Atomistic insights into the hydration behavior of N-A-S-H Gel via Ca2+ substitution: A molecular dynamics simulation study
Y.Z. Cui, Siwei Chen, Lin Li, Xinquan Wang, Jiaying Liu
Topics & Concepts
ReaxFFMolecular dynamicsCalciumMaterials sciencePolymerizationChemical physicsPorosityChemical engineeringCalcium CompoundsNanostructureElectrostaticsNanoscopic scaleCrystallographyChemistryBond lengthMonomerElectromagnetic shieldingShielding effectMolecular geometryThermodynamicsAerogels and thermal insulationHydrogels: synthesis, properties, applicationsSilicone and Siloxane Chemistry