An explicit water molecular dynamics simulations were used to probe (6,6)
and (9,9) single-walled carbon nanotubes, functionalized with three carboxylate
ion groups at each of the two openings, as potential nanocarriers in aqueous
solutions. Three tetraalkylammonium cations (i.e., tetraethyl-, tetrapropyl-,
and tetrabuthylammonium) were tested as corks to cap the nanotube openings. The
variation of the sizes of the nanotubes (diameter) and of the cork cations
(bulkiness) allowed us to select the proper corks that fit the nanotube openings
best. Smaller tetraalkylammonium ions could easily fit the openings, but since
they are less hydrophobic compared to their larger analogues they showed less
affinity for the interior of the nanotubes. On the other hand, the
hydrophobicity (and thus the affinity for the nanotubes) can be adjusted through
the increase of tetraalkylammonium cation size, providing that the cork still
fits the opening. Additionally, an external electric field was tested as a means
of nanotube uncorking. The field is capable of disjoining corked ions from the
functionalized nanotube openings, triggering in this way a potential cargo
release stored inside the nanotubes.