Blog
About

8
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization.

      Read this article at

      ScienceOpenPublisherPubMed
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          We assessed the relative merits of two approaches for including polarization effects in classical force fields for the sulfate anion. One of the approaches is the explicit shell model for atomic polarization and the other is an implicit dielectric continuum representation of the electronic polarization, wherein the polarizability density is spatially uniform. Both the solvation and ion association properties of sulfate were considered. We carried out an ab initio molecular dynamics simulation for a single sulfate anion in aqueous solution to obtain a benchmark for the solvation structure. For the ion-pairing properties, the models were compared to experimental thermodynamic data through Kirkwood-Buff theory, which relates the integrals of the pair correlation functions to measurable properties. While deficiencies were found for both of the approaches, the continuum polarization model was not systematically worse than the shell model. The shell model was found to give a more structured solution than the continuum polarization model, both with respect to solvation and ion pairing.

          Related collections

          Author and article information

          Journal
          Phys Chem Chem Phys
          Physical chemistry chemical physics : PCCP
          Royal Society of Chemistry (RSC)
          1463-9084
          1463-9076
          Aug 07 2012
          : 14
          : 29
          Affiliations
          [1 ] Laboratory for Waste Management, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.
          Article
          10.1039/c2cp40711f
          22728656

          Comments

          Comment on this article