The effects of hydroxide and epoxide functional groups on the mechanical properties of graphene oxide and its failure mechanism by molecular dynamics simulations

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Received 3rd June 2020 Accepted 28th July 2020

DOI: 10.1039/d0ra04881j

rsc.li/rsc-advances

Yunjin Sun,Xing Tang, Hongwei Bao, Zhi Yang and Fei Ma

Beijing Laboratory of Food Quality and Safety, Beijing Key Laboratory of Agricultural Product Detection and Control for Spoilage Organisms and Pesticides, Food Science and Engineering College, Beijing University of Agriculture, Beijing 102206, P. R. China
State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, Shaanxi, P. R. China. E-mail: mafei@mail.xjtu.edu.cn
School of Materials Science and Engineering, Xihua University, Chengdu 610039, Sichuan, P.R. China. E-mail: yzmsn85@126.com

Keywords:

Low temperature plasma , Storage preservation , Total number of colonies , Quality analysis

Abstract:

Graphene oxide (GO) could be assembled via amphiphilic interface adhesion into nano-composites. The

deformation behaviors and mechanical properties of the composites are sensitive to the functional species absorbed on GO, which are investigated by molecular dynamics simulations. It is found that the ultimate stress and elastic modulus decreases greatly as the density of function groups absorbed on GO increase from 10% to 50%, but independent on the group type of hydroxide or epoxide ones. Fracture of GO is always initiated and preferentially propagated along the path on which hydroxide or epoxide groups are distributed. Essentially, hydroxide or epoxide groups will weaken the adjacent C–C bonds and

induce structure transformation from honeycomb to diamond-like structure as result of hybridization transition from sp2 to sp3. The findings provide us a guidance for the design of GO based composites.