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.