Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field
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Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field

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  • Journal Title:
    The Journal of Chemical Physics
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  • NOAA Program & Office:
    NOAA General Documents
  • Description:
    In this work, we use molecular dynamics simulations with a polarizable force field, namely, the modified AH/BK3 model [J. Kolafa, J. Chem. Phys. 145, 204509 (2016)], in combination with the forward flux sampling technique, to calculate the rates of homogeneous nucleation of NaCl from supersaturated aqueous solutions at 298 K and 1 bar. A non-polarizable model that reproduces the experimental equilibrium solubility {AH/TIP4P-2005 of Benavides et al. [J. Chem. Phys. 147, 104501 (2017)]} is also used for comparison. Nucleation rates calculated from the polarizable force field are found to be in good agreement with experimental measurements, while the non-polarizable model severely underestimates the nucleation rates. These results, in combination with our earlier study of a different non-polarizable force field [H. Jiang et al., J. Chem. Phys. 148, 044505 (2018)], lead to the conclusion that nucleation rates are sensitive to the details of force fields, and a good representation of nucleation rates may not be feasible using available non-polarizable force fields, even if these reproduce the equilibrium salt solubility. Inclusion of polarization could be important for an accurate prediction of nucleation rates in salt solutions.
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    The Journal of Chemical Physics, 149(14)
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  • ISSN:
    0021-9606;1089-7690;
  • Format:
    PDF
  • Publisher:
    AIP Publishing
  • Document Type:
    Journal Article
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