024-10-11T16:06:21.642137+00:00", 
  "metadata": {
    "_oai": {
      "id": "oai:materialscloud.org:2391"
    }, 
    "version": 1, 
    "is_last": true, 
    "_files": [
      {
        "size": 3499904, 
        "checksum": "md5:80f5ee41a4468bff94da8722ff2d348a", 
        "key": "analysis_data.tar.gz", 
        "description": "graph theory and analysis scripts."
      }, 
      {
        "size": 180573348, 
        "checksum": "md5:a7a9363e450d11926883e1cfb1425f5d", 
        "key": "exciation-data.tar.gz", 
        "description": "DFTB+ excitation setup procedure for various eV excitation. Can be rerun from a restart point of the dftb_pin.hsd."
      }, 
      {
        "size": 994, 
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        "key": "README.md", 
        "description": "Programs that will be needed."
      }
    ], 
    "keywords": [
      "DFTB+", 
      "graph theory", 
      "molecular dynamics simulation", 
      "isomorphic analysis"
    ], 
    "description": "An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. We performed ensembles of quantum simulations of radiation damage in a polyethylene analog using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and we compute occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out-gassing products. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out-gassing products, though these correlations decrease with increasing atom recoil energy. Our results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. The data set contains how DFTB+ simulations were setup and running isomorphic analysis and graphs to obtain chemical structures.", 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemical Engineering, University of California, Davis, Davis, CA 95616, USA"
        ], 
        "givennames": "Nathaniel", 
        "email": "nathanieltroup1@gmail.com", 
        "familyname": "Troup"
      }, 
      {
        "affiliations": [
          "Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550 USA"
        ], 
        "givennames": "Matthew P", 
        "familyname": "Kroonblawd"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of California, Davis, Davis, CA 95616, USA"
        ], 
        "givennames": "Davide", 
        "email": "ddonadio@ucdavis.edu", 
        "familyname": "Donadio"
      }, 
      {
        "affiliations": [
          "Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA, 94550 USA", 
          "Department of Chemical Engineering, University of California, Davis, Davis, CA 95616, USA"
        ], 
        "givennames": "Nir", 
        "email": "goldman14@llnl.gov", 
        "familyname": "Goldman"
      }
    ], 
    "edited_by": 1521, 
    "owner": 1521, 
    "doi": "10.24435/materialscloud:es-25", 
    "title": "Quantum simulations of radiation damage in a molecular polyethylene analog", 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.156", 
    "id": "2391", 
    "conceptrecid": "2390", 
    "status": "published", 
    "publication_date": "Oct 11, 2024, 15:06:12", 
    "license_addendum": null, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "in review.", 
        "citation": "N. Troup, D. Donadio, and N. Goldman, ``Quantifying Radiation Damage in Polyethylene Analogs'', Wiley Macromolecular Rapid Communications, special issue,"
      }
    ]
  }, 
  "id": "2391", 
  "revision": 5, 
  "created": "2024-10-09T00:46:45.088609+00:00"
}