A cross-scale design approach for sustainable geopolymer concrete materials

Geopolymer concrete has emerged as an environmentally friendly alternative to traditional cement, owing to its dense structure and low-carbon production process. To establish broadly applicable standards for geopolymers, a combined molecular dynamics (MD) - peridynamics (PD) approach has been employed to investigate the mechanical properties of geopolymers, with a particular focus on the influence of nano-scale pores whose diameters ranging from 20 to 80 nm and porosities of 10%, 20%, 30%. The results indicate that pore size and porosity significantly impact the mechanical properties of geopolymers. Notably, Geopolymers with pore diameter of 40-60 nm and porosity of 30% had the worst mechanical properties. These findings demonstrate that cross-scale research methods can guide the optimal design of geopolymers from microscopic principles and lays the foundation for incorporating geopolymer behavior into structural-level simulations and design frameworks.