Penetration resistance of g-C3N4/WS2 heterojunction-modified epoxy coating for built heritage protection: Molecular simulation

The preservation of architectural heritage is critically important, and innovative materials are essential for effective protection strategies. In this study, a multiscale computational approach combining density functional theory (DFT) and molecular dynamics (MD) simulations was employed to systematically investigate the barrier mechanisms and protective performance of g-C3N4/WS2 heterojunction-modified epoxy resin (g-C3N4/WS2/EP) nanocomposite coatings. The computational results indicate that the g-C3N4/WS2 heterojunction exhibits good interfacial stability and electronic compatibility, with charge transfer and orbital hybridization occurring between the heterojunction and the epoxy resin. MD simulations reveal that this composite coating reduces the system's free volume (from 24.5 ± 2.5% to 16.1 ± 1.5% under the simulated conditions), delays the permeation of NaCl solution, and enhances the coating's hydrophobicity (simulated water contact angle reaching 108.6°) as well as its adhesion to the metal substrate. Furthermore, the coating's mechanical stability under corrosive conditions is predicted to improve.

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