Structural design of polymeric materials
Because of the tremendous diversity of their physical properties, polymeric materials in the form of fibres, elastomers, adhesives and coatings find applications from the most common to exotic products. Inevitably, the final properties of these materials depend, not only on the chemical constitution of the polymer, but also on its physical structure or conformation. Computer aided numerical modelling has become a valuable tool for understanding how the macroscopic properties of these materials are related to their molecular structure. The ultimate aim of the PMILS project was to offer a thorough understanding of mechanisms responsible for the macroscopic behaviour of polymeric materials by means of advanced modelling tools. It would then become possible to tailor their molecular architecture to suit industrially relevant needs for medical devices, electronics packaging, telecommunication and power distribution lines. Under the coordination of the Technical University of Madrid, PMILS project partners combined their expertise in modelling tools and experimental methods to develop a holistic approach to polymeric materials modelling. In the course of the project, the applicability of the integrated software code developed to the level of predicting macroscopic properties for a wide range of polymeric materials was demonstrated. Quantified data on the polymers' elastic behaviour and in particular the mechanical properties of anisotropic polymers were estimated by molecular dynamics and Monte Carlo simulations for their structure generation. Furthermore, quantum chemical calculations combined with state-of-the-art atomistic modelling methods offered unique insights into the complexation behaviour of polyamides. The diffusion of small molecules dissolved in polymeric matrices of varying molecular architecture was analysed using group contribution techniques in unprecedented detail. Modelling multiscale morphologies in polymeric materials, starting from their molecular constitution descriptions is an exciting recent development in computational analysis of polymer processing. Complementing past efforts based on more conventional simulation techniques, it could prove to be a valuable tool in the hands of polymeric materials producers seeking to improve the final product characteristics.
