Interfacial characteristics and mechanical behaviors of geopolymer binder with steel slag aggregate: Insights from molecular dynamics

Molecular dynamics simulation of the initial stage induction of alkali-activated aluminosilicate minerals

“…Many scholars have investigated geopolymers using MD simulation methods to explore the mechanism of action at the nano level, which is widely recognized in the industry. Tian et al 24 employed the MD method to investigate the interfacial behavior of geopolymers and discovered that hydrogen bonding affects the interfacial adsorption of water molecules. Furthermore, the formation of complex ion clusters between metal ions and water molecules enhances interfacial bonding, resulting in improved tensile and shear strength.…”