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Journal of Chinese Society for Corrosion and protection  2021, Vol. 41 Issue (3): 411-416    DOI: 10.11902/1005.4537.2020.227
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Molecular Dynamics Simulation of Water Molecule Diffusion in Graphene-reinforced Epoxy Resin Anticorrosive Coatings
SUN Weisong1,2, YU Sirong1(), GAO Song3, YAO Xinkuan2, XU Hailiang2, QIAN Bing2, WANG Bingzi2
1.School of Meterials Science and Engineering, China University of Petroleum, Qingdao 266580, China
2.Zibo Institute of Special Equipment Inspection, Zibo 255000, China
3.Shandong Te'an Special Equipment Inspection and Testing Co. Ltd. , Heze 274000, China
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A model of graphene-enhanced DGEBA/3,3'-DDS cross-linked epoxy resin was established by Materials Studio software, and the diffusion process of water molecules in the anticorrosive coating of graphene-reinforced epoxy resin with different amount of graphene (0%,1.1%,2.3%,3.0%,4.2% and 5.8%,in mass fraction) was studied by molecular dynamics simulation method, aiming to search the theoretical guidance for the actual modification of epoxy resin coating. The results show that the water molecules are present within epoxy resin as two forms, namely the hydrogen bonded "bound water" and "free water" in internal micropores. The migration of water molecules in epoxy resin is mainly accomplished by the diffusion process of “free water” and the diffusion coefficient increased with the increase of temperature. The introduction of graphene makes the mean square displacement of water molecules more stable during the whole simulation process, which improved the barrier property of epoxy resin. In sum, the epoxy resin with addition of 4.2% graphene presented the best barrier performance.

Key words:  graphene-reinforced epoxy resin      molecular dynamics simulation      water molecule      diffusion      barrier property     
Received:  06 November 2020     
ZTFLH:  TQ637.2  
Corresponding Authors:  YU Sirong     E-mail:
About author:  YU Sirong, E-mail:

Cite this article: 

SUN Weisong, YU Sirong, GAO Song, YAO Xinkuan, XU Hailiang, QIAN Bing, WANG Bingzi. Molecular Dynamics Simulation of Water Molecule Diffusion in Graphene-reinforced Epoxy Resin Anticorrosive Coatings. Journal of Chinese Society for Corrosion and protection, 2021, 41(3): 411-416.

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Fig.1  Structure diagram of DGEBA epoxy resin molecule
Fig.2  Structure diagram of 3,3'-DDS curing agent molecule
Fig.3  Structure of graphene enhanced cross-linked DGEBA/3,3'-DDS epoxy resin
Fig.4  MSD curves of diffusion of water molecules in DGEBA/3,3'-DDS epoxy resin at different temperatures
Fig.5  MSD curves of water molecules in epoxy resin enhanced by different contents of graphene
Fig.6  Radial distribution functions between oxygen atoms and water molecules (a), hydroxyl (b) and amidogen (c) in epoxy resin
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