Approccio multiscala per la previsione della solubilita' di gas in polimeri ad alte prestazioni

Progetto bilaterale italo-tedesco in collaborazione con il centro GKSS, Institute of Polymer Research, Centre for Biomaterial Development, Teltow (Berlin), coordinatore dr. M. Heuchel. The main idea of the present work is it to apply molecular simulation tools for polymers in a hierarchical, multiscale approach to predict physical parameters for the polymers which can be used later in a macroscopic thermodynamic model (Non Equilibrium theory for glassy Polymers, NET-GP) for the quick prediction of gas solubilities in these polymers. If this new concept works, time-consuming pVT-measurements, general necessary for the parameter description, could be avoided. The project combines the experience in atomistic modelling of polymers at GKSS in Teltow with the thermodynamic knowledge of the Bologna group which has developed the NET-GP model.