RASPA
Towards more efficient materials for technological processes
| Coordinatore | UNIVERSIDAD PABLO DE OLAVIDE
Spiacenti, non ci sono informazioni su questo coordinatore. Contattare Fabio per maggiori infomrazioni, grazie. |
| Nazionalità Coordinatore | Spain [ES] |
| Totale costo | 1˙369˙080 € |
| EC contributo | 1˙369˙080 € |
| Programma | 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) |
| Code Call | ERC-2011-StG_20101014 |
| Funding Scheme | ERC-SG |
| Anno di inizio | 2012 |
| Periodo (anno-mese-giorno) | 2012-01-01 - 2016-12-31 |
Partecipanti
| # | ||||
|---|---|---|---|---|
| 1 |
UNIVERSIDAD PABLO DE OLAVIDE
Organization address
address: Carretera de Utrera Km1 contact info |
ES (SEVILLA) | hostInstitution | 1˙369˙080.00 |
| 2 |
UNIVERSIDAD PABLO DE OLAVIDE
Organization address
address: Carretera de Utrera Km1 contact info |
ES (SEVILLA) | hostInstitution | 1˙369˙080.00 |
Mappa
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Obiettivo del progetto (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.'