There are numerous natural and industrial processes that occur in aqueous environments where solution speciation and interactions between various monomeric species are known to influence nucleation and growth events, including formation of zeolites and cements, and biomineralization. Although a significant amount of research has been performed on the solution speciation of alkali aluminosilicates (i.e., zeolites) and calcium carbonates, systems involving calcium silicates or calcium aluminosilicates (i.e., cements) remain relatively unexplored. Here, using density functional theory, we simulate the fundamental solution-based building blocks of cement hydrates and their propensity to form larger complexes as assessed from Gibbs free energies of chemical reactions characteristic of the formation of calcium-silicate-hydrate, calcium-alumino-silicate-hydrate and sodium-containing calcium-alumino-silicate-hydrate gels. By accurately simulating the high pH pore solution chemistry in Portland cements and related systems, along with discrete solvation of the species, we discover and discuss the dominant early stage mechanisms controlling gel formation in these systems.

Dominant reactions and potential reaction pathways in the CaO-(Na2O)-SiO2-(Al2O3)-H2O system prior to nucleation and growth

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.