Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study
文献情報
Leonardo Muñoz-Rugeles, Brayan Alberto Arenas-Blanco, Jorge M. del Campo, Enrique Mejía-Ospino
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.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














