Optimal design and operation of reactive extrusion processes: Modeling, model validation, and optimization algorithm

Abstract

AbstractIn this work, a methodology for the optimal design and operation of reactive extrusion processes in twin‐screw extruders is presented. As a process model, a very accurate mechanistic finite volume twin‐screw extruder model is used which is adapted to the reactive extrusion case. In the model, in contrast to other models, the pressure is described as a differential state in order to have a consistent set of equations. The model is compared to other models and advantages and disadvantages with respect to accuracy and computation time are discussed. For optimization, a memetic optimization algorithm (MA) that consists of a combination of a local optimization for the continuous operating parameters and an evolutionary algorithm (EA) for the global optimization of the discrete decision variables is employed to overcome the drawback of the longer model simulation time compared to simpler models. A reduction of optimization time by 90% for the MA compared to the EA was observed. The presented modeling and optimization methodology is validated on the widely investigated reactive extrusion process for ε‐Caprolactone. The methodology is very flexible and the underlying model has good prediction characteristics, thus it is applicable to a wide range of reactive extrusion processes of industrial interest.Highlights Simulation and optimization of reactive extrusion. Improved mechanistic twin‐screw extruder model. Novel approaches for pressure and residence time modeling. Efficient combination of local and global optimization in a memetic algorithm. Benchmarking of the optimization results and performance with literature data.