Muñoz-Rugeles Leonardo, Arenas-Blanco Brayan Alberto, Del Campo Jorge M, Mejía-Ospino Enrique
Universidad Industrial de Santander, Laboratorio de Espectroscopia Atómica y Molecular (LEAM), Bucaramanga, Colombia.
Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, Ciudad de México, Mexico.
Phys Chem Chem Phys. 2022 May 11;24(18):11412-11419. doi: 10.1039/d2cp00292b.
The wettability of graphene oxide functionalized with -alkylamines was studied by molecular dynamics simulations. Six different -alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the -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.
通过分子动力学模拟研究了用-烷基胺官能化的氧化石墨烯的润湿性。研究了六种不同的-烷基胺和两种官能化程度。考虑了-烷基胺与氧化石墨烯环氧官能团之间的亲核开环反应机理以生成原子模型。水接触角随烷基链长度和取代度的增加而增大。采用文泽尔模型来研究表面粗糙度和烷基链长度对润湿性的影响。结果表明，官能化使表面粗糙度显著增加，但其对润湿性的影响被烷基链长度所抵消。
