We
identified computationally a number of hydration-induced structural
phases of the SAPO-34 zeolite, possessing different energetic characteristics
as revealed by density functional theory calculations and exhibiting
different adsorption thermodynamics, thereby explaining previous experimental
findings. The successive transitions between phases A, B, C, D, and
E, sorted in terms of increasing stability (decreasing chemical potential),
were proved to give rise to hysteresis loops that appeared during
the water desorption isotherm for various temperatures. Our sorbate
water molecular dynamics simulations are in agreement with previous
pulsed-field gradient NMR results and showed that the sorbate diffusivity
rises with increasing loading because of a decrease of the free energy
barrier for surmounting the sorbent windows, which are being primarily
water-populated. Moreover, we found that the phase-dependent water
diffusivity decreases for all loadings as a result of the gradual
reduction in width of the aforesaid apertures upon transitioning from
phase A to E.