Polyoxyethylene sorbitan monooleate is commonly used
to obtain
stable dispersions of nanoparticles (NPs) such as carbon nanotubes
(CNTs) and graphene. However, the mechanism underlying dispersion
is poorly understood. The present study aimed at investigating the
mechanism of stabilization of carbon NPs (CNPs), namely, single-walled
CNTs (SWCNTs), multi-walled CNTs (MWCNTs), and graphene, by Tween-80
using attenuated total internal reflection–Fourier transform
infrared and nuclear magnetic resonance (NMR) spectroscopy. Molecular
dynamics (MD) simulations were performed to identify, at the atomic
scale, the significant interactions that underlie the adsorption and
the stabilizing effect of Tween-80 on CNPs, in this way corroborating
the spectroscopy results. Spectroscopic analysis revealed that the
alkyl chain tether to SWCNT, MWCNT, and graphene surface, presumably
through π–π interactions between the carbon–carbon
double bond in the alkyl chain and the aromatic rings of CNPs. The
hydrophilic polyethoxylate chains extend into the aqueous environment
and stabilize the suspension by steric hindrance. MD simulations also
showed that Tween-80 molecules interact with the CNP surface via the
alkyl chain, thus corroborating spectroscopy results. MD simulations
additionally revealed that Tween-80 aggregates on the CNP surface
shifted from planar to micelle-like with increasing Tween-80 ratios,
underscoring concentration-dependent changes in the nature of these
interactions.