Understanding flocculation mechanism of graphene oxide for organic dyes from water: Experimental and molecular dynamics simulation

Jun LIU, Peng LI, Hang XIAO, Yayun ZHANG, Xiaoyang SHI, Xiaomeng LÜ, Xi CHEN

Research output: Journal PublicationsJournal Article (refereed)peer-review

46 Citations (Scopus)

Abstract

Flocculation treatment processes play an important role in water and wastewater pretreatment. Here we investigate experimentally and theoretically the possibility of using graphene oxide (GO) as a flocculant to remove methylene blue (MB) from water. Experimental results show that GO can remove almost all MB from aqueous solutions at its optimal dosages and molecular dynamics simulations indicate that MB cations quickly congregate around GO in water. Furthermore, PIXEL energy contribution analysis reveals that most of the strong interactions between GO and MB are of a van der Waals (London dispersion) character. These results offer new insights for shedding light on the molecular mechanism of interaction between GO and organic pollutants. © 2015 Author(s).
Original languageEnglish
Article number117151
JournalAIP Advances
Volume5
Issue number11
DOIs
Publication statusPublished - 2015
Externally publishedYes

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