title: Flexibility windows in faujasite with explicit water and methanol extra-framework content.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Bath, BA2 7AY, UK. s.a.wells@bath.ac.uk.
authors.forename: Stephen A
authors.initials: SA
authors.lastname: Wells
authors.forename: Ka Ming
authors.initials: KM
authors.lastname: Leung
authors.forename: Peter P
authors.initials: PP
authors.lastname: Edwards
authors.forename: Asel
authors.initials: A
authors.lastname: Sartbaeva