Wettability of graphene oxide functionalized with <i>N</i>-alkylamines: a molecular dynamics study
Leonardo Muñoz‐Rugeles, Brayan Alberto Arenas-Blanco, Jorge M. del Campo, Enrique Mejía‐Ospino
Abstract
-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.
Topics & Concepts
WettingGrapheneAlkylOxideSurface modificationMolecular dynamicsMaterials scienceSurface roughnessContact angleEpoxyNucleophileNanotechnologyChemistryPolymer chemistryChemical engineeringComposite materialComputational chemistryOrganic chemistryPhysical chemistryCatalysisEngineeringGraphene research and applicationsSurface Modification and SuperhydrophobicityNanopore and Nanochannel Transport Studies