Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations


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{
  "id": "655", 
  "metadata": {
    "title": "Molecular mechanism of gas solubility in liquid: constant chemical potential molecular dynamics simulations", 
    "doi": "10.24435/materialscloud:k5-t2", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "ERC", 
      "MARVEL/DD1", 
      "Solution", 
      "Constant Chemical Potential Simulations"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Zurich, 8092 Zurich, Switzerland", 
          "Facolta\u0300 di informatica, Istituto di Scienze Computazionali, Universita\u0300 della Svizzera Italiana, CH-6900 Lugano, Switzerland"
        ], 
        "familyname": "Ansari", 
        "givennames": "Narjes"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Zurich, 8092 Zurich, Switzerland", 
          "Facolta\u0300 di informatica, Istituto di Scienze Computazionali, Universita\u0300 della Svizzera Italiana, CH-6900 Lugano, Switzerland"
        ], 
        "familyname": "Karmakar", 
        "givennames": "Tarak"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Applied Biosciences, ETH Zurich, 8092 Zurich, Switzerland", 
          "Facolta\u0300 di informatica, Istituto di Scienze Computazionali, Universita\u0300 della Svizzera Italiana, CH-6900 Lugano, Switzerland", 
          "Italian Institute of Technology, 16163 Genova, Italy"
        ], 
        "familyname": "Parrinello", 
        "email": "michele.parrinello@phys.chem.ethz.ch", 
        "givennames": "Michele"
      }
    ], 
    "_files": [
      {
        "description": "GROMACS, PLUMED input, and output files (COLVAR, *.xvg)", 
        "checksum": "md5:9f5a9b7ae17dbf09512e1dcaeb3c1f88", 
        "size": 9955682, 
        "key": "CO2_Water_Input.tar.gz"
      }, 
      {
        "description": "Description of the contents of CO2_Water_input.tar.gz", 
        "checksum": "md5:705c8a22b10fbb6312f2d5f76a863636", 
        "size": 640, 
        "key": "README.txt"
      }
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.jctc.0c00450", 
        "citation": "N. Ansari, T. Karmakar, M. Parrinello, J. Chem. Theory Comput. 16, 8, 5279\u20135286 (2020)", 
        "url": "https://pubs.acs.org/doi/10.1021/acs.jctc.0c00450"
      }, 
      {
        "type": "Preprint", 
        "doi": "", 
        "citation": "N. Ansari, T. Karmakar, M. Parrinello, arXiv:2005.02770 (2020)", 
        "url": "https://arxiv.org/abs/2005.02770"
      }
    ], 
    "conceptrecid": "654", 
    "version": 1, 
    "edited_by": 100, 
    "id": "655", 
    "owner": 85, 
    "mcid": "2020.162", 
    "is_last": true, 
    "status": "published", 
    "description": "Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of the constant chemical potential molecular dynamics (C\u03bcMD) approach to the calculation of the gas solubility in the liquid under constant gas chemical potential conditions. As a representative example, we utilize this method to calculate the isothermal solubility of carbon dioxide in water. Additionally, we provide microscopic insight into the mechanism of solvation that preferentially occurs in areas of the surface where the hydrogen network is broken.", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:655"
    }, 
    "publication_date": "Dec 07, 2020, 10:27:35"
  }, 
  "revision": 9, 
  "updated": "2020-12-07T09:27:35.983874+00:00", 
  "created": "2020-12-01T09:38:15.353566+00:00"
}