Abstract
The flow of NaCl solutions through gated armchair-type carbon nanotubes is investigated via molecular dynamics simulations, aiming to elucidate the interplay between the applied gating potential, longitudinal driving electric field, and ion specificity. We use rigid-body dynamics for computational efficiency and polarizable water to realistically account for the sensitive electrostatics in the presence of the complex interfaces involved. The in-depth analysis of the solution structuring (described in terms of radial density, water polarization, and potential of mean force), corroborating voltage-current characteristics derived from detailed balances of solute ion and water passages, is used to discern optimal conditions for effective ion transport. The novel insights gained in this research on the gated ion transport are susceptible to be useful for practical realizations of field-effect transistors based on carbon nanotubes.
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