Projects per year
We present geometric simulations on a zeolite framework (faujasite) with extra-framework methanol and water contents explicitly present. We distinguish the intrinsic flexibility window of the framework from the newly defined extrinsic window limited by host-guest steric interactions. The extrinsic flexibility window can be limited not only in compression, but also in expansion, as the beta-cages in a maximally expanded framework lack the flexibility to adapt bulky contents such as a combination of methanol and water molecules. Our simulations suggest a reinterpretation of extra-framework content nominally refined as water sites in compression experiments.
Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
1/11/12 → 30/04/18
Project: Research council
Wells, S. A., Leung, K. M., Edwards, P. P., & Sartbaeva, A. (2015). Flexibility windows in faujasite with explicit water and methanol extra-framework content. Dalton Transactions , 44(13), 5978-5984. https://doi.org/10.1039/C4DT03150D