Evaluation of numerical simulation methods in reactive extrusion

Reactive extrusion is a complex process, and numerical simulation is an important method in optimizing operational parameters. In the current work, two different simulation methods, one-dimensional (1D) model and three-dimensional (3D) model, were introduced to predict the polymerization of ε-caprolactone in fully filled screw elements. The predicted results of polymerization progression under different simulation conditions based on these two methods were compared. The simulation results show that the simplifications and assumptions in 1D model make it difficult to capture the complex mixing mechanism, heat generation, and heat loss in reactive extrusion. 1D model is feasible only under particular conditions, such as low screw rotating speed, small heat from reaction, and small screw diameter, whereas 3D model is a more powerful simulation tool for much wider processing conditions.