Mathematical Modeling of 1, 3-Butadiene Polymerization Initiated by Hydrogen Peroxide

Mahmoudian M., Nosratzadegan K., GHASEMIKOUCHAMESHGI M. , Shokri A.

IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING-INTERNATIONAL ENGLISH EDITION, vol.39, no.5, pp.79-94, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 39 Issue: 5
  • Publication Date: 2020
  • Doi Number: 10.30492/ijcce.2019.35676
  • Page Numbers: pp.79-94


In this study, the modeling of polymerization of 1, 3-butadiene in the presence of hydrogen peroxide has been reported for the first time. For this purpose, the Method of double moments was applied. The modeling has been performed to investigate the effect of reaction condition on the properties of synthesized Polybutadiene, and the role of kinetic coefficients on the output of model i.e. sensitivity analysis. A comprehensive kinetic model was developed based on previous experimental studies. Then, the moment and population balance of the reactants were obtained. Modeling results were used to study the role of initiator concentration and the type of solvent in polymerization kinetics and final polymer properties. In addition, the sensitivity of modeling results in a transfer to the initiator, radical coupling and finally transfer to polymer reactions was investigated. This study opens a way for the engineering of manufacturing the Hydroxyl-Terminated PolyButadiene (HTPB) process to obtain the desired products with optimized reaction conditions. Results show that initiator concentration and type of solvent are important in polymerization kinetics and properties of HTPBs. A higher amount of initiator increases radical concentration and consequently rates of bimolecular termination and at the lower level, rate of propagation, and polymer double bonds reactions.