The main aim of our research  is to assess the performance of a new group of nanoporous materials,  metal organic frameworks (MOFs) which are constructed from organic ligands and metal cations, in energy and biomedical applications. These materials have gained significant attention due to their superior properties including permanent porosity, chemical functionality and structure-tunability.

We mainly focus on energy applications of MOFs for storage of gases (CO2, H2, CH4 and N2) and CO2 separation from CO2/CH4, CO2/N2 and CO2/H2 mixtures. The separation of CO2 from natural gas, which is composed of mainly CH4 (75-90%), has significant importance in large-scale industrial applications since CO2 causes pipeline corrosion and decreases the energy content of the natural gas. CO2/H2 separation is also important for hydrogen recovery from plants and refineries during pre-combustion of fossil fuels whereas CO2/N2 separation is essential for flue gas separation after post-combustion of fuel.

We also investigate the potential of MOFs in biomedical applications. Dynamic properties of drug molecules and drug storage capacities of bio-MOFs are determined using atomically detailed simulation techniques. Our current research includes investigations of the synergistic effects of drugs in MOFs. Co-delivery of chemotherapeutic agents and their controllable release have significant effect on the treatment of certain cancers. Developing new bio-compatible hosts showing high drug storage capacities for controlled drug release is the milestones in the research of current porous materials. This motivation facilitates the molecular modeling studies focusing on the identification of the interactions between hosts and drug molecules.

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