A challenge in the polymer industry is the design of molecular and morphological properties along the whole production chain, minimizing energy consumption and product heterogeneity, and ensuring recyclability. Ideally, we need to track the compositional/topological variations and interactions of individual species during (i) synthesis, hence, the polymer reaction engineering (PRE) stage; and (ii) downstream final material shaping, hence, the polymer processing (PP) stage (e.g. (reactive) extrusion).

Today, the connection between the PRE and PP stage is weak and monodirectional, with only average, not distributed, ballpark PRE characteristics inputted in PP optimization. Both stages although share common bottlenecks such as micro-scale viscosity changes, meso-scale mixing limitations, and macro-scale concentration/temperature gradients.

POLY-DESIGN aims at next-generation polymer performance intensification and functionality design by a generic PRE-PP multi-scale modelling tool, tracking all changes at all length scales during synthesis and processing. This ambitious approach interactively connecting PRE and PP can tackle complex demanding products, and cost efficiently produced goods that will drive the commodity and high-tech polymer market.

A validated PRE multi-scale modelling tool is applied to access all distributed PRE characteristics, uniquely for (i) linear and branched/crosslinked (co)polymers; (i) lab and commercial polymers; and (iii) pure polymers and their blends. The polymer (blend) viscoelasticity is calculated with a multi-scale PP modelling tool at any PP shear rate and temperature for any set of PRE characteristics. In this way, an industrial PP unit can be designed from the chemical to the material level and reversely thanks to a flexible PRE-PP connection.

Demonstrator cases are included for more sustainable and higher quality manufacturing of virgin and recycled polymers, benefiting from design in the PRE or PP stage, or both.