AMCOS

Advanced Materials as CO2 Removers: A Computational Study of CO2 Sorption Thermodynamics and Kinetics

Coordinatore	NATIONAL TECHNICAL UNIVERSITY OF ATHENS - NTUA    more  Organization address address: HEROON POLYTECHNIOU 9 ZOGRAPHOU CAMPUS city: ATHINA postcode: 15780 contact info Titolo: Prof. Nome: Doros Nicolas Cognome: Theodorou Email: send email Telefono: +30 210 7723157 Fax: +30 210 7723112
Nazionalità Coordinatore	Greece [EL]
Sito del progetto	http://comse.chemeng.ntua.gr/amcos/
Totale costo	691˙733 €
EC contributo	520˙000 €
Programma	FP7-NMP Specific Programme "Cooperation": Nanosciences, Nanotechnologies, Materials and new Production Technologies
Code Call	FP7-NMP-2008-EU-India-2
Funding Scheme	CP-FP
Anno di inizio	2009
Periodo (anno-mese-giorno)	2009-05-01   -   2012-04-30

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	NATIONAL TECHNICAL UNIVERSITY OF ATHENS - NTUA  Organization address address: HEROON POLYTECHNIOU 9 ZOGRAPHOU CAMPUS city: ATHINA postcode: 15780 contact info Titolo: Prof. Nome: Doros Nicolas Cognome: Theodorou Email: send email Telefono: +30 210 7723157 Fax: +30 210 7723112	EL (ATHINA)	coordinator	150˙000.00
2	UNIVERSITAET LEIPZIG  Organization address address: RITTERSTRASSE 26 city: LEIPZIG postcode: 4109 contact info Titolo: Dr. Nome: Frank Cognome: Stallmach Email: send email Telefono: +49 341 9732518 Fax: +49 341 9732549	DE (LEIPZIG)	participant	130˙080.00
3	CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE  Organization address address: Rue Michel -Ange 3 city: PARIS postcode: 75794 contact info Titolo: Dr. Nome: Herve Cognome: Jobic Email: send email Telefono: +33 472 44 53 01 Fax: +33 472 44 53 99	FR (PARIS)	participant	119˙960.00
4	UNIVERSITA DEGLI STUDI DI SASSARI  Organization address address: PIAZZA UNIVERSITA 21 city: SASSARI postcode: 7100 contact info Titolo: Prof. Nome: Pierfranco Cognome: Demontis Email: send email Telefono: 39079229551 Fax: 39079229559	IT (SASSARI)	participant	119˙960.00

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 Obiettivo del progetto (Objective)

'The proposed work aims at developing the tools required for the intelligent choosing and tuning of nano-porous materials with respect to a specific application. For this purpose, a combined computational theoretical and experimental study is envisaged in order to digitally reconstruct the porous matrix of selected advanced materials, mainly for applications involving sorption of carbon dioxide and methane by employing advanced Statistical Mechanics based computer simulation methods, both, in atomistic (Monte Carlo, ab initio and equilibrium and non-equilibrium Molecular Dynamics) and mesoscopic level (Kinetic Monte Carlo and Lattice Gas Cellular Automata). The reasoning behind this strategy is that the structure of materials spans a wide range of length scales, making thus sorption and transport phenomena depend upon length and time scale. As a consequence, the proposed computational methodology consists of many levels in order to address properly these phenomena. Moreover, a complementary approach to computer simulations is provided through direct comparison of two highly sophisticated methods for measuring motion of guest molecules inside porous materials, namely, quasi-elastic neutron scattering (QENS) and pulsed field gradient nuclear magnetic resonance (PFG NMR), carried out by the groups of Lyon and Leipzig respectively. This type of combined studies can be perfectly utilized through the proposed work towards a fascinating insight of the relation of the material interior to the sorption and transport mechanisms of sorbates such as carbon dioxide and methane, both involved in the so-called greenhouse effect.'