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Understanding the role of silane pretreatments in an organic coating system. Part 2: a study of molecular dynamics simulation

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Abstract

In the second part of this work, silane-pretreated epoxy coatings on aluminum substrate are theoretically studied by molecular dynamics simulation. The results show that (3-glycidoxypropyl)-trimethoxysilane (GPTMS) provides improved interaction energy for aluminum and epoxy interface and thus ensures satisfactory adhesion. Water diffuses fastest and slowest across the interface of bis-1,2-(triethoxysilyl)ethane (BTSE)- and GPTMS-pretreated painting systems, respectively, suggesting that BTSE has the worst and GPTMS provides the best capability for constructing a reliable interface among the selected painting systems. The existence of both silane pretreatments improves the resistance of structure relaxation of the epoxy polymer chain to water penetration.

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Acknowledgments

This work was supported by National Key R&D Program of China (2017YFB1200800), NSF of China (Nos. 51371159 and 51671174), and Zhejiang Provincial NSF (LZ17E010001). J.-M. thanks Dr. Qiong Feng for valuable discussion.

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Authors and Affiliations

  1. Department of Chemistry, Zhejiang University, Hangzhou, 310027, China

    Xiao-Xin Wang, Hong-Li Fu, Ying-Chun Liu & Ji-Ming Hu

  2. College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, 310014, China

    Mei-Yan Jiang

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  1. Xiao-Xin Wang
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Wang, XX., Fu, HL., Jiang, MY. et al. Understanding the role of silane pretreatments in an organic coating system. Part 2: a study of molecular dynamics simulation. J Coat Technol Res 16, 971–981 (2019). https://doi.org/10.1007/s11998-019-00183-9

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