I am a phD student, working with Dr. S. Calero, at the University Pablo de Olavide, since last year.

 

             Our work is focused in adsorption, storage and, therefore, of separation processes of the components of natural gas and air in metal-organic frameworks (MOFs). MOFs are nanoporous crystalline structures composed of metallic atoms linked by organic ligands. Creating three-dimensional structures with a lot of cavities and high porosity. We use advanced methods of Molecular Simulation to study these systems.

 

             In theses pictures we can see the adsorption of carbon dioxide and methane at 298 K in the Cu-BTC structure at low pressure (Figure A) and at high pressure (Figure B). In blue, methane molecules are represented, and in red the molecules of CO₂. At low pressures, the adsorption of the two kinds of molecules takes place in the center of the octahedron while at high pressure, this adsorption is preferably in the center of the large cages.

Figure A. Adsorption of CO₂ and methane at low pressure.

Figure B. Adsorption of CO₂ and methane at high pressure.