Naphthalene crystal shape prediction from molecular dynamics simulations

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{
  "revision": 6, 
  "id": "475", 
  "created": "2020-07-29T19:08:43.204527+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:an-gg", 
    "status": "published", 
    "title": "Naphthalene crystal shape prediction from molecular dynamics simulations", 
    "mcid": "2020.85", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Setup for simulation of naphthalene face {00-1} growth from ethanol solution at concentration of c = 1.5 nm^{-1}.", 
        "key": "naphthalene_growth.zip", 
        "size": 1057708, 
        "checksum": "md5:2f45324aa7f59780bd666d9f1029f162"
      }
    ], 
    "owner": 167, 
    "_oai": {
      "id": "oai:materialscloud.org:475"
    }, 
    "keywords": [
      "crystal growth", 
      "naphthalene", 
      "molecular dynamics", 
      "enhanced sampling", 
      "molecular crystals", 
      "constant chemical potential", 
      "MARVEL/DD1", 
      "SNSF", 
      "ERC"
    ], 
    "conceptrecid": "474", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1039/c9ce00380k", 
        "url": "https://doi.org/10.1039/C9CE00380K", 
        "comment": "Paper in which the crystal growth setup is described.", 
        "citation": "Z. Bjelobrk, P. M. Piaggi, T. Weber, T. Karmakar, M. Mazzotti, M. Parrinello, CrystEngComm 21, 3280\u20133288 (2019)"
      }
    ], 
    "publication_date": "Jul 30, 2020, 21:50:30", 
    "license": "GNU General Public License v3.0 only", 
    "id": "475", 
    "description": "We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J. Chem. Phys., 2015, 142, 144113]. To bring the crystal growth within the timescale of a molecular dynamics simulation we applied well-tempered Metadynamics with a spatially constrained collective variable, which focuses the sampling on the growing layer. We estimated that the resulting steady state crystal shape corresponds to a rhombic prism, which is in line with experiments. Further, we observed that at the investigated supersaturations, the {00-1} face grows in a two step two dimensional nucleation mechanism while the considerably faster growing faces {1-10} and {20-1} grow new layers with a one step two dimensional nucleation mechanism.", 
    "version": 1, 
    "contributors": [
      {
        "email": "zoranb@ethz.ch", 
        "affiliations": [
          "Institute of Process Engineering, ETH Z\u00fcrich, CH-8092, Switzerland"
        ], 
        "familyname": "Bjelobrk", 
        "givennames": "Zoran"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Piaggi", 
        "givennames": "Pablo M."
      }, 
      {
        "affiliations": [
          "Institute of Process Engineering, ETH Z\u00fcrich, CH-8092, Switzerland"
        ], 
        "familyname": "Weber", 
        "givennames": "Thilo"
      }, 
      {
        "affiliations": [
          "Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera italiana, via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland", 
          "Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, c/o USI Campus, via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland"
        ], 
        "familyname": "Karmakar", 
        "givennames": "Tarak"
      }, 
      {
        "affiliations": [
          "Institute of Process Engineering, ETH Z\u00fcrich, CH-8092, Switzerland"
        ], 
        "familyname": "Mazzotti", 
        "givennames": "Marco"
      }, 
      {
        "affiliations": [
          "Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera italiana, via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland", 
          "Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, c/o USI Campus, via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland"
        ], 
        "familyname": "Parrinello", 
        "givennames": "Michele"
      }
    ], 
    "edited_by": 100
  }, 
  "updated": "2020-07-30T19:50:30.951091+00:00"
}