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Structures of Graphene-Reinforced Epoxy Coatings and the Dynamic Diffusion of Guest Water: A Molecular Dynamics Study
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-11-11 , DOI: 10.1021/acs.iecr.0c04673 Wen Li 1 , Lei Zhang 1 , Mutian Zhang 1 , Shougang Chen 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-11-11 , DOI: 10.1021/acs.iecr.0c04673 Wen Li 1 , Lei Zhang 1 , Mutian Zhang 1 , Shougang Chen 1
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Recently, increasing research interest has been initiated to investigate graphene (GN)- or graphene oxide (GO)-reinforced epoxy coatings for corrosion protection. However, hardly any study has been devoted to studying their anticorrosion mechanism at a molecular level. In this work, molecular dynamics simulations were first conducted to investigate the structural properties of GN and GO nanoflake-reinforced epoxy coatings under different temperatures. The results show that the introduced GN or GO flakes can effectively improve the compactness of the epoxy coatings, while high temperature will enhance the porosity of the composite coatings. Furthermore, compared with GN-reinforced coating, more compacted coating is obtained for the GO-reinforced epoxy coating because of the stronger interfacial binding forces originating from the hydrogen bonds and van der Waals and electrostatic interactions between the polar groups in the GO flake and epoxy molecules. As a typical corrosion medium, dynamic diffusion of guest water in the composite coatings was also simulated to estimate the effects of the added GO or GN flakes on corrosion protection. The results show that the added GN or GO flakes can act as a physical barrier for water diffusion, while the GO flake can further adsorb the guest water and restrain its movement. Finally, a jump-diffusion model of water in epoxy coating is unraveled. The results obtained in this work deepen our understanding of the anticorrosion mechanism of GN- and GO-reinforced epoxy coatings.
中文翻译：
石墨烯增强环氧树脂涂料的结构和客体水的动态扩散：分子动力学研究
近来，已经开始越来越多的研究兴趣来研究石墨烯（GN）或氧化石墨烯（GO）增强的环氧涂料以防腐蚀。然而，几乎没有任何研究致力于在分子水平上研究其防腐蚀机理。在这项工作中，首先进行了分子动力学模拟，以研究GN和GO纳米片增强环氧涂料在不同温度下的结构性能。结果表明，引入的GN或GO薄片可以有效地改善环氧涂料的致密性，而高温会增强复合涂料的孔隙率。此外，与GN增强涂层相比，由于氢键和范德华力以及GO薄片中极性基团和环氧分子之间的静电相互作用，产生了更强的界面结合力，因此，GO增强环氧涂料的涂层更加致密。作为一种典型的腐蚀介质，还模拟了客体水在复合涂层中的动态扩散，以评估添加的GO或GN薄片对腐蚀防护的影响。结果表明，添加的GN或GO薄片可作为水扩散的物理屏障，而GO薄片可进一步吸收客体水并限制其运动。最后，揭示了环氧涂料中水的跳跃扩散模型。这项工作中获得的结果加深了我们对GN和GO增强环氧涂料防腐机理的理解。
更新日期：2020-11-25
中文翻译：
石墨烯增强环氧树脂涂料的结构和客体水的动态扩散：分子动力学研究
近来，已经开始越来越多的研究兴趣来研究石墨烯（GN）或氧化石墨烯（GO）增强的环氧涂料以防腐蚀。然而，几乎没有任何研究致力于在分子水平上研究其防腐蚀机理。在这项工作中，首先进行了分子动力学模拟，以研究GN和GO纳米片增强环氧涂料在不同温度下的结构性能。结果表明，引入的GN或GO薄片可以有效地改善环氧涂料的致密性，而高温会增强复合涂料的孔隙率。此外，与GN增强涂层相比，由于氢键和范德华力以及GO薄片中极性基团和环氧分子之间的静电相互作用，产生了更强的界面结合力，因此，GO增强环氧涂料的涂层更加致密。作为一种典型的腐蚀介质，还模拟了客体水在复合涂层中的动态扩散，以评估添加的GO或GN薄片对腐蚀防护的影响。结果表明，添加的GN或GO薄片可作为水扩散的物理屏障，而GO薄片可进一步吸收客体水并限制其运动。最后，揭示了环氧涂料中水的跳跃扩散模型。这项工作中获得的结果加深了我们对GN和GO增强环氧涂料防腐机理的理解。
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