Recent experiments have discovered that nanoparticles functionalized with alternating stripes of hexane thiols (HT) and hexane thiols terminated with ethylene glycol units (EGn) are able to trap ions with distinct selectivity. We investigated this interesting phenomenon using molecular dynamics (MD) simulations. Our study revealed that the trapping of ions occurs at the edges of the EGn stripes with the ethylene glycol units bending over the neighboring HT molecules and encasing/wrapping around the ions. We found that the efficiency of this trapping mechanism is highly ion-specific, and the ion selectivity is significantly affected by the sizes of the EGn and HT stripes.

Molecular mechanisms of selective ion trapping by "striped" nanoparticles: A molecular dynamics Simulation Study

243rd National Meeting (2012)

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