Multiscale modeling of syndiospecific styrene polymerization

• Published in: Journal of polymer research Vol. 19; no. 3; pp. 1 - 11
• Main Authors: Sultan, S. R., Fernando, W. J. N., Sata, Suhairi A.
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01.03.2012; Springer Nature B.V
• Subjects: Catalysts; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer simulation; Diffusion; Industrial Chemistry/Chemical Engineering; Mathematical models; Molecular weight distribution; Monomers; Original Paper; Polymer Sciences; Polymerization; Styrenes; Particle growth; Multigrain model; Multiscale modeling; Mass transfer; Syndiospecific styrene polymerization
• ISSN: 1022-9760; 1572-8935
• DOI: 10.1007/s10965-011-9778-0

A detailed mathematical model for syndiospecific styrene polymerization based on combining features of the multigrain model (MGM) and the polymeric multigrain model (PMGM). This model has been established to predict the radial monomer concentration within the growing macro particles and the rate of polymerization. The latter, the parameters, have an effect on the molecular weight distribution (MWD). In this model, the effect of intraparticle diffusion resistance and the radius of catalyst particles on the rate of polymerization and MWD were studied. The model simulation showed the presence of a large distribution of monomer concentration across the radius of particles. It was further noticed that the diffusion resistance was most intense at the beginning of the polymerization process. For MWD, the model simulation showed that the existence of diffusion resistance led to have an increase in the molecular weight within a period of time similar to the one needed in the catalyst decay. Moreover, the validation of the model with experimental data given a good agreement results and show that the model is able to predict a correct monomer profile, polymerization rate, particle growth factor and MWD, an algorithm, which embeds physicochemical effects, has been developed to model the industrial reactors.