Methodology for designing solution polymerization reactors based on multiscale model construction and simulation

Abstract

This work aims to develop a reliable methodology for designing solution polymerization reactors based on multiscale model construction and simulation. Firstly, accurate polymerization kinetic model, thermodynamic property model, transport property model, fluid dynamic model and simplified equipment model are established. Secondly, process and reactor scale simulations are employed in systematically studying the impact of various factors (e.g., operating variables, reactor type, combination mode, structure) through coupling the established models. The design of reactor system is conducted by deeply analyzing simulated results and comprehensively considering various influence factors. The research scheme for polymerization reactor design, along with the proposed methods for model construction, multiscale modeling, simulation cases design and data analysis, are explained in detail. Furthermore, taking a pilot-scale copolymerization of ethylene and 1-octene as an example, 248 simulation cases are carried out to provide a comprehensive description on the process of its model construction and multi-scale simulations.