A Cannibalistic Approach to Grand Canonical Crystal Growth

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{
  "revision": 1, 
  "id": "318", 
  "created": "2020-05-12T13:53:42.300521+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2020.0015/v1", 
    "status": "published", 
    "title": "A Cannibalistic Approach to Grand Canonical Crystal Growth", 
    "mcid": "2020.0015/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "Description of the contents of cannibalistic.tar.gz", 
        "key": "README.txt", 
        "size": 432, 
        "checksum": "md5:22563f9f1920f15bd36c1f3c89485f94"
      }, 
      {
        "description": "Plumed input and COLVAR files obtained from A and B type simulations.", 
        "key": "cannibalistic.tar.gz", 
        "size": 318656041, 
        "checksum": "md5:db9e69db2884b3875ffe35b4b7e928c4"
      }
    ], 
    "owner": 85, 
    "_oai": {
      "id": "oai:materialscloud.org:318"
    }, 
    "keywords": [
      "ERC", 
      "MARVEL/DD1", 
      "Solution crystallization", 
      "Crystal nucleation and growth", 
      "Constant chemical potential molecular dynamics simulations", 
      "crystallization under realistic conditions"
    ], 
    "conceptrecid": "317", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.jctc.8b00191 ", 
        "url": "https://doi.org/10.1021/acs.jctc.8b00191", 
        "comment": "", 
        "citation": "T. Karmakar, P. M. Piaggi, C. Perego, M. Parrinello, J. Chem. Theory Comput. 14, 2678-2683 (2018)"
      }, 
      {
        "type": "Software", 
        "doi": "", 
        "url": "https://github.com/Tarakk/plumed2/tree/CuMD", 
        "comment": "", 
        "citation": "Tarak Karmakar (GitHub)"
      }
    ], 
    "publication_date": "Jan 28, 2020, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "318", 
    "description": "Canonical molecular dynamics simulations of crystal growth from solution suffer from severe finite-size effects. As the crystal grows, the solute molecules are drawn from the solution to the crystal, leading to a continuous drop in the solution concentration. This is in contrast to experiments in which the crystal grows at an approximately constant supersaturation of a bulk solution. Recently, Perego et al. [J. Chem. Phys.2015, 142, 144113] showed that in a periodic setup in which the crystal is represented as a slab, the concentration in the vicinity of the two surfaces can be kept constant while the molecules are drawn from a part of the solution that acts as a molecular reservoir. This method is quite effective in studying crystallization under controlled supersaturation conditions. However, once the reservoir is depleted, the constant supersaturation conditions cannot be maintained. We propose a variant of this method to tackle this depletion problem by simultaneously dissolving one side of the crystal while letting the other side grow. A continuous supply of particles to the solution due to the crystal dissolution maintains a steady solution concentration and avoids reservoir depletion. In this way, a constant supersaturation condition can be maintained for as long as necessary. We have applied this method to study the growth and dissolution of urea crystal from water solution under constant supersaturation and undersaturation conditions, respectively. The computed growth and dissolution rates are in good agreement with those obtained in previous studies.", 
    "version": 1, 
    "contributors": [
      {
        "email": "tarak.karmakar@phys.chem.ethz.ch", 
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland", 
          "Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland"
        ], 
        "familyname": "Karmakar", 
        "givennames": "Tarak"
      }, 
      {
        "affiliations": [
          "Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland", 
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "M. Piaggi", 
        "givennames": "Pablo"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland", 
          "Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland", 
          "Polymer Theory Department, Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany"
        ], 
        "familyname": "Perego", 
        "givennames": "Claudio"
      }, 
      {
        "email": "michele.parrinello@phys.chem.ethz.ch", 
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland", 
          "Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera Italiana (USI), Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland"
        ], 
        "familyname": "Parrinello", 
        "givennames": "Michele"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2020-01-28T00:00:00+00:00"
}