Dynamics of confined water and its interplay with alkali cations in sodium aluminosilicate hydrate gel: insights from reactive force field molecular dynamics
Gideon A. Lyngdoh, Rajesh Kumar, N. M. Anoop Krishnan, Sumanta Das
Abstract
distribution of the structures indicates significant depolymerization of N-A-S-H structure with increasing water content. Increased conversion of Si-O-Na network to Si-O-H and Na-OH components with an increase in water content helps explain the alkali-leaching issue in fly ash-based geopolymers observed macroscopically. Overall, the results in this study can be used as a starting point towards multiscale simulation-based design and development of durable geopolymers.
Topics & Concepts
Molecular dynamicsAluminosilicateAlkali metalSodium aluminosilicateHydrateForce field (fiction)ChemistryChemical physicsDynamics (music)SodiumField (mathematics)Inorganic chemistryComputational chemistryOrganic chemistryCatalysisPhysicsQuantum mechanicsPure mathematicsMathematicsAcousticsSpectroscopy and Quantum Chemical StudiesMethane Hydrates and Related PhenomenaBiofield Effects and Biophysics