First principles based multi-scale modeling of controlled radical polymerisation processes

Controlled radical polymerization allows to make tailor-designed polymer structures that find applications such as controlled drug delivery agents, contrast agents in MRI, components in electronic devices, etc. To make these well-defined polymers it is necessary that the reactions rates can be carefully controlled and, therefore, it is important to understand the interaction between the chemical reaction kinetics and the reactor hydrodynamics. Up until now, this interaction is not very well understood and, hence, the production of these specialty polymers on an industrial scale is not yet possible. In this research project, ab initio based kinetics describing the polymerization reactions at the molecular level are combined with computational fluid dynamics (CFD) simulations at longer time and length scales enabling to study the complex interplay between polymerization kinetics and reactor hydrodynamics. This first principles based multi-scale model will enable the development of industrial scale production processes for these high-tech polymers.