Molecular Dynamic Simulation on the Hydrophilicity of Functionalized Graphene Oxide

Hydrophilic nanoparticles are key components of mixed matrix membranes (MMM) for water treatmentapplications. Graphene oxide (GO) nano particles have been emerged as promising nano-structures for thedevelopment of MMMs for water purification. However, the hydrophilicity of GO should be further improved.Here, we show, using molecular dynamic (MD) simulations, how functionalization of GO with amine andsulfonic acid groups affects its hydrophilic characteristics. The results show that GO having sulfonic acid groupsdemonstrates the most stable GO/water system with the highest hydrogen bonding capacity with watermolecules. Therefore, GO containing sulfonic acid groups with a high degree of hydrophilicity is suggested asan efficient nano-additive for water treatment-MMMs.

کلیدواژه ها:

GO nanoparticles ، modification ، hydrophilicity ، MD simulation