MD trajectories of bulk water and of the water-vacuum interface


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{
  "id": "154", 
  "updated": "2019-06-01T00:00:00+00:00", 
  "metadata": {
    "description": "This entry provides MD trajectories for bulk water and the water-vacuum interface generated with ab initio molecular dynamics using rVV10 density functional at the temperature of 350 K. In the rVV10 functional, the parameter b is set to 9.3.", 
    "contributors": [
      {
        "email": "zhendong.guo@epfl.ch", 
        "givennames": "Zhendong", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Guo"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "givennames": "Francesco", 
        "familyname": "Ambrosio"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "givennames": "Alfredo", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello"
      }
    ], 
    "title": "MD trajectories of bulk water and of the water-vacuum interface", 
    "license_addendum": "", 
    "mcid": "2019.0030/v1", 
    "id": "154", 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:154"
    }, 
    "publication_date": "Jun 01, 2019, 00:00:00", 
    "edited_by": 98, 
    "status": "published", 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "key": "Bulk_H2O_n64_trajectory.zip", 
        "size": 83218682, 
        "description": "The MD trajectory for bulk water lasting 10 ps. 64 water molecules are contained in a cubic simulation cell with a lattice parameter of 12.42 angstrom.", 
        "checksum": "md5:f31c68762326ff42a6146b3827ba8280"
      }, 
      {
        "key": "README.txt", 
        "size": 526, 
        "description": "Description of the file contents", 
        "checksum": "md5:8b66f483c36ea34600a3465543ce8747"
      }, 
      {
        "key": "H2O-Vacuum_n128_trajectory.zip", 
        "size": 1033691323, 
        "description": "The MD trajectory for the water-vacuum interface lasting 60 ps. 128 water molecules are contained in a orthorhombic supercell with lattice parameters of 12.42, 12.42 and 64.84 angstrom in the x, y, and z direction,  respectively. The model includes a vacuum region of 40 angstrom.", 
        "checksum": "md5:0389c7e855fcec56d2e1a5b34bfb1704"
      }
    ], 
    "owner": 44, 
    "keywords": [
      "MD trajectory", 
      "rVV10 functional", 
      "H2O", 
      "water-vacuum interface"
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "url": "", 
        "doi": "10.1021/acs.jpclett.8b00891", 
        "citation": "F. Ambrosio, Z. Guo, A. Pasquarello, The Journal of Physical Chemistry Letters 9, 3212-3216 (2018).", 
        "comment": ""
      }
    ], 
    "conceptrecid": "153", 
    "doi": "10.24435/materialscloud:2019.0030/v1"
  }, 
  "revision": 1, 
  "created": "2020-05-12T13:52:56.415263+00:00"
}