Less experimental data for accurate predictions
The project PMILS addressed the critical issue of accurate prediction of macroscopic properties of polymeric materials based on their molecular structure and processing history. The project work exploited a wide range of modelling tools involving experimental techniques and quantum mechanics as well as molecular, mesoscopic and macroscopic properties. Through an innovative organisation of these methods and an integrated use of tools, a profound understanding of the performance of polymers was gained. More specifically, with the aid of quantum mechanics, an equation of state parameters has been estimated. This offers the prediction of physical properties with minimum requirements on experimental data, which makes design more innovative, while less costly and time-consuming than it currently is. This method has an extensive range of industrial applications including chemical industries and pharmaceuticals. Provision has already been made to further develop this method through a software tool. Currently, two project partners have already implemented the method in their daily practices. As it is envisaged that the range of used compounds will increase there is potential for further commercialisation.
