The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation

Ilya A. Bryukhanov, Andrey A. Rybakov, Alexander V. Larin, Dmitry N. Trubnikov, Daniel P. Vercauteren

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with and without water, and then compared to the corresponding experimental data. Upon the addition of water, the monovalent alkali ion and divalent alkaline earth ion exchanged zeolites presented opposite trends in the elastic modulus. The main contribution to the decrease in the elastic modulus of the alkali ion exchanged zeolites appeared to be a shift of cations from the framework oxygen atoms upon water addition, with the coordination number often remaining the same. The contrasting increase in elastic modulus observed for the divalent (alkaline earth) ion exchanged zeolites was explained by cation stabilization resulting from increased coordination, which cannot be achieved within a rigid zeolite framework without water.

langue originaleAnglais
Numéro d'article68
Nombre de pages12
journalJournal of Molecular Modeling
Volume23
Numéro de publication3
Les DOIs
étatPublié - 1 mars 2017

Empreinte digitale

Zeolites
Aluminosilicates
Discrete Fourier transforms
zeolites
modulus of elasticity
elastic properties
Elastic moduli
Water
Ions
water
Alkalies
alkalies
ions
Cations
cations
Positive ions
Earth (planet)
bulk modulus
coordination number
hydration

Citer ceci

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abstract = "The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with and without water, and then compared to the corresponding experimental data. Upon the addition of water, the monovalent alkali ion and divalent alkaline earth ion exchanged zeolites presented opposite trends in the elastic modulus. The main contribution to the decrease in the elastic modulus of the alkali ion exchanged zeolites appeared to be a shift of cations from the framework oxygen atoms upon water addition, with the coordination number often remaining the same. The contrasting increase in elastic modulus observed for the divalent (alkaline earth) ion exchanged zeolites was explained by cation stabilization resulting from increased coordination, which cannot be achieved within a rigid zeolite framework without water.",
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The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation. / Bryukhanov, Ilya A.; Rybakov, Andrey A.; Larin, Alexander V.; Trubnikov, Dmitry N.; Vercauteren, Daniel P.

Dans: Journal of Molecular Modeling, Vol 23, Numéro 3, 68, 01.03.2017.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation

AU - Bryukhanov, Ilya A.

AU - Rybakov, Andrey A.

AU - Larin, Alexander V.

AU - Trubnikov, Dmitry N.

AU - Vercauteren, Daniel P.

PY - 2017/3/1

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AB - The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with and without water, and then compared to the corresponding experimental data. Upon the addition of water, the monovalent alkali ion and divalent alkaline earth ion exchanged zeolites presented opposite trends in the elastic modulus. The main contribution to the decrease in the elastic modulus of the alkali ion exchanged zeolites appeared to be a shift of cations from the framework oxygen atoms upon water addition, with the coordination number often remaining the same. The contrasting increase in elastic modulus observed for the divalent (alkaline earth) ion exchanged zeolites was explained by cation stabilization resulting from increased coordination, which cannot be achieved within a rigid zeolite framework without water.

KW - Aluminosilicate zeolites

KW - Bulk modulus

KW - DFT

KW - Elastic properties

KW - Water

KW - Young modulus

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