MULTI-SCALE GLYCEROL

An adaptive multi-scale approach to the computational study of glycerol dehydration

Coordinatore	ECOLE NORMALE SUPERIEURE DE LYON    more  Organization address address: PARVIS RENE DESCARTES 15 city: Lyon postcode: 69342 contact info Titolo: Dr. Nome: Jeremy Cognome: Pretet Email: send email Telefono: +33 4 72728122 Fax: +33 4 72728686
Nazionalità Coordinatore	France [FR]
Totale costo	178˙548 €
EC contributo	178˙548 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2010-IEF
Funding Scheme	MC-IEF
Anno di inizio	2011
Periodo (anno-mese-giorno)	2011-04-01   -   2013-03-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	ECOLE NORMALE SUPERIEURE DE LYON  Organization address address: PARVIS RENE DESCARTES 15 city: Lyon postcode: 69342 contact info Titolo: Dr. Nome: Jeremy Cognome: Pretet Email: send email Telefono: +33 4 72728122 Fax: +33 4 72728686	FR (Lyon)	coordinator	178˙548.00

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 Obiettivo del progetto (Objective)

'The objective of this research is to develop and apply computational methods for the investigation of chemical reactivity in any aqueous, catalytic, or biological environment. This will result in a complete multi-scale strategy for effective and accurate investigation of these complex processes. The applicant will develop new methods for efficient electronic structure calculations and strategically combine them with state of the art rare events techniques, and a whole range of available tools for the study of molecular processes. The methods will be directly applied to find the optimal mechanism for conversion of glycerol to lactic acid. Glycerol is a model poly-alcohol, and its study will provide new insights into selective dehydration in general, and will play an important role in the development of new processes for the valorization of biomass. The dehydration/dehydrogenation process converting glycerol to lactic acid, when optimized, has the potential to become the main route for successful recycling of this biodiesel by-product. In the longer term, the study can be extended to the transformation processes of a whole range of compounds extracted from biomass.

The applicant currently has extensive experience with the development of multi-scale methods and rare events techniques. In particular, she has developed an adaptive QM/MM technique that is among the first to allow efficient and accurate simulations on reactions in solution. She will, in the course of the project, adapt this technique specifically for the accurate description of proton transfer processes, of which dehydration reaction is a common example. The host group has a remarkable track record in the quantum chemical treatment of chemical reactions and heterogeneous catalysis. The combined contributions of the applicant and the host group will result in an all-round and unique approach to the study of aqueous reactions in an environment that can directly be compared to experimental conditions.'