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Kinetic modeling as a tool to understand and improve the nitroxide mediated polymerization of styrene

Lien Bentein (UGent) , Dagmar D'hooge (UGent) , Marie-Françoise Reyniers (UGent) and Guy Marin (UGent)
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Biotechnology for a sustainable economy (Bio-Economy)
Abstract
Kinetic modeling is used to obtain insight in the complex interplay between reaction rates and obtained polymer properties in the SG1 and the TEMPO mediated bulk polymerization of styrene at 396 K. The increase of the viscosity during NMP is accounted for. At higher targeted chain lengths, chain transfer to dimer and transfer from nitroxide to dimer are shown to cause the experimentally observed reduced control over the average polymer properties and to result in a clear fronting of the polymer chain length distribution. The potential of kinetic modeling to design tailor-made synthesis strategies is illustrated. Simulations indicate that careful control of the polymerization conditions allows to obtain an important improvement of the polymer properties. The approach is also applicable for NMP mediated by other alkoxyamines/nitroxides and allows to expand the application range of NMP for styrene polymerization in particular to synthesize complex polymer architectures by assembly of functionalized polymers.
Keywords
styrene, NMP, modeling, kinetics (polym.), diffusion, HIGH-CONVERSION, RATE COEFFICIENTS, THERMAL POLYMERIZATION, SOLVENT SYSTEMS, MOLECULAR-WEIGHT POLYMERS, LENGTH-DEPENDENT TERMINATION, CHLORIDE SUSPENSION POLYMERIZATION, FREE-VOLUME THEORY, ELECTRON-SPIN-RESONANCE, FREE-RADICAL POLYMERIZATION

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Chicago
Bentein, Lien, Dagmar D’hooge, Marie-Françoise Reyniers, and Guy Marin. 2011. “Kinetic Modeling as a Tool to Understand and Improve the Nitroxide Mediated Polymerization of Styrene.” Macromolecular Theory and Simulations 20 (4): 238–265.
APA
Bentein, L., D’hooge, D., Reyniers, M.-F., & Marin, G. (2011). Kinetic modeling as a tool to understand and improve the nitroxide mediated polymerization of styrene. MACROMOLECULAR THEORY AND SIMULATIONS, 20(4), 238–265.
Vancouver
1.
Bentein L, D’hooge D, Reyniers M-F, Marin G. Kinetic modeling as a tool to understand and improve the nitroxide mediated polymerization of styrene. MACROMOLECULAR THEORY AND SIMULATIONS. 2011;20(4):238–65.
MLA
Bentein, Lien, Dagmar D’hooge, Marie-Françoise Reyniers, et al. “Kinetic Modeling as a Tool to Understand and Improve the Nitroxide Mediated Polymerization of Styrene.” MACROMOLECULAR THEORY AND SIMULATIONS 20.4 (2011): 238–265. Print.
@article{1257303,
  abstract     = {Kinetic modeling is used to obtain insight in the complex interplay between reaction rates and obtained polymer properties in the SG1 and the TEMPO mediated bulk polymerization of styrene at 396 K. The increase of the viscosity during NMP is accounted for. At higher targeted chain lengths, chain transfer to dimer and transfer from nitroxide to dimer are shown to cause the experimentally observed reduced control over the average polymer properties and to result in a clear fronting of the polymer chain length distribution. The potential of kinetic modeling to design tailor-made synthesis strategies is illustrated. Simulations indicate that careful control of the polymerization conditions allows to obtain an important improvement of the polymer properties. The approach is also applicable for NMP mediated by other alkoxyamines/nitroxides and allows to expand the application range of NMP for styrene polymerization in particular to synthesize complex polymer architectures by assembly of functionalized polymers.},
  author       = {Bentein, Lien and D'hooge, Dagmar and Reyniers, Marie-Fran\c{c}oise and Marin, Guy},
  issn         = {1022-1344},
  journal      = {MACROMOLECULAR THEORY AND SIMULATIONS},
  keyword      = {styrene,NMP,modeling,kinetics (polym.),diffusion,HIGH-CONVERSION,RATE COEFFICIENTS,THERMAL POLYMERIZATION,SOLVENT SYSTEMS,MOLECULAR-WEIGHT POLYMERS,LENGTH-DEPENDENT TERMINATION,CHLORIDE SUSPENSION POLYMERIZATION,FREE-VOLUME THEORY,ELECTRON-SPIN-RESONANCE,FREE-RADICAL POLYMERIZATION},
  language     = {eng},
  number       = {4},
  pages        = {238--265},
  title        = {Kinetic modeling as a tool to understand and improve the nitroxide mediated polymerization of styrene},
  url          = {http://dx.doi.org/10.1002/mats.201000081},
  volume       = {20},
  year         = {2011},
}

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