Metal-organic frameworks (MOFs) are a versatile class of materials with enormous potential in a wide variety of applications. Molecular simulations offer unprecedented opportunities to study these materials and optimise their properties to target a specific application. In this talk, I will focus on recent computational work from my group focused on the UiO-66 MOF in the context of atmospheric water harvesting and catalytic plastic recycling.
First, I will discuss our recent work on the interaction between UiO-66 MOFs and water. Experimental results have shown that UiO-66 MOFs can be used to harvest clean water from the air and functional groups as well as defects can enhance their performance. Our study uses molecular dynamics simulations to understand how the pore filling process is affected by these features thus helping identify key design principles to maximise this MOF’s water harvesting performance.
In the second part of my talk, I will focus on our current efforts to understand how UiO-66 MOFs can be used as catalysts for recycling polyolefin plastics via pyrolysis. Defects have proven to improve performance also in the context of this application. We use molecular dynamics simulations to understand the effect of critical factors such as polymer chain length, temperature, and defects on the diffusion of the polymers in the MOF pores and their ability to reach the catalytic sites.