Reactive extrusion: A computational approach.

Reactive extrusion is attractive for various reasons. One of them is the flexibility of extruders for processing of polymers, but also the choice of the scale of the operation that can be adjusted to the needs for research and development or commercial production. We model reactive extrusion using a diffuse interface modeling (DIM) approach. The problem is studied by dividing it into four small/sub problems. First, the structure growth in case of homo-polymer blends was studied with the effect of hydrodynamics. The logarithmic structure factor was found to scale as 1/3 with time for higher capillary numbers and 2/3 for lower capillary numbers. Second, the growth of structure for the block copolymer was studied for the symmetric blocks, for which only micro phase separation was observed. Then, the structure growth for the mixture of block copolymers and homo-polymers was studied and both micro and macro phase separation can be observed. The final step including the reaction kinetics of the formation of block copolymers from the homo-polymer is studied. Results are mainly presented showing morphology development and growth rates as a function of time.