Activation energy of aluminate dissolution in metakaolin: MLFF-accelerated DFT study of vdW and hydration shell effects
Mohammadreza Izadifar, Neven Ukrainczyk, Klara Schönfeld, Eduardus Koenders
Abstract
This research focused on calculating the atomistic activation energy (Δ E a ) for aluminate dissolution using MLFF based on DFT, applying the improved dimer method (IDM) under far-from-equilibrium conditions.
Topics & Concepts
MetakaolinDissolutionShell (structure)Materials scienceAluminateChemical engineeringActivation energyChemistryComposite materialPhysical chemistryCementEngineeringGlass properties and applicationsConcrete and Cement Materials ResearchThermal and Kinetic Analysis