Multi-step nucleation of C-S-H: DFT simulation on silicate oligomerization and Si(Qn) evolution dynamics
Xuyan Shen, Pan Feng, Yiwei Zhang, Felipe Basquiroto de Souza, Wenhui Duan
Topics & Concepts
NucleationSilicateDensity functional theoryMolecular dynamicsCalcium silicate hydrateThermodynamicsChemical physicsCondensationKinetic energyHydrateMaterials scienceMonomerChemistryComputational chemistryPhysical chemistryCementPolymerOrganic chemistryPhysicsQuantum mechanicsMetallurgyConcrete and Cement Materials ResearchCO2 Sequestration and Geologic InteractionsMagnesium Oxide Properties and Applications