özden yenigün, elif istanbul teknik üniversitesi - itü havacılık ve uzay teknolojileri uygulama ve araştırma merkezi, turkey

Multi-Scale modelling of interface in carbon nanotube-polymer nanocomposites

15966

In this study, polyvinyl butyral (PVB) and polystyrene-co-glycidyl methacrylate (PSt-co-GMA), which are experimentally proven good matrices in nanofibers, are simulated to gain a thorough fundamental understanding of polymer-carbon nanotubes (CNTs) interactions. Reverse-mapping (back-mapping) of the coarse-grained models into an atomistic model is implemented for CNTs embedded polymer systems. As a consequence, while achieving long-term atomistic trajectories; atomistic structures from their corresponding coarse-grained representations from dissipative particle dynamics (DPD) is reconstructed and simulated via molecular Dynamics (MD) to explore the effect of CNTs on interface characteristic, mechanical properties and glass transition temperature (Tg). The results suggest that π-stacking interactions between aromatic groups and graphene surfaces of CNTs as in P(St-co-GMA) systems, play an important role to enhance Tg and mechanical properties, whereas in PVB systems the increase in mechanical response is only associated to strong nature of CNTs.

2147

Multi , scale modelling , carbon nanotubes , polymer nanocomposite , molecular dynamics , dissipative particle dynamics

Journal Of Polytechnic

9429