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Full Paper
Mathematical Modeling of Atom-Transfer Radical Polymerization Using Bifunctional Initiators
Article first published online: 10 APR 2006
DOI: 10.1002/mats.200500078
Copyright © 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Al-Harthi, M., Soares, J. B. P. and Simon, L. C. (2006), Mathematical Modeling of Atom-Transfer Radical Polymerization Using Bifunctional Initiators. Macromol. Theory Simul., 15: 198–214. doi: 10.1002/mats.200500078
Publication History
- Issue published online: 10 APR 2006
- Article first published online: 10 APR 2006
- Manuscript Accepted: 23 DEC 2005
- Manuscript Received: 31 OCT 2005
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Keywords:
- atom-transfer radical polymerization (ATRP);
- bifunctional initiators;
- living polymerization;
- molecular weight distribution/molar mass distribution;
- polymer reaction engineering
Abstract
Summary: Bifunctional initiators can produce polymers with higher molecular weight at higher initiator concentrations than monofunctional initiators. In this study, we developed a mathematical model for ATRP with bifunctional initiators. The most important reactions in ATRP were included in the model. The method of moments was used to predict monomer conversion, average molecular weights and polydispersity index as a function of polymerization time in batch reactors. The model was used to understand the mechanism of ATRP and to quantify how polymerization conditions affect monomer conversion and polymer properties by examining the effect of several rate constants (activation, deactivation, propagation and chain termination) and of catalyst and initiator concentration on polymerization kinetics and polymer properties. When compared to monofunctional initiators, bifunctional initiators not only produce polymers with higher molecular weight averages at higher polymerization rates, but also control their molecular weight distributions more effectively.