Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study

The wettability of graphene oxide functionalized with N-alkylamines was studied by molecular dynamics simulations. Six different N-alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the N-alkylamines and epoxy functional groups of graphene oxide was considered to generate the atomistic models. Water contact angles increased with both the alkyl chain length and substitution degree. The Wenzel model was used to access the effect of both the surface roughness and alkyl chain length on wettability. The results indicated that functionalization introduces an important increase of surface roughness but its effect on wettability is countered by the alkyl chain length.