Molecular dynamics simulations of the interactions between β-cyclodextrin derivatives and single-walled carbon nanotubes

Abstract Since cyclodextrins (CDs) were discovered to be an excellent reagent to disperse carbon nanotubes (CNTs), they were used for the construction of CD/CNT based electrodes. Therefore, it is crucial to investigate the interactions between CDs and CNTs for their applications. Herein, β-cyclodextrin (β-CD) and their four derivatives, 2-O-(2-hydroxypropyl)-β-cyclodextrin (2-HP-β-CD), 6-O-(2-hydroxypropyl)-β-cyclodextrin (6-HP-β-CD), 2-O-(2-hydroxybutyl)-β-cyclodextrin (2-HB-β-CD) and 6-O-(2-hydroxybutyl)-β-cyclodextrin (6-HB-β-CD), were employed to investigate the interactions with single-walled carbon nanotubes (SWNTs) both in anhydrous and aqueous conditions by molecular dynamics simulation. The results showed that the interactions between SWNTs and CDs were strongly influenced by the structures of CDs such as substituted group and position. The attractive interactions between SWNTs and CDs monotonically increased with the radius of SWNT. Van der Waals attraction was the dominating force for CDs wrapped onto the surface of the nanotube ropes. Therefore, the results could provide a fundament for the choice of CDs in their further applications.