Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions: Ab Initio Quantum Mechanical Investigation

This study employs computational chemistry to investigate the detailed mechanisms behind the dissolution of thermally activated clays, which are emerging as promising supplementary cementitious materials (SCM) for enhancing concrete properties and reducing carbon footprint. Specifically, the study employs a first-principles methodology for obtaining activation energies (Δ