Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 10801-10810 |
| Number of pages | 10 |
| Journal | The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter |
| Volume | 122 |
| Issue number | 20 |
| Early online date | 27 Apr 2018 |
| DOIs | |
| Publication status | Published - 24 May 2018 |
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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 journal › Article › Research › peer-review
TY - JOUR
T1 - Molecular Modeling of Univalent Cation Exchange in Zeolite N
AU - Murthy, Vinuthaa
AU - Khosravi, Monireh
AU - Mackinnon, Ian
PY - 2018/5/24
Y1 - 2018/5/24
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=85046533062&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.7b12241
DO - 10.1021/acs.jpcc.7b12241
M3 - Article
VL - 122
SP - 10801
EP - 10810
JO - The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
JF - The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
SN - 1932-7447
IS - 20
ER -