Artificial-Intelligence Driven Discovery of Novel Metal Organic Frameworks as Optimal Water Sorbents for Autonomous Humidity Control Systems

• Applicant: Dr. Holger-Dietrich Saßnick
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Theoretical Condensed Matter Physics
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 561059489

The building sector has a huge impact on the goal of meeting the Green Deal’s objectives with a climate-neutral economy by 2050 within the EU, as it demands up to 40% of the global energy consumption. Specifically, dehumidifiers and air conditioning systems are notoriously energy-expensive, exacerbating the strain on already overburdened power grids and contributing significantly to greenhouse gas emissions. The integration of porous materials that act as autonomous humidity control systems by taking up and releasing water at specific humidity thresholds is becoming a key feature of next-generation HVAC (Heating, Ventilation, and Air Conditioning) solutions and is detrimental to reduce the energy footprint of these devices. Metal organic frameworks (MOFs), a class of materials built up from metal nodes interconnected via organic molecules, have been in the limelight of research in recent years. Since the material’s properties can be tailored by interchanging their constituent building blocks, they are ideal candidates to be used in HVAC devices. However, expensive trial-and-error approaches have so far only been able to explore a minute fraction of the huge chemical space of hundreds of thousands of resolved crystals for this application. Herein, we propose an unprecedented, computational strategy to discover a new generation of materials with exceptional performance for this application. By leveraging state-of-the-art high-throughput computational screening and artificial intelligence techniques, we aim to design robust, sustainable, and non-toxic MOF materials capable of self-regulating indoor humidity.

• DFG Programme: WBP Fellowship
• International Connection: France
• Host: Professor Guillaume Maurin, Ph.D.