Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential

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{
  "revision": 1, 
  "id": "314", 
  "created": "2020-05-12T13:53:41.354592+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2020.0013/v1", 
    "status": "published", 
    "title": "Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential", 
    "mcid": "2020.0013/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "Plumed input and COLVAR files (ASCII format) obtained from A, B, and C simulations discussed in the paper.", 
        "key": "nucleation.tar.gz", 
        "size": 166954700, 
        "checksum": "md5:9e8870d933ab1022d0fe478914ad4ae4"
      }, 
      {
        "description": "", 
        "key": "README.txt", 
        "size": 639, 
        "checksum": "md5:6ac34d35e07180a0a93e8bb33af57552"
      }
    ], 
    "owner": 85, 
    "_oai": {
      "id": "oai:materialscloud.org:314"
    }, 
    "keywords": [
      "ERC", 
      "MARVEL/DD1", 
      "Nucleation", 
      "Solution crystallization", 
      "Constant chemical potential molecular dynamics simulations", 
      "Nucleation kinetics"
    ], 
    "conceptrecid": "313", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.jctc.9b00795", 
        "url": "https://doi.org/10.1021/acs.jctc.9b00795", 
        "comment": "", 
        "citation": "T. Karmakar, P. M. Piaggi, M. Parrinello, J. Chem. Theory Comput. 15, 6923-6930 (2019)"
      }, 
      {
        "type": "Preprint", 
        "doi": "", 
        "url": "https://arxiv.org/abs/1907.04037", 
        "comment": "", 
        "citation": "T. Karmakar, P. M. Piaggi, M. Parrinello,  arXiv 1907.04037,   (2019)"
      }, 
      {
        "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": "314", 
    "description": "A widespread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. The nucleation process, polymorph selection, and crystal habits depend crucially on this thermodynamic parameter. When performing molecular dynamics simulations with a fixed number of molecules in the canonical ensemble, crystal growth is accompanied by a decrease in the solution concentration. This modification of the thermodynamic condition leads to significant artifacts. Inspired by the recent development of the constant chemical potential molecular dynamics simulation method by Perego et al. [J. Chem. Phys. 2015, 142, 144113], we develop a spherical variant of it to study nucleation from solution. Our method allows determining the crystal nucleus size and nucleation rates at constant supersaturation. As an example, we study the homogeneous nucleation of sodium chloride from its supersaturated aqueous solution.", 
    "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 and Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland"
        ], 
        "familyname": "Karmakar", 
        "givennames": "Tarak"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Z\u00fcrich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland and Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland"
        ], 
        "familyname": "M. Piaggi", 
        "givennames": "Pablo"
      }, 
      {
        "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 and Facolt\u00e0 di Informatica, Istituto di Scienze Computationali, Universit\u00e0 della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6900, Lugano, Ticino, Switzerland"
        ], 
        "familyname": "Parrinello", 
        "givennames": "Michele"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2020-01-28T00:00:00+00:00"
}