Objective With the increasing need for efficient, energy-saving, and environmentally friendly procedures, adsorbents with tailored structures and tunable surface properties have to be found. To make an informed choice of material for a given application, one must first have knowledge of its adsorption behaviour as a function of molecular composition and morphology. My aim is to provide new insights for material design with a computational investigation of adsorption and diffusion processes in porous materials. As adsorbents I will focus on zeolites because of their high stability and on MOFs because of their structural diversity and versatility. As adsorbates I am interested on chiral molecules such as ibuprofen or limonene (separation of chiral enantiomers), volatile organic compounds –VOCs- (control of VOCs emissions from industrial processes), water, alcohols (solvent dehydration), carbon dioxide and methane (production of cheap and clean fuel from natural gas).The central focus of this research is that computer simulations can be used not only as a screening tool for known structures, but they can also provide structural design guides even before experimental synthesis. My approach is to perform a classical simulation study to identify the effect of the geometry and the chemical composition of the material on storage/release of molecules and on separation of mixtures. The fundamental information that I am planning to obtain from this study will provide the underlying knowledge from a molecular point of view that may guide to the development of more efficient processes, to fine-tune materials for a particular application and also to steer the experimental effort in successful directions. Fields of science natural scienceschemical sciencesinorganic chemistryinorganic compoundsnatural scienceschemical sciencesorganic chemistryvolatile organic compoundsengineering and technologyenvironmental engineeringenergy and fuelsfossil energynatural gasnatural scienceschemical sciencesorganic chemistryalcoholsnatural sciencesmathematicsapplied mathematicsmathematical model Programme(s) FP7-IDEAS-ERC - Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Topic(s) ERC-SG-PE8 - ERC Starting Grant - Products and process engineering Call for proposal ERC-2011-StG_20101014 See other projects for this call Funding Scheme ERC-SG - ERC Starting Grant Coordinator UNIVERSIDAD PABLO DE OLAVIDE Address Carretera de utrera km 1 41013 Sevilla Spain See on map Region Sur Andalucía Sevilla Activity type Higher or Secondary Education Establishments Administrative Contact Marta Mercado (Ms.) Principal investigator Sofia Calero Diaz (Dr.) Links Contact the organisation Opens in new window Website Opens in new window EU contribution No data Beneficiaries (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all UNIVERSIDAD PABLO DE OLAVIDE Spain EU contribution € 1 369 080,00 Address Carretera de utrera km 1 41013 Sevilla See on map Region Sur Andalucía Sevilla Activity type Higher or Secondary Education Establishments Administrative Contact Marta Mercado (Ms.) Principal investigator Sofia Calero Diaz (Dr.) Links Contact the organisation Opens in new window Website Opens in new window Other funding No data
