We have used quantum mechanical calculations at the Hartree-Fock 3-21G level of theory to study the permeability of chloride anions, Cl<sup>-</sup>, through (5,5)-Armchair single-walled carbon nanotubes. The delocalized pi-electron mosaic within the cylindrical cavity greatly inhibits the passive diffusion of chloride anions through the carbon nanotube channels by electrostatically repelling the anionic charge. Our calculations show that as chloride anions translocate through the carbon cylinder, their potential energy increases by about 160 kJ/mol. Thus, single-walled carbon nanotubes may have important practical applications in the construction of controlled-pore molecular filtration assemblies in water desalination technology.

Towards carbon-based nanotechnology: Vertical coaxial translocation of chloride anions, Cl<sup>-</sup>, through the inner cylindrical cavity of (5,5)-armchair single-walled carbon nanotubes

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Towards carbon-based nanotechnology: Vertical coaxial translocation of chloride anions, Cl-, through the inner cylindrical cavity of (5,5)-armchair single-walled carbon nanotubes

Towards carbon-based nanotechnology: Vertical coaxial translocation of chloride anions, Cl^-, through the inner cylindrical cavity of (5,5)-armchair single-walled carbon nanotubes