Properties of alkali-halide salt solutions about polarizable nanoparticle solutes for different ion models

Aaron Wynveen, Fernando Bresme

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We investigate the distributions of various salts about large hydrophobic polarizable solutes in aqueous electrolyte solutions. The solutes are modeled as nanometer-sized cylindrical objects, a scale relevant to biomolecules and nanomaterials, and particularly high aspect ratio nanoparticles. Interactions, including image charge forces arising from the finite polarizability of the solute, between explicit solvent/ions and the solute are computed explicitly using a molecular dynamics simulation methodology we have recently introduced. Comparisons are made between several salt species and different models of the force fields for each ionic component of the salt. We find evidence that both small cations, Li+, and large anions, I-, adsorb at hydrophobic interfaces. Our results indicate that the ion structure about the solute is strongly dependent on the force field investigated, suggesting that ion selectivity is quite sensitive to the respective parameters defining the ion's size and binding energy as well as to the polarizability of the solute.

Original languageEnglish (US)
Article number144706
JournalJournal of Chemical Physics
Issue number14
StatePublished - Oct 14 2010

Bibliographical note

Funding Information:
A.W. would like to thank the Alexander von Humboldt Foundation, and F.B. would like to thank the Royal Society and the Leverhulme Trust for financial support. The simulations were performed using computation facilities provided by the Imperial College High Performance Computing Service and the Institute of Theoretical Physics II at Heinrich Heine University Düsseldorf.


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