Toward a Better Understanding of Steric Stabilization When Using Block Copolymers as Stabilizers of Single-Walled Carbon Nanotubes (SWCNTs) Aqueous Dispersions

Starting from experimental evidence of the goodness of poly(ethylene glycol-bl-propylene sulfide), PEG−PPS, to disperse single-walled carbon nanotubes (SWCNTs), atomistic molecular dynamics (MD) simulations have been performed to study SWCNTs/polymer systems in the presence of water molecules in solution. Comparison between block copolymer (PEG−PPS) and homopolymer (PEG) and between single and double chains system is presented. Results show that the hydrophobic nature of PPS systematically ensures a higher SWCNT surface coverage, a higher interstitial water depletion and a much lower degree of water ordering when compared to the PEG homopolymer.