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4708115 
Journal Article 
Bulk Polymerization of Styrene using Multifunctional Initiators in a Batch Reactor: A Comprehensive Mathematical Model 
Berkenwald, E; Lagana, ML; Acuna, P; Morales, G; Estenoz, D 
2016 
Yes 
International Journal of Chemical Reactor Engineering
ISSN: 1542-6580 
WALTER DE GRUYTER GMBH 
BERLIN 
14 
1 
315-329 
English 
WOS:000371228200028 
A detailed, comprehensive mathematical model for bulk polymerization of styrene using multifunctional initiators - both linear and cyclic - in a batch reactor was developed. The model is based on a kinetic mechanism that considers thermal initiation and chemical initiation by sequential decomposition of labile groups, propagation, transfer to monomer, termination by combination and re-initiation reactions due to undecomposed labile groups. The model predicts the evolution of global reaction variables (e.g, concentration of reagents, products, radical species and labile groups) as well as the evolution of the detailed complete polymer molecular weight distributions, with polymer species characterized by chain length and number of undecomposed labile groups. The mathematical model was adjusted and validated using experimental data for various peroxide-type multifunctional initiators: diethyl ketone triperoxide (DEKTP, cyclic trifunctional), pinacolone diperoxide (PDP, cyclic bifunctional) and 1,1-bis(tert-butylperoxy) cyclohexane (L331, linear bifunctional). The model very adequately predicts polymerization rates and complete molecular weight distributions. The model is used to theoretically evaluate the influence of initiator structure and functionality as well as reaction conditions. 
polystyrene; multifunctional initiators; kinetics; mathematical model