Carboxylated carbon nanotubes corked with tetraalkylammonium cations: A concept of nanocarriers in aqueous solutions

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. (C) 2017 Elsevier B.V. All rights reserved.