Modelling thermo-physical properties of carbon reinforced polymer composites.

In recent decades, the research community and private companies are diverted to the nanocomposite materials, for their wide range of applicability and their exceptional mechanical, thermal and electrical properties, making them the best candidates for new innovative applications in automotive, aeronautical and energy industry. This work has been performed within the context of the European project SmartFan whose purpose is to study, develop and propose smart materials with multifunctionality for various applications. In this project the modelling and experimental activities at the lower scales of the nanocomposites have carried out in collaboration between FORTH (ICE-HT), Patras Greece and Politecnico di Torino. The aim of this study is to analyse, through classical molecular dynamics simulations, the physical properties of neat polymer, nanofillers, and composites. Concretely the parameters of interest are the density profile, co-efficient of thermal expansion the elastic properties and thermal conductivity. The first part of the work is dedicated towards the development of neat polymer (PP,PLA), nanofillers (Graphene) and then the reinforcements of fillers into polymer matrix in different weight percentage compositions. Lastly the simulation cell is equilibrated at 1 atm and different temperatures. In the second part, the Glass transition temperature, coefficient of thermal expansion, and thermal conductivity of pure polymers were determined. Lastly the young modulus and poission ratio of graphene fillers, were evaluated imposing finite displacements to the cell and once the stress is obtained applying the virial theorem, defining the stiffness matrix. In the third part of the work, mechanical properties tensile test of Composites has been performed by using erate. Lastly the thermal conductivity of composites was determined. The simulation results acquired were finally juxtapose with the experimental results performed at the Forth (ICE-HT) Patras Greece and available literature data indicating that the reinforcement of nanofiller (Graphene) plays a vital part in the enhancements of properties of polymers.