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
;
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.
2017
http://www.ingentaconnect.com/contentone/asp/asl/2017/00000023/00000006/art00238
High-pressure synchrotron X-ray powder diffraction; Molecular dynamics simulations; Si-Ferrierite; Water-ethanol separation; Zeolite; Health (social science); Computer Science (all); 3304; Mathematics (all); 2300; Engineering (all); Energy (all)
Arletti, Rossella; Fois, Ettore; Tabacchi, Gloria; Quartieri, Simona; Vezzalini, Giovanna
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/2067757
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