Pressure-induced penetration of water-ethanol mixtures in all-silica ferrierite

The all-silica synthetic zeolite Si-FER has been compressed using ethanol/water mixture as pressure transmitting medium (PTM). Analysis of the diffraction data indicates that both components of the PTM penetrate into the zeolite cavities. First-principles molecular dynamics simulations were performed to explore the roomtemperature behavior of the Si-FER/ethanol/water system. The results suggest that the organic molecules tend to form hydrogen bonded dimers, which may also be hydrogen bonded to water molecules.