Multi-scale Molecular Modeling Approaches for Designing/Selecting Polymers used for Developing Novel Membranes

During the last decade computational chemistry and numerical simulations have had a favorable impact in almost all branches of materials research ranging from phase determination to structural characterization and property prediction.1-7 An important effort has been focused on developing simulation tools to describe thermodynamic and transport properties of confined fluids.7-14 The present contribution illustrates the benefit of coupling experiment to molecular modeling for selecting novelmembranematerials with better separation properties for given gasmixtures aswell as the limitations of the existent computationalmethodologies. New modeling and simulation tools based on multi-scale hierarchical modeling are needed to cope with the complexity of materials and associated phenomena at different length and time scales.