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journal article·2015-11-01Open access

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

AIP Advances· Volume 5· Issue 11
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Source abstract

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.
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Research context

Nanomaterials

OpenAlex topics: Graphene research and applications · Graphene and Nanomaterials Applications · Neonatal Health and Biochemistry

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Jiangsu University 1 School of the Environment and Safety Engineering, , Zhenjiang, 212013, PR China

Columbia University 2 Department of Earth and Environmental Engineering, , New York, NY 10027, USA

Chongqing University 3 Key Laboratory of Low-grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, , Chongqing 400030, China

Jiangsu University 4 School of Chemistry and Chemical Engineering, , Zhenjiang 212013, PR China

Funding

Jiangsu Province Research Joint Innovation Fund · Open Fund of State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences · Scientific Research Foundation for Talented Scholars of Jiangsu University

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31. See supplementary material at http://dx.doi.org/10.1063/1.4936846 for detailed methods on description of the prepared procedures and characterization methods of GO; chemical structures and molecular sizes of MB calculated from the software of Chem3D Pro 14.0 using the Minimize Energy function (Fig. S1); SEM (top) and TEM (bottom) images of graphite (a) and GO (b) (Fig. S2); FTIR spectra of graphite and GO (Fig. S3); XRD (a) and Raman (b) spectra of GO (Fig. S4); photos of the flocculation performances of GO (a) and PAM (b) for MB removal from aqueous solutions (Fig. S5); photos of the structure of the flocs. (a) GO; (b) PAM (Fig. S6); Zeta potential-pH profiles of GO (Fig. S7); the flocculation performance of GO and PAM at different pH conditions for MB removal (Table S1); and a 6 ns NPT molecular dynamics video on the interaction of GO and MB+ in aqueous solution (Movie S1).