Obiettivo 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. Campo scientifico natural sciencescomputer and information sciencescomputational sciencenatural sciencesphysical sciencesclassical mechanicsstatistical mechanicsnatural scienceschemical sciencesorganic chemistryaliphatic compoundsnatural sciencesmathematicsapplied mathematicsmathematical modelnatural sciencescomputer and information sciencesartificial intelligencecomputational intelligence Parole chiave Carbon dioxide advanced porous materials computer simulation diffusion sorption statistical mechanics thermodynamics Programma(i) FP7-NMP - Specific Programme "Cooperation": Nanosciences, Nanotechnologies, Materials and new Production Technologies Argomento(i) NMP-2008-2.6-2 - Computational Material Science - Coordinated Call with India Invito a presentare proposte FP7-NMP-2008-EU-India-2 Vedi altri progetti per questo bando Meccanismo di finanziamento CP-FP - Small or medium-scale focused research project Coordinatore ETHNICON METSOVION POLYTECHNION Contributo UE € 150 000,00 Indirizzo HEROON POLYTECHNIOU 9 ZOGRAPHOU CAMPUS 157 80 ATHINA Grecia Mostra sulla mappa Regione Αττική Aττική Κεντρικός Τομέας Αθηνών Tipo di attività Higher or Secondary Education Establishments Contatto amministrativo Doros Nicolas Theodorou (Prof.) Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Costo totale Nessun dato Partecipanti (3) Classifica in ordine alfabetico Classifica per Contributo UE Espandi tutto Riduci tutto UNIVERSITAET LEIPZIG Germania Contributo UE € 130 080,00 Indirizzo RITTERSTRASSE 26 04109 Leipzig Mostra sulla mappa Regione Sachsen Leipzig Leipzig Tipo di attività Higher or Secondary Education Establishments Contatto amministrativo Frank Stallmach (Dr.) Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Costo totale Nessun dato UNIVERSITA DEGLI STUDI DI SASSARI Italia Contributo UE € 119 960,00 Indirizzo PIAZZA UNIVERSITA 21 07100 Sassari Mostra sulla mappa Regione Isole Sardegna Sassari Tipo di attività Higher or Secondary Education Establishments Contatto amministrativo Pierfranco Demontis (Prof.) Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Costo totale Nessun dato CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE CNRS Francia Contributo UE € 119 960,00 Indirizzo RUE MICHEL ANGE 3 75794 Paris Mostra sulla mappa Regione Ile-de-France Ile-de-France Paris Tipo di attività Research Organisations Contatto amministrativo Herve Jobic (Dr.) Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Costo totale Nessun dato
