Adhesion Performance of Ettringite at the Interface with Silane and GO/Silane: Insights into Molecular Dynamics Simulations

[Image: see text] The application of silane in sulfoaluminate cement repair materials can improve its waterproof, permeability, freeze–thaw, and other properties, but it would reduce the mechanical properties of sulfoaluminate cement-based materials, making it unable to better meet the engineering requirements and durability indices. The modification of silane with graphene oxide (GO) can effectively address this issue. However, the failure mechanism of the interface between silane and sulfoaluminate cement-based materials and the modification mechanism of GO remain unclear. In this paper, the interface-bonding mechanical models of isobutyltriethoxysilane (IBTS)/ettringite and GO-IBTS/ettringite are established by molecular dynamics method to study the source of interface-bonding properties of IBTS, GO-IBTS, and ettringite, as well as the failure mechanism of interface bonding, to reveal the mechanism of GO-modifying IBTS to improve the interface-bonding properties of IBTS and ettringite. This study finds that the bonding properties of the IBTS, GO-IBTS, and ettringite interface are derived from the amphiphilic nature of IBTS, which can only produce unilateral bonding with ettringite, thus becoming a weak link in interface dissociation. The double-sided nature of GO functional groups enables GO-IBTS to interact well with bilateral ettringite, thus enhancing the interface-bonding properties.