Combinatorial Computational Chemistry A new field to tackle environmental problems


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 Nazionalità Coordinatore Germany [DE]
 Totale costo 1˙500˙000 €
 EC contributo 1˙500˙000 €
 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-2010-StG_20091028
 Funding Scheme ERC-SG
 Anno di inizio 2011
 Periodo (anno-mese-giorno) 2011-02-01   -   2016-01-31


# participant  country  role  EC contrib. [€] 

 Organization address address: Campus Ring 1
city: BREMEN
postcode: 28759

contact info
Titolo: Mr.
Nome: Ronald
Cognome: Kieschnick
Email: send email
Telefono: 494212000000
Fax: 49421200000000

DE (BREMEN) hostInstitution 1˙500˙000.00

 Organization address address: Campus Ring 1
city: BREMEN
postcode: 28759

contact info
Titolo: Prof.
Nome: Thomas
Cognome: Heine
Email: send email
Telefono: +49 421 2003223
Fax: +49 421 200493223

DE (BREMEN) hostInstitution 1˙500˙000.00


 Word cloud

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chemistry    candidate    science    molecular    ethanol    protons    transport    water    computational    combinatorial    materials    nanoporous    structure    first    optimise    structures   

 Obiettivo del progetto (Objective)

'Combinatorial Computational Chemistry is developed as a standard tool to tackle complex problems in chemistry and materials science. The method employs a series of state-of-the-art methods, ranging from empirical molecular mechanics to first principles calculations, as well as of mathematical (graph theoretical and combinatorial) methods. The process is similar as in experimental combinatorial chemistry: First, a large set of candidate structures is generated which is complete in the sense that the best possible structure for a particular purpose must be found among the set. This structure is then identified using computational chemistry. We will apply methodologies at different stages in hierarchical order and successively screen the set of candidate structures. Screening criteria are based on the computer simulations and include geometry, stability and properties of the candidate structures. Detailed characteristics of the final materials will be simulated, including the X-ray diffraction pattern, the electronic structure, and the target properties. We will apply C3 to two important problems of environmental science. (i) We will optimise nanoporous materials to act as molecular sieves to separate water from ethanol, an important task for the production of biofuels. Here, materials are optimised to transport ethanol, but not water (or vice versa). The tuning parameters are the channel size of the material and its polarity. (ii) We will optimise nanoporous materials to transport protons, an important task for the design of energy-efficient fuel cells, by distributing flexible functional groups, acting as hopping sites for the protons, in the framework.'

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