- Inorganic chemistry not elsewhere classified
- Chemistry of clusters, colloids and nanomaterials
- Solution chemistry
- Statistical mechanics in chemistry
- Theoretical and computational chemistry not elsewhere classified
Despite their large commercial importance, zeolite formation is poorly understood due to the complex, heterogeneous nature of traditional synthesis. COK-KAT (KU Leuven) recently reported a novel synthesis path via hydrated silicate ionic liquids (HSILs), completely homogeneous, inorganic liquids which yield zeolites at moderate conditions. HSILs are severely subhydrated, room temperature alkali-silicate melts consisting of small oligomers. Water is not present as bulk, but as a ligand to the ionic species. HSILs are very stable, until addition of aluminate triggers nucleation and zeolite growth even at room temperature (~6 months) or within minutes at 180°C. The unique properties of HSILs allow for development of a reactive molecular model for aluminosilicate chemistry at the Center for Molecular Modeling (CMM , Ghent University), which can be carefully tested against detailed experimental results obtained at COK-KAT. As zeolite formation involves successive condensation reactions, reactive neural network potentials will be trained on high-level DFT-D data to be used in large-scale molecular dynamics simulations. To minimize the amount of expensive DFT-D calculations, an active learning scheme will be employed. Enhanced sampling methods will be used to efficiently explore the free energy surface. This, in combination with detailed experimental insight, will lead to a better understanding of the relationship between HSIL composition and the experimentally observed topology.