Combining Molecular Dynamics Simulations with QENS to improve the current water models for understand the dynamics of water molecules in NaX

The structure and dynamics of water molecules in the presence of non-trivial confinement in porous systems has always created a lot of interest, both from an experimental and theoretical point of view. Specifically, inorganic materials used as hosts of small guest molecules are important for industrial and environmental applications. In the case of NaX, which have industrial application, several studies have been carried out with the objective of obtaining more clues about how the behaviour of the confined water is. We propose to employ QENS to measure the diffusivity of H2O within the faujasite NaX holes as a function of water content at three different temperatures and compare and test the accuracy of current water models.