This activity aims to perform the analysis and simulation of the kinetics of storage, extraction and diffusion of molecules and H atoms in solid and liquid materials with state-of-the-art methods, and the results will be used to evaluate the best conditions for the use of innovative materials for H storage.

This activity proposes to implement a reference model for computer simulation of storage of H2 which takes into account the role of molecular excited states. Different materials will be studied as possible candidates (intermetallic compounds, hydrides, organic liquids, nanotubes) in accordance with the existing practice in industrial applications or proposing alternative materials. The study will look at the formation of H2 in excited states starting from the interaction between a gas of atomic hydrogen and hydride ions, its diffusion in the material, and the in situ formation of excited molecular states of H2 in specific storage materials. These hydrogen-rich compounds are commonly called chemical hydrides and the most accredited between them in industrial chemistry of the storage of hydrogen are the alkali hydrides, sodium borohydride, and organic liquids such as methanol, methylcyclohexane etc. Nanostructured materials will also be simulated. The main method used in these simulations is molecular dynamics. In the international scene such an approach has recently led to the publication of several papers on important journals, highlighting the growing interest in the computer simulation of materials for hydrogen storage. The strength of this project lies on the fact that for the first time the molecular excited states shall be analysed in such simulations. Further, the mathematical approach will be validated with help of selected experimental test cases provided by and in coordination with ARTES 5.2 4D.024. Once the code has been validated, it shall be applied to a choice of materials used as storers vast and heterogeneous: in this way the simulations will lead to direct and effective cataloging of the storage efficiency of each material, together with new suggested alternative ones.