Statistical Kinetic Modeling Procedure to Predict Exo-Olefin Content in Cationic Polymerization and Its Application to Polyisobutylene

• Published in: Industrial & engineering chemistry research Vol. 62; no. 43; pp. 17577 - 17591
• Main Authors: Shim, Sang H., Lee, Jay H.
• Format: Journal Article
• Language: English
• Published: American Chemical Society 01.11.2023
• Subjects: Kinetics, Catalysis, and Reaction Engineering
• ISSN: 0888-5885; 1520-5045
• DOI: 10.1021/acs.iecr.3c02443

A statistical modeling procedure is established for predicting the exo-olefin content in cationic polymerization. The model focuses on the molecular particle behavior on the microscopic level and derives the macroscopic results through statistics. The resulting model is expressed as a set of difference equations, which is consistent with the macroscopic mass-balance-derived differential equations. It is shown that the derived model of difference equations can significantly reduce the total calculation time compared to the differential equation model, which is helpful in parameter estimation and other tasks that require a large number of iterative model calculations. The exo-olefin content model of cation polymerization is integrated with the molecular weight model proposed in our previous studies, and the combined model is demonstrated through an experimental study of isobutylene involving a lab-scale batch polymerization reactor and a pilot-scale continuous reactor.