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

Jun Liu | Zendy; Peng Li | Zendy; Hang Xiao | Zendy; Yayun Zhang | Zendy; Xiaoyang Shi | Zendy; Xiaomeng Lü | Zendy; Xi Chen | Zendy

Open Access

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

Author(s) -

Jun Liu,

Peng Li,

Hang Xiao,

Yayun Zhang,

Xiaoyang Shi,

Xiaomeng Lü,

Xi Chen

Publication year - 2015

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4936846

Subject(s) - graphene , flocculation , molecular dynamics , oxide , aqueous solution , van der waals force , dispersion (optics) , chemical physics , methylene blue , chemistry , materials science , chemical engineering , nanotechnology , molecule , computational chemistry , physics , organic chemistry , optics , photocatalysis , engineering , catalysis

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

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