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Methodology for kinetic modeling of atom transfer radical polymerization

Dagmar D'hooge (UGent) , Marie-Françoise Reyniers (UGent) and Guy Marin (UGent)
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Organization
Abstract
A methodology for kinetic modeling of atom transfer radical polymerization is developed allowing to calculate the monomer conversion, the fraction of polymer molecules having end group functionality, the full molar mass distribution (MMD) of the dormant polymer and the number, mass, and z based average molar mass of the dead and dormant polymer. The developed methodology is based on an extension of the method of moments and allows an accurate description of the contribution of the polymer molecules with a high molar mass to the MMD of the polymer. Diffusional limitations on all considered reaction steps are systematically accounted for. Simulation results are in good agreement with experimental observations. Moreover, the methodology allows a detailed description of the broadness and the skewness of the MMD of the polymer.
Keywords
diffusion, ATRP, methylmethacrylate, molar mass distribution, kinetic modeling, MOLECULAR-WEIGHT DISTRIBUTION, FREE-VOLUME THEORY, CHLORIDE SUSPENSION POLYMERIZATION, DIFFUSION-CONTROLLED REACTIONS, SUPERCRITICAL CARBON-DIOXIDE, TRANSITION-METAL-COMPLEXES, TERMINATION RATE-PROCESSES, ACTIVATION RATE CONSTANTS, METHYL-METHACRYLATE, SOLVENT SYSTEMS

Citation

Please use this url to cite or link to this publication:

MLA
D’hooge, Dagmar, Marie-Françoise Reyniers, and Guy Marin. “Methodology for Kinetic Modeling of Atom Transfer Radical Polymerization.” MACROMOLECULAR REACTION ENGINEERING 3.4 (2009): 185–209. Print.
APA
D’hooge, D., Reyniers, M.-F., & Marin, G. (2009). Methodology for kinetic modeling of atom transfer radical polymerization. MACROMOLECULAR REACTION ENGINEERING, 3(4), 185–209.
Chicago author-date
D’hooge, Dagmar, Marie-Françoise Reyniers, and Guy Marin. 2009. “Methodology for Kinetic Modeling of Atom Transfer Radical Polymerization.” Macromolecular Reaction Engineering 3 (4): 185–209.
Chicago author-date (all authors)
D’hooge, Dagmar, Marie-Françoise Reyniers, and Guy Marin. 2009. “Methodology for Kinetic Modeling of Atom Transfer Radical Polymerization.” Macromolecular Reaction Engineering 3 (4): 185–209.
Vancouver
1.
D’hooge D, Reyniers M-F, Marin G. Methodology for kinetic modeling of atom transfer radical polymerization. MACROMOLECULAR REACTION ENGINEERING. 2009;3(4):185–209.
IEEE
[1]
D. D’hooge, M.-F. Reyniers, and G. Marin, “Methodology for kinetic modeling of atom transfer radical polymerization,” MACROMOLECULAR REACTION ENGINEERING, vol. 3, no. 4, pp. 185–209, 2009.
@article{786127,
  abstract     = {A methodology for kinetic modeling of atom transfer radical polymerization is developed allowing to calculate the monomer conversion, the fraction of polymer molecules having end group functionality, the full molar mass distribution (MMD) of the dormant polymer and the number, mass, and z based average molar mass of the dead and dormant polymer. The developed methodology is based on an extension of the method of moments and allows an accurate description of the contribution of the polymer molecules with a high molar mass to the MMD of the polymer. Diffusional limitations on all considered reaction steps are systematically accounted for. Simulation results are in good agreement with experimental observations. Moreover, the methodology allows a detailed description of the broadness and the skewness of the MMD of the polymer.},
  author       = {D'hooge, Dagmar and Reyniers, Marie-Françoise and Marin, Guy},
  issn         = {1862-832X},
  journal      = {MACROMOLECULAR REACTION ENGINEERING},
  keywords     = {diffusion,ATRP,methylmethacrylate,molar mass distribution,kinetic modeling,MOLECULAR-WEIGHT DISTRIBUTION,FREE-VOLUME THEORY,CHLORIDE SUSPENSION POLYMERIZATION,DIFFUSION-CONTROLLED REACTIONS,SUPERCRITICAL CARBON-DIOXIDE,TRANSITION-METAL-COMPLEXES,TERMINATION RATE-PROCESSES,ACTIVATION RATE CONSTANTS,METHYL-METHACRYLATE,SOLVENT SYSTEMS},
  language     = {eng},
  number       = {4},
  pages        = {185--209},
  title        = {Methodology for kinetic modeling of atom transfer radical polymerization},
  url          = {http://dx.doi.org/10.1002/mren.200800051},
  volume       = {3},
  year         = {2009},
}

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