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.
Pressure-induced penetration of water-ethanol mixtures in all-silica ferrierite
Fois, Ettore;Tabacchi, Gloria
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2017-01-01
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.