The structural evolution of amorphous aluminosilicates at the mesoscale (~ 1 to 100 nm) is important for a range of technological processes, including the formation of low-CO<sub>2</sub> cements (e.g., alkali-activated materials (AAMs)) and zeolite synthesis. However, our understanding of the mesoscale morphology of AAMs and related amorphous aluminosilicate gels is severely limited, especially the development of the three-dimensional aluminosilicate network and nanoscale porosity. This study investigates the structural changes that occur during the formation of sodium and calcium aluminosilicate gels at the mesoscale by utilizing a coarse-grained Monte Carlo (CGMC) modeling technique that exploits density functional theory (DFT) calculations. The model simulates the reaction of an aluminosilicate-rich particle in a highly alkaline solution, and therefore has the potential to elucidate the impact of chemical composition and particle morphology on the formation of the aluminosilicate-rich gels. Analysis of the CGMC simulations provides quantitative information on the particles/clusters throughout the reaction, together with pore solution chemical composition and porosity development. Hence, this simulation approach centered at the mesoscale provides crucial information inaccessible using experiments on the structural evolution of amorphous aluminosilicates, which will aid in our development of sustainable cementitious materials and related systems.

Modeling the formation of sodium and calcium aluminosilicate gels at the mesoscale using coarse-grained Monte Carlo

253rd National Meeting (2017)

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