Protocols for atomistic modeling of water uptake into zeolite crystals for thermal storage and other applications

We report numerical protocols for describing the water uptake process into microporous materials, with special emphasis on zeolite crystals. A better understanding and more predictive tools of the latter process are critical for a number of modern engineering applications ranging from the optimization of loss free and compact thermal storage plants up to more ecient separation processes. Water sorption (and desorption) is indeed the key physical phenomenon to consider when designing several heat storage cycles, whereas water infiltration is to be studied when concerned with sieving through microporous materials for manufacturing selective membranes (e.g. water desalination by reverse osmosis). Despite the two quite different applications above, in this article we make an effort for illustrating a comprehensive numerical framework for predicting the engineering performances of microporous materials, based on detailed atomistic models. Thanks to the nowadays spectacular progresses in synthesizing an ever increasing number of new materials with desired properties such as zeolite with various concentration of hydrophilic defects, we believe that the reported tools can possibly guide engineers in choosing and optimizing innovative materials for (thermal) engineering applications in the near future.