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Pressure-Induced Penetration of Water-Ethanol Mixtures in All-Silica Ferrierite

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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 room-temperature 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.
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Keywords: High-Pressure Synchrotron X-ray Powder Diffraction; Molecular Dynamics Simulations; Si-Ferrierite; Water-Ethanol Separation; Zeolite

Document Type: Research Article

Affiliations: 1: Dipartimento di Scienze della Terra, Università di Torino, via Valperga Caluso 35, Torino, Italy 2: Dipartimento di Scienza e Alta Tecnologia, Università degli Studi dell’Insubria, and INSTM Insubria Research Unit, via Valleggio 9, I-22100 Como, Italy 3: Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e Scienze della Terra, Università di Messina, Viale Ferdinando Stagno d’Alcontres 31, I-98166 Messina S. Agata, Italy 4: Dipartimento di Scienze Chimiche e Geologiche, Università di Modena e Reggio Emilia, via Campi 103, I-41125 Modena, Italy

Publication date: June 1, 2017

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