Royal Society of Chemistry, Dalton Transactions, 13(44), p. 5978-5984
DOI: 10.1039/c4dt03150d
Full text: Unavailable
We present geometric simulations on a zeolite framework (faujasite) with extraframework 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 cages in a maximally expanded framework lack the flexibility to adapt to bulky contents such as a combination of methanol and water molecules. Our simulations suggest a reinterpretation of extraframework content nominally refined as water sites in compression experiments.