A detailed theoretical treatment of water adsorption in technologically relevant microporous aluminophosphate with LTA-type pore framework is presented. We use a combination of various methods in molecular modelling (molecular dynamics simulations, density functional theory calculations) to explain relevant experimental observables and to provide a further insight into structural and dynamical properties of the hydrated system. We improve the prediction of water loading at the fully hydrated state of AlPO4-LTA and explain the influence of hydration on the structure of the host. Moreover we show a cruicial role of computational approaches for the correct interpretation of experimentally determined X-ray structure factors. Lastly we demonstrate that water diffusion inside the pores is significantly slower as compared to the bulk conditions and revealing a diffusive behavior of glassy systems.
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