Elucidating the Role of Tetraethylammonium in the Silicate Condensation Reaction from <i>Ab Initio</i> Molecular Dynamics Simulations
Ngoc Lan, Ha T., Nguyen-Hieu Hoang, Nguyễn Thị Vân Anh, Khanh‐Quang Tran, Evert Jan Meijer, Thuat T. Trinh
Abstract
favors the 3-ring and double 3-ring in solution. The results of this study imply that the role of OSDAs is not only important for the host-guest interaction but also crucial for controlling the reactivity of different silicate oligomers during the initial stage of zeolite formation.
Topics & Concepts
TrimerSilicateDimerChemistryRing (chemistry)ZeoliteMolecular dynamicsAb initioReactivity (psychology)TetraethylammoniumComputational chemistryOrganic chemistryCatalysisMedicinePotassiumPathologyAlternative medicineZeolite Catalysis and SynthesisMesoporous Materials and CatalysisCatalysis and Oxidation Reactions