NAUTILUS - ENergy scAvenging by liqUid InTrusion in Lyophobic poroUs Systems

Scavenging of dissipated energy is one of the societal challenges to increase the efficiency of industrial and recreational activities, which will contribute to reducing the emission of greenhouse gasses without impairing the European growth, two key objectives of the European Green Deal. It has been recently shown that part of the energy involved in the intrusion/extrusion cycle of a liquid in/out of a porous lyophobic system can be transformed into electric current. Thus, mechanical energy dissipated in human activities, e.g. vibrations or damping shocks, can be used to trigger intrusion and be transformed into electric current. However, to achieve this objective one must identify or design porous materials and liquid with a suitable pressure-volume (P-V) intrusion/extrusion cycle. In particular, these lyophobic systems must present a wide hysteresis with intrusion and extrusion pressure in the range of the triggering stimulus. The objective of this project is to perform atomistic simulations investigating the intrusion/extrusion of water and aqueous solutions in/out of metal-organic frameworks to identify the characteristics affecting the P-V cycle that will lead in the future to design suitable materials for energy scavenging according to the process outlined above.