A molecular level study of hybrid organic/inorganic nsnocomposites for environmentally-friendly packaging

The need for more environmentally-friendly packaging solutions is a clear priority in the search for a durable future. Mankind has used for a long time some biodegradable materials such as paper and cardboard, which are both manufactured from cellulose fi bres and thus originate mostly from timber. However, neither paper nor cardboard have good barrier properties against gases and they quickly lose their rigidity in the presence of water. Consequently, they have to be coated with some other materials that are going to be able to efficiently provide better barrier and mechanical properties. Ideally this coating should have a low carbon footprint and be itself easily recyclable. Hybrid polymers (HP) and microfibrillic cellulose (MFC) comply with this require ment. The goal of this project is to use molecular modelling simulations in order to elucidate the basic characteristics of HP-based and MFC-based coatings at the molecular level. The structures, interactions and dynamical phenomena in the HP-based system s, as well as their specific barrier properties with respect to oxygen and water will be investigated.