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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