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

ABSTRACT: 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 (ΔE_a) involved in the dissolution of metakaolinite (MK) silicate units using NaOH and KOH activators. The investigation includes considerations of hydrolyzing oxo-bridging covalent bonds, van der Waals (vdW) interactions, and the influence of water molecules surrounding alkali cations. The study employs the enhanced dimer method within density functional theory (DFT) to propose four models for determining t

SUBMITTER: Izadifar M 

PROVIDER: S-EPMC11411703 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature