HydroMOF - Rational design of hydrophobic MOFs for energy applications

ID Call: HORIZON-MSCA-2024-PF-01 MSCA Postdoctoral Fellowships

Sapienza's role in the project: Host Institution

Supervisor: Alberto Giacomello

Fellow: Antonio Tinti

Department: Mechanical and Aerospace Engineering

Project start date: April 1, 2026

Project end date: March 31, 2029

Abstract:

Metal Organic Frameworks (MOFs) represent a class of nanoporous materials that is propelling groundbreaking innovation in fields that include catalysis, gas capture and storage. The success of MOFs hinges on the possibility to tailor, based on technological demand, the properties of their cavities, with a versatility that results from the combinatorial variety of their modular, molecularly-precise structures. Recently hydrophobic MOFs are becoming increasingly popular in energy devices that exploit pressure cycles to force water to intrude and extrude the material’s cavities. Different MOFs display different Intrusion/Extrusion (IE) behaviors enabling a variety of applications that range from mechanical energy storage to vibration damping and impact absorption. IE of liquids, unlike gas adsorption, is a complex phenomenon associated to the cavity-by-cavity motion of a liquid front determined by the metastability of wet and dry cavities, a datum that is only accessible via expensive molecular simulations. This vast complexity has so far prevented a first-principle design of IE materials, with only a handful of MOFs currently being exploited for IE. Addressing these challenges HydroMOF sets to enable the rational design of IE MOFs. This is achieved first via the creation of WetNet, a physically-informed machine learning model able to predict the stability of water inside the cavities of database MOFs. Circumventing the need for case-by-case free energy simulations WetNet enables the screening of thousands of MOFs yielding designs tailored around specific applications. At a later stage molecular insight will inform original lattice models able to simulate actual IE cycles through realistic MOF cavity networks, unprecedentedly encompassing non-equilibrium, finite-size and disorder-related effects. Through these advances HydroMOF’s impact extends beyond IE, opening new avenues in the design of liquid+reticular material devices and in the study of nanoconfined water.