文献类型：期刊文献

英文题名：Studying how changes in the structure caused by hydrogen bonding affect the corrosion resistance of polybenzoxazine-based coatings using molecular dynamics simulations

作者：Li, Chenpei[1];Zhou, Zhou[1];Lin, Sentao[1];Meng, Xin[1];Liu, Juan[2];Zhou, Changlu[1]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai Key Lab Multiphase Mat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Res Ctr Anal & Test, Shanghai 200237, Peoples R China

年份：2024

卷号：192

外文期刊名：PROGRESS IN ORGANIC COATINGS

收录：;EI(收录号：20241816011220);WOS:【SCI-EXPANDED(收录号:WOS:001237134400001)】；

基金：The authors acknowledge the National Natural Science Foundation of China (22278139, 21978086) , Shanghai Key Laboratory of Multi-phase Materials Chemical Engineering (MMCE2023002) , Shanghai Municipal Science and Technology Commission (21520761100) , the Open Project of State Key Laboratory of Chemical Engineering (SKL-ChE-21C07) , and the Fundamental Research Funds for the Central Universities.r of China (22278139, 21978086) , Shanghai Key Laboratory of Multi-phase Materials Chemical Engineering (MMCE2023002) , Shanghai Municipal Science and Technology Commission (21520761100) , the Open Project of State Key Laboratory of Chemical Engineering (SKL-ChE-21C07) , and the Fundamental Research Funds for the Central Universities.

语种：英文

外文关键词：Benzoxazine; Corrosion protection; Hydrogen bonding; Molecular dynamics simulations

摘要：Polybenzoxazine (PBz) based coatings were prepared using designed PBz monomers for corrosion protection. The structure and properties of poly(MPM) and poly(POPM) coatings deriving from PBz monomer with methyl group and phenoxy group, respectively, were fully investigated by Fourier transform infrared spectroscopy, water contact angle measurements and electrochemical impedance spectroscopy. For the two crosslinking coating systems, the poly(POPM) coating, with a lower intermolecular hydrogen bonding ratio of 9.7 %, exhibited better hydrophobicity, stability, and corrosion resistance. This is evidenced by a water contact angle (WCA) exceeding 94 degrees (90 degrees for poly(MPM) system) and a charge-transfer resistance surpassing 1 G Omega cm 2 (1 M Omega cm 2 for poly(MPM) system) even after 30 days of immersion in a 3.5 wt% NaCl solution. The distinct performance in corrosion resistance performance between the two systems can be attributed to structural changes arising from hydrogen bonding, which were extensively investigated through solubility parameters calculation and molecular dynamics simulations in this study. The results show that the prevalence of intra-hydrogen bonding in the poly(POPM) coating lead to a more compact structure and enhanced hydrophobicity against water, thereby enhancing the barrier ability of PBz based coatings against the penetration of corrosive substances.