Real-time Hybrid Monte Carlo Method for Modelling of 4 Monomer Semi-Batch Emulsion Copolymerization

摘要

Semi-batch polymerization processes are traditionally operated according to rigidly prescribed recipes prohibiting process optimisation and product property adjustment in real time. In this contribution, we focus on the development of computationally efficient model of 4-monomer semi-batch emulsion copolymerization for the use in model-based predictive control (MPC). We implemented a hybrid Monte Carlo approach consisting of two steps. First, the important process-product characteristics (conversion of monomers, reaction mixture temperature) are predicted by deterministic process model based on a set of ODEs; second, copolymer molecular architecture is generated using kinetic Monte Carlo simulation, utilizing state variables pre-calculated by deterministic model. The developed model was validated using various lab-scale recipes describing simultaneous copolymerisation of two hydrophilic and two hydrophobic monomers. Due to efficient implementation and program parallelization, the whole several-hours-long batch can be simulated within a few seconds resulting in a model applicable in MPC as a soft-sensor for the detailed molecular architecture of the produced copolymer.