Monte Carlo simulation of interfacial adhesion between geopolymer binders and mineral aggregates

Silico-aluminophosphate and alkali-aluminosilicate geopolymers are increasingly popular as a green alternative to traditional Portland cement concrete used in the construction industry. In geopolymer concretes and mortars, the aggregate-matrix interface plays a major role in the fracture mechanisms. The adhesion strength between the mineral aggregate and the geopolymer matrix is mainly determined by the chemical nature of the components of the aggregate-geopolymer interface. However, this aspect remains insufficiently studied. Therefore, we used a Monte Carlo simulation to investigate adhesive behavior and interfacial interaction mechanisms of a cyclic aluminosilicate oligomer forming the structure of a geopolymer gel with mineral aggregates. The study determined the low-energy equilibrium configurations of the structure of oligomers adsorbed on the surface of quartz, calcite, albite, and microcline, as well as the adsorption energies