Diffusion of Large Polymers Molecules in Metal-Organic Frameworks


Metal-Organic Frameworks (MOFs) is class of nanoporous materials that has recently started to find use in many applications, such as gas separation, gas storage, catalysis and others. In these applications molecular transport plays quite often a critical role. A good body of work has been done on the subject of light gases diffusion in MOFs. But more heavy molecules behaviour exhibits some previously unseen effects because the intermolecular interactions start to play more decisive role compared to interactions between molecules and frameworks. Among other things, we deal with the effects of phase transitions, and how they are affected by MOF pore geometry.

The main investigation instruments of this research projectare Molecular Simulation techniques: Molecular Dynamics and Monte Carlo Method.