Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study
Por:
Munoz-Rugeles, Leonardo, Alberto Arenas-Blanco, Brayan, del Campo, Jorge M., Mejia-Ospino, Enrique
Publicada:
11 may 2022
Resumen:
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.
Filiaciones:
Munoz-Rugeles, Leonardo:
Univ Ind Santander, Lab Espectroscopia Atom & Mol LEAM, Bucaramanga, Colombia
Alberto Arenas-Blanco, Brayan:
Univ Ind Santander, Lab Espectroscopia Atom & Mol LEAM, Bucaramanga, Colombia
del Campo, Jorge M.:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City, DF, Mexico
Mejia-Ospino, Enrique:
Univ Ind Santander, Lab Espectroscopia Atom & Mol LEAM, Bucaramanga, Colombia
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