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 (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
- natural sciences chemical sciences inorganic chemistry inorganic compounds
- natural sciences chemical sciences organic chemistry volatile organic compounds
- engineering and technology environmental engineering energy and fuels fossil energy natural gas
- natural sciences chemical sciences organic chemistry alcohols
- natural sciences mathematics applied mathematics mathematical model
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
ERC-2011-StG_20101014
See other projects for this call
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Host institution
41013 Sevilla
Spain
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.