Theoretical study on Janus graphene oxide membrane for water transport

doi:10.1007/s11705-020-1954-5

Front. Chem. Sci. Eng.

2021, Vol. 15

Issue (4) : 913-921 https://doi.org/10.1007/s11705-020-1954-5

RESEARCH ARTICLE

Theoretical study on Janus graphene oxide membrane for water transport

Quan Liu¹, Mingqiang Chen¹, Yangyang Mao², Gongping Liu²(

)

¹. Analytical and Testing Center, Anhui University of Science and Technology, Huainan 232001, China
². State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing 211816, China

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Abstract

Graphene oxide (GO) membranes have received considerable attention owing to their outstanding water-permeation properties; however, the effect of the membrane’s microstructures (such as the distribution of oxidized and pristine regions) on the transport mechanism remains unclear. In this study, we performed molecular simulations to explore the permeation of a water–ethanol mixture using a new type of Janus GO membranes with different orientations of oxidized and pristine surfaces. The results indicate that the oxidized upper surface endows the GO membrane with considerable water-capture capability and the in-built oxidized interlayer promotes the effective vertical diffusion of water molecules. Consequently, using the optimized Janus GO membrane, infinite water selectivity and outstanding water flux (~40.9 kg⋅m⁻²⋅h⁻¹) were achieved. This study contributes to explaining the role of oxidized regions in water permeation via GO membranes and suggests that Janus GO membranes could be used as potential candidates for water–ethanol separation.

Keywords graphene oxide membrane molecular dynamics simulation water permeation water-ethanol separation oxidized and pristine regions

Corresponding Author(s): Gongping Liu

Online First Date: 09 September 2020 Issue Date: 04 June 2021

Cite this article:

Quan Liu,Mingqiang Chen,Yangyang Mao, et al. Theoretical study on Janus graphene oxide membrane for water transport[J]. Front. Chem. Sci. Eng., 2021, 15(4): 913-921.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-020-1954-5
https://academic.hep.com.cn/fcse/EN/Y2021/V15/I4/913

Fig.1 Configurations of the simulation system: (a–d) Atomistic structures of Janus GO membranes with different surface orientations (O for oxidized surface and P for pristine surface); (e) The simulation system for 50 mol-% water–ethanol mixtures permeating through a GO membrane; (f) The effective pore diameter of the GO nanosheet, i.e., the “green” area.

Fig.2 Water flux of 50 mol-% water–ethanol mixtures through four Janus GO membranes.

Fig.3 Preferential adsorption amount (molecule·nm^-²) of water molecules on four Janus GO membranes (Inset: Preferential water-adsorption region I with a thickness of 0.45 nm, marked by the yellow rectangle).

Fig.4 Water diffusion coefficients for the two types of diffusion modes in GO interlayer galleries: (a) Lateral diffusion parallel to the GO surface; (b) vertical diffusion along the direction of pore penetration.

Fig.5 Density contours of water in the interlayer of GO membranes. The unit of density (N_w/uc) is 1/(1.25 Å³).

Fig.6 Trajectories of randomly selected water and ethanol molecules (represented by different colors) through the oxidized and pristine interlayers: (a) and (b) Trajectories through POOP; (c) and (d) trajectories through OPPO.

Fig.7 Snapshots of water–ethanol mixtures permeating via four Janus GO membranes. The water and ethanol molecules are represented by green and orange balls, respectively.

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