Multi-scale modeling and experimental investigations of geopolymeric gels at elevated temperatures

Geopolymers are an emerging class of cementitious binders formed by aluminum–silica rich activating materials. Experimental results indicate that geopolymer concrete is relatively stable at elevated temperatures, and could be possibly utilized in applications such as nozzles, aspirators and refractory linings. Geopolymer grouts with a Si:Al ratio of about 2:1 exhibited superior performance at elevated temperatures than lower geopolymer grouts, with lower Si:Al ratio. Sodium-alumino-silicate-hydrate and potassium-alumino-silicate-hydrate are primary products of geopolymer gels, and models of those systems were investigated using density functional theory, molecular mechanics and molecular dynamics in order to elucidate their behavior at different temperatures and varying Si:Al ratios.