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.
|Early online date||20 Nov 2014|
|Publication status||Published - 17 Apr 2015|
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- 1 Finished
Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
Raithby, P., Burrows, A., Carbery, D., Marken, F., Parker, S., Walsh, A. & Wilson, C.
Engineering and Physical Sciences Research Council
1/11/12 → 30/04/18
Project: Research council
Person: Research & Teaching, Researcher