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Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

Journal Article


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Abstract


  • The accuracy of empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties such as the monohydrate energy in the gas phase, or the absolute hydration free energy at infinite dilution. However, the failure of these models to represent accurately the properties of concentrated solutions cannot be excluded. Here, these issues are illustrated for a polarizable potential based on classical Drude oscillators. To model accurately concentrated ionic solutions, the parameters of the potential functions are optimized to reproduce osmotic pressure data. The sodium-chloride potential of mean force in solution calculated from the empirically-adjusted model is consistent with the results from that calculated from ab initio CPMD simulations.

Authors


  •   Luo, Yun (external author)
  •   Jiang, Wei (external author)
  •   Yu, Haibo
  •   Mackerrell, Alexander D. (external author)
  •   Roux, Benoit (external author)

Publication Date


  • 2013

Citation


  • Luo, Y., Jiang, W., Yu, H., Mackerrell, A. D. & Roux, B. (2013). Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field. Faraday Discussions, 160 135-149.

Scopus Eid


  • 2-s2.0-84872873181

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=1122&context=smhpapers

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers/123

Has Global Citation Frequency


Number Of Pages


  • 14

Start Page


  • 135

End Page


  • 149

Volume


  • 160

Place Of Publication


  • United Kingdom

Abstract


  • The accuracy of empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties such as the monohydrate energy in the gas phase, or the absolute hydration free energy at infinite dilution. However, the failure of these models to represent accurately the properties of concentrated solutions cannot be excluded. Here, these issues are illustrated for a polarizable potential based on classical Drude oscillators. To model accurately concentrated ionic solutions, the parameters of the potential functions are optimized to reproduce osmotic pressure data. The sodium-chloride potential of mean force in solution calculated from the empirically-adjusted model is consistent with the results from that calculated from ab initio CPMD simulations.

Authors


  •   Luo, Yun (external author)
  •   Jiang, Wei (external author)
  •   Yu, Haibo
  •   Mackerrell, Alexander D. (external author)
  •   Roux, Benoit (external author)

Publication Date


  • 2013

Citation


  • Luo, Y., Jiang, W., Yu, H., Mackerrell, A. D. & Roux, B. (2013). Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field. Faraday Discussions, 160 135-149.

Scopus Eid


  • 2-s2.0-84872873181

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=1122&context=smhpapers

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers/123

Has Global Citation Frequency


Number Of Pages


  • 14

Start Page


  • 135

End Page


  • 149

Volume


  • 160

Place Of Publication


  • United Kingdom