Modeling the Synthesis of Butyl Methacrylate Macromonomer by Sequential ATRP-CCTP
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Authors
Zhang, Mingmin
Hutchinson, Robin A
Date
2019
Type
journal article
Language
Keyword
Radical Polymerization , Atom Transfer Radical Polymerization , Cobalt Chain Transfer Polymerization , Low Ð Macromonomer , Modeling and Simulation
Alternative Title
Abstract
The atom transfer radical polymerization of butyl methacrylate mediated by Cu(I)Br/N,N,N′,N″,N″-pentamethyldiethylenetriamine in anisole at 70 °C with the subsequent addition of bis(difluoroboryldiphenylglyoximato)cobalt(II) after 2 h is modeled using Predici software, to gain additional insight to the system used experimentally to produce macromonomer chains with narrow dispersity. The mechanistic model, using kinetic coefficients from the literature and activation and deactivation rate coefficients estimated from this work, provides a good representation of experimental results. The simulations demonstrate that the time (conversion) at which cobalt chain transfer agent is added to the system is critical to control the number-average molar mass of the final product and also confirm that chains of higher length in the final product are more likely to be nonfunctionalized, in agreement with experimental observations. The model predicts the production of a significant fraction of macromonomer oligomers with lengths of 1–3 units, also consistent with experiments.
Description
This is the pre-peer reviewed version of the following article: Zhang, M., & Hutchinson, R. A. (2018). Modeling the Synthesis of Butyl Methacrylate Macromonomer by Sequential ATRP‐CCTP. Macromolecular Reaction Engineering, 13(2), 1800062. doi:10.1002/mren.201800062, which has been published in final form at http://dx.doi.org/10.1002/mren.201800062.
Citation
Zhang, M., & Hutchinson, R. A. (2018). Modeling the Synthesis of Butyl Methacrylate Macromonomer by Sequential ATRP‐CCTP. Macromolecular Reaction Engineering, 13(2), 1800062. doi:10.1002/mren.201800062
Publisher
Wiley