Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field
Advanced Search
Select up to three search categories and corresponding keywords using the fields to the right. Refer to the Help section for more detailed instructions.

Search our Collections & Repository

All these words:

For very narrow results

This exact word or phrase:

When looking for a specific result

Any of these words:

Best used for discovery & interchangable words

None of these words:

Recommended to be used in conjunction with other fields

Language:

Dates

Publication Date Range:

to

Document Data

Title:

Document Type:

Library

Collection:

Series:

People

Author:

Help
Clear All

Query Builder

Query box

Help
Clear All

For additional assistance using the Custom Query please check out our Help Page

i

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

Filetype[PDF-692.41 KB]


Details You May Also Like

Details:

  • Journal Title:
    The Journal of Chemical Physics
  • Personal Author:
  • 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.
  • Keywords:
  • Source:
    The Journal of Chemical Physics, 149(14)
  • DOI:
  • ISSN:
    0021-9606;1089-7690;
  • Format:
    PDF
  • Publisher:
    AIP Publishing
  • Document Type:
    Journal Article
  • Rights Information:
    Other
  • Compliance:
    Library
  • Main Document Checksum:
  • Download URL:
  • File Type:

Supporting Files

  • No Additional Files

More +

You May Also Like

Checkout today's featured content at repository.library.noaa.gov

Version 3.26