Ab initio metadynamics simulations on the formation of calcium silicate aqua complexes prior to the nuleation of calcium silicate hydrate
Yunjian Li, Hui Pan, Zongjin Li
Topics & Concepts
Calcium silicate hydrateSilicateCalcium silicateChemistryNucleationOctahedronMetadynamicsAb initioCrystallographyHydrateCalciumInorganic chemistryPhysical chemistryMolecular dynamicsComputational chemistryCrystal structureMaterials scienceCementOrganic chemistryMetallurgyComposite materialCalcium Carbonate Crystallization and InhibitionCO2 Sequestration and Geologic InteractionsMethane Hydrates and Related Phenomena