水分子在石墨烯增强环氧树脂防腐涂层扩散的分子动力学模拟

doi:10.11902/1005.4537.2020.227

中国腐蚀与防护学报

2021, Vol. 41

Issue (3): 411-416 DOI: 10.11902/1005.4537.2020.227

研究报告

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水分子在石墨烯增强环氧树脂防腐涂层扩散的分子动力学模拟

孙伟松¹^,², 于思荣¹(

), 高嵩³, 姚新宽², 徐海亮², 钱冰², 王冰姿²

^1.中国石油大学 (华东) 材料科学与工程学院青岛 266580
^2.淄博市特种设备检验研究院淄博 255000
^3.山东特安特种设备检验检测有限公司菏泽 274000

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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摘要:

通过Materials Studio软件建立了石墨烯增强DGEBA/3，3'-DDS交联型环氧树脂模型，采用分子动力学模拟方法研究水分子在不同含量石墨烯 (0%，1.1%，2.3%，3.0%，4.2%和5.8%，质量分数) 增强的环氧树脂防腐涂层内部的扩散过程，为实际环氧树脂防腐涂层的改性提供理论指导。结果表明，水分子在环氧树脂中以氢键结合的“束缚水”和内部微孔中存在的“自由水”两种形式存在，水分子在其内部的扩散主要表现为由自由水的扩散过程，扩散系数随着温度的升高而增大；石墨烯的引入使得水分子的均方位移变化在整个模拟过程中趋于稳定，提高了环氧树脂的阻隔性能，当石墨烯含量为4.2%时，阻隔性能最佳。

关键词 ：石墨烯增强环氧树脂, 分子动力学模拟, 水分子, 扩散, 阻隔性能

Abstract：

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

收稿日期: 2020-11-06

ZTFLH:

TQ637.2

通讯作者: 于思荣 E-mail: yusr@upc.edu.cn

Corresponding author: YU Sirong E-mail: yusr@upc.edu.cn

作者简介: 孙伟松，男，1982年生，硕士生，工程师

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引用本文:

孙伟松, 于思荣, 高嵩, 姚新宽, 徐海亮, 钱冰, 王冰姿. 水分子在石墨烯增强环氧树脂防腐涂层扩散的分子动力学模拟[J]. 中国腐蚀与防护学报, 2021, 41(3): 411-416.
Weisong SUN, Sirong YU, Song GAO, Xinkuan YAO, Hailiang XU, Bing QIAN, Bingzi WANG. 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.

链接本文:

https://www.jcscp.org/CN/10.11902/1005.4537.2020.227 或 https://www.jcscp.org/CN/Y2021/V41/I3/411

图1 环氧树脂分子DGEBA结构图

图2 固化剂分子3，3'-DDS结构图

图3 石墨烯增强DGEBA/3，3'-DDS交联结构

图4 不同温度下水分子在DGEBA/3，3'-DDS树脂中的均方位移变化曲线

图5 水分子在不同含量石墨烯增强DGEBA/3，3'-DDS聚合物内部MSD曲线变化

图6 氧原子与水分子、环氧树脂中羟基及环氧树脂中氨基间的径向分布函数

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