Molecular simulation of water adsorption in Metal-Organic Frameworks

In this project, we use molecular simulations to explore adsorption of water in Metal-Organic Frameworks (MOFs). MOFs are crystalline porous materials with promising properties for adsorption applications, such as carbon capture, energy storage and catalysis. They possess high surface area and porosity and their properties can be tuned by judicious selection of the building components constituting their structure. The way how MOFs interact with water is important for their use in carbon capture applications and to assess their stability in humid condititions.

The objective of the current research project is to understand how MOFs interact with water by generating water adsorption isotherms and by creating Machine Learning approaches to classify them as hydrophobic and hydrophilic materials.