Molecular Modeling of Univalent Cation Exchange in Zeolite N

Vinuthaa Murthy, Monireh Khosravi, Ian Mackinnon

Research output: Contribution to journalArticleResearchpeer-review

Abstract

Molecular dynamics simulations are used to investigate the hydration energy and ion-exchange properties of a synthetic zeolite, zeolite N with composition |K10(H2O)8Cl2|[Al12Si12O40]. The exchange of K+ ions with univalent ions such as NH4+, Na+, Rb+, and Cs+ is investigated under a range of simulation conditions using a three-dimensional membrane in an electrolyte box containing explicit water molecules. Hydration energy calculations indicate that zeolite N prefers eight water molecules per cage, which is consistent with X-ray and neutron diffraction determination of the structure. Ion density profiles and calculated self-diffusion coefficients show that univalent ion exchange by zeolite N is selective toward NH4+ in preference to other ions. The methodology used here to simulate the uptake of ions from an electrolyte within the zeolite N membrane produces results that are consistent with experimental data and implements a low computational overhead.
Original languageEnglish
Pages (from-to)10801-10810
Number of pages10
JournalThe Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
Volume122
Issue number20
Early online date27 Apr 2018
DOIs
Publication statusPublished - 24 May 2018

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Zeolites
Molecular modeling
Cations
Ion exchange
Positive ions
Ions
cations
ions
Hydration
Electrolytes
hydration
Membranes
Molecules
electrolytes
Water
membranes
Neutron diffraction
Molecular dynamics
water
neutron diffraction

Cite this

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title = "Molecular Modeling of Univalent Cation Exchange in Zeolite N",
abstract = "Molecular dynamics simulations are used to investigate the hydration energy and ion-exchange properties of a synthetic zeolite, zeolite N with composition |K10(H2O)8Cl2|[Al12Si12O40]. The exchange of K+ ions with univalent ions such as NH4+, Na+, Rb+, and Cs+ is investigated under a range of simulation conditions using a three-dimensional membrane in an electrolyte box containing explicit water molecules. Hydration energy calculations indicate that zeolite N prefers eight water molecules per cage, which is consistent with X-ray and neutron diffraction determination of the structure. Ion density profiles and calculated self-diffusion coefficients show that univalent ion exchange by zeolite N is selective toward NH4+ in preference to other ions. The methodology used here to simulate the uptake of ions from an electrolyte within the zeolite N membrane produces results that are consistent with experimental data and implements a low computational overhead.",
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Molecular Modeling of Univalent Cation Exchange in Zeolite N. / Murthy, Vinuthaa; Khosravi, Monireh ; Mackinnon, Ian.

In: The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, Vol. 122, No. 20, 24.05.2018, p. 10801-10810.

Research output: Contribution to journalArticleResearchpeer-review

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T1 - Molecular Modeling of Univalent Cation Exchange in Zeolite N

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AU - Mackinnon, Ian

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AB - Molecular dynamics simulations are used to investigate the hydration energy and ion-exchange properties of a synthetic zeolite, zeolite N with composition |K10(H2O)8Cl2|[Al12Si12O40]. The exchange of K+ ions with univalent ions such as NH4+, Na+, Rb+, and Cs+ is investigated under a range of simulation conditions using a three-dimensional membrane in an electrolyte box containing explicit water molecules. Hydration energy calculations indicate that zeolite N prefers eight water molecules per cage, which is consistent with X-ray and neutron diffraction determination of the structure. Ion density profiles and calculated self-diffusion coefficients show that univalent ion exchange by zeolite N is selective toward NH4+ in preference to other ions. The methodology used here to simulate the uptake of ions from an electrolyte within the zeolite N membrane produces results that are consistent with experimental data and implements a low computational overhead.

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