Molecular Dynamic Simulation on the Hydrophilicity of Functionalized Graphene Oxide

Publish Year: 1402
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

NANOB07_088

تاریخ نمایه سازی: 1 تیر 1403

Abstract:

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.

Authors

Seyed Mohammad Hossein Hosseini Ramshe

Department of Polymer Reaction Engineering, Faculty of Chemical Engineering, Tarbiat Modares University,P.O. Box: ۱۴۱۵۵/۱۴۳, Tehran, Iran

Alireza Sharif

Department of Polymer Reaction Engineering, Faculty of Chemical Engineering, Tarbiat Modares University,P.O. Box: ۱۴۱۵۵/۱۴۳, Tehran, Iran