Road-based transportation is fuel-inefficient because up to ca. two-thirds of the fuel energy is lost through, e.g., waste heat and mechanical vibrations. Meeting the EU’s Green Deal implies finding new materials and processes that reuse this waste energy, e.g., by converting it into electricity to power onboard systems or car batteries. To reach this ambition, we investigate herein the design of shock absorption systems leveraging the forced intrusion of aqueous solutions in hydrophobic porous zeolitic imidazolate frameworks (ZIFs). While this process absorbs mechanical shocks and converts them into electric energy, fundamental insight into the atom-level phenomena occurring during the process is lacking, preventing their rational design.

This project combines state-of-the-art atomistic simulations and experiments to overcome this challenge and screen the absorption efficiency of the wide versatility of {liquid+ZIF} systems, thereby unravelling the microscopic processes at play. We consider a diverse set of hydrophobic ZIFs and aqueous solutions and include surface effects to obtain insight into the atomic parameters determining the {liquid+ZIF} absorption efficiency. This in-depth information will help us to derive a macroscopic model to mimic the full intrusion phenomenon in silico and predict the best {liquid+ZIF} candidates for this process, which we will test experimentally with a dedicated setup mimicking both quasi-static and realistic high-rate mechanical shocks.