Modeling of a two-stage polymerization considering glass fibre sizing using molecular dynamics

Fibre reinforced polymers are an important class of materials due to their light weight, high strength, and stiffness. However, there is a lack of knowledge about the interaction of fibre surface, sizing (fibre coating), and resin. Often only idealised academic systems are studied, and only rarely realistic systems that are used in an industrial context. Therefore, methods for studying the behaviour of complex sizing are highly desirable, especially as they play a crucial role in the performance of fibre reinforced polymers. Here, a simplified, yet industrially used resin system is extended using molecular dynamics simulations by adding a fibre surface and sizing layers. Furthermore, a common coupling agent was selected, and several additional assumptions were made about the structure of the sizing. Based on this, a systematic procedure for the development of a final cured system is introduced: a condensation reaction to form oligomers from coupling agent monomers is conducted. Subsequently, a two stage reaction, a polyurethane reaction and a radical polymerisation, is modelled based on an established approach. Using the final cured system, evaluations of averaged quantities during the reactions are carried out. Moreover, the system is evaluated along the normal direction of the fibre surface, which proves a spatial analysis of the fibre-sizing-resin interface.