The effect of interfacial charge distributions and terminations in LTA zeolites.

We have investigated the effect of termination and charge distribution on water structuring, density and rate of loading in Linde Type A (LTA) zeolites via Molecular Dynamics methods. We also examined the consequences of compensating for the interfacial charge imbalance within the zeolite-bulk region. The results showed that termination plays a secondary role compared to the effect of charge distribution for all of investigated properties. Furthermore, small changes in bulk zeolite framework charges have profound impact on the dynamics of water molecules crossing from one zeolite cavity to another. It was also observed that the rate of loading was directly affected by the interfacial charge distribution. [ABSTRACT FROM AUTHOR]