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Modeling the reaction event history and microstructure of individual macrospecies in post-polymerization modification

Julio César Hernández Ortiz (UGent) , Paul Van Steenberge (UGent) , Marie-Françoise Reyniers (UGent) , Guy Marin (UGent) , Dagmar D'hooge (UGent) , Jan Duchateau, Klaas Remerie, Carolina Toloza, Ana Luisa Vaz and Fons Schreurs
(2017) AICHE JOURNAL. 63(11). p.4944-4961
Author
Organization
Abstract
For postpolymerization modification, a novel kinetic Monte Carlo (kMC) modeling strategy for the description of the reaction event history and the evolution of the microstructure of individual macrospecies with a complex topology is presented. The kMC model allows the kinetic analysis of free radical induced grafting of vinyl monomers onto polyethylene (PE) chains, assuming isothermal conditions and perfect macromixing and accounting for diffusional limitations on the microscale. Not only average characteristics such as the monomer conversion, grafting selectivity and yield, but also the chain length distribution (CLD) of all macromolecular species types, the average “from/to” grafting and crosslinking density, the number of grafts and cross-links per individual macromolecule, the chain length of every graft, and the CLD of the grafted chains are calculated. Under typical grafting conditions, depropagation and diffusional limitations cannot be ignored. The functionalization occurs mainly on those macrospecies in the PE-CLD with a high mass concentration.
Keywords
MONTE-CARLO-SIMULATION, TWIN-SCREW EXTRUDER, STIRRED-TANK REACTOR, MALEIC-ANHYDRIDE, KINETIC-MODEL, POLYMERIZATION KINETICS, RADICAL POLYMERIZATION, INTERNAL MIXER, POLYOLEFIN, COPOLYMERIZATION

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Citation

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MLA
Hernández Ortiz, Julio César, et al. “Modeling the Reaction Event History and Microstructure of Individual Macrospecies in Post-Polymerization Modification.” AICHE JOURNAL, vol. 63, no. 11, 2017, pp. 4944–61, doi:10.1002/aic.15842.
APA
Hernández Ortiz, J. C., Van Steenberge, P., Reyniers, M.-F., Marin, G., D’hooge, D., Duchateau, J., … Schreurs, F. (2017). Modeling the reaction event history and microstructure of individual macrospecies in post-polymerization modification. AICHE JOURNAL, 63(11), 4944–4961. https://doi.org/10.1002/aic.15842
Chicago author-date
Hernández Ortiz, Julio César, Paul Van Steenberge, Marie-Françoise Reyniers, Guy Marin, Dagmar D’hooge, Jan Duchateau, Klaas Remerie, Carolina Toloza, Ana Luisa Vaz, and Fons Schreurs. 2017. “Modeling the Reaction Event History and Microstructure of Individual Macrospecies in Post-Polymerization Modification.” AICHE JOURNAL 63 (11): 4944–61. https://doi.org/10.1002/aic.15842.
Chicago author-date (all authors)
Hernández Ortiz, Julio César, Paul Van Steenberge, Marie-Françoise Reyniers, Guy Marin, Dagmar D’hooge, Jan Duchateau, Klaas Remerie, Carolina Toloza, Ana Luisa Vaz, and Fons Schreurs. 2017. “Modeling the Reaction Event History and Microstructure of Individual Macrospecies in Post-Polymerization Modification.” AICHE JOURNAL 63 (11): 4944–4961. doi:10.1002/aic.15842.
Vancouver
1.
Hernández Ortiz JC, Van Steenberge P, Reyniers M-F, Marin G, D’hooge D, Duchateau J, et al. Modeling the reaction event history and microstructure of individual macrospecies in post-polymerization modification. AICHE JOURNAL. 2017;63(11):4944–61.
IEEE
[1]
J. C. Hernández Ortiz et al., “Modeling the reaction event history and microstructure of individual macrospecies in post-polymerization modification,” AICHE JOURNAL, vol. 63, no. 11, pp. 4944–4961, 2017.
@article{8536602,
  abstract     = {{For postpolymerization modification, a novel kinetic Monte Carlo (kMC) modeling strategy for the description of the
reaction event history and the evolution of the microstructure of individual macrospecies with a complex topology is
presented. The kMC model allows the kinetic analysis of free radical induced grafting of vinyl monomers onto polyethylene (PE) chains, assuming isothermal conditions and perfect macromixing and accounting for diffusional limitations on the microscale. Not only average characteristics such as the monomer conversion, grafting selectivity and yield, but also the chain length distribution (CLD) of all macromolecular species types, the average “from/to” grafting and crosslinking density, the number of grafts and cross-links per individual macromolecule, the chain length of every graft, and the CLD of the grafted chains are calculated. Under typical grafting conditions, depropagation and diffusional limitations cannot be ignored. The functionalization occurs mainly on those macrospecies in the PE-CLD with a high mass concentration.}},
  author       = {{Hernández Ortiz, Julio César and Van Steenberge, Paul and Reyniers, Marie-Françoise and Marin, Guy and D'hooge, Dagmar and Duchateau, Jan and Remerie, Klaas and Toloza, Carolina and Vaz, Ana Luisa and Schreurs, Fons}},
  issn         = {{0001-1541}},
  journal      = {{AICHE JOURNAL}},
  keywords     = {{MONTE-CARLO-SIMULATION,TWIN-SCREW EXTRUDER,STIRRED-TANK REACTOR,MALEIC-ANHYDRIDE,KINETIC-MODEL,POLYMERIZATION KINETICS,RADICAL POLYMERIZATION,INTERNAL MIXER,POLYOLEFIN,COPOLYMERIZATION}},
  language     = {{eng}},
  number       = {{11}},
  pages        = {{4944--4961}},
  title        = {{Modeling the reaction event history and microstructure of individual macrospecies in post-polymerization modification}},
  url          = {{http://doi.org/10.1002/aic.15842}},
  volume       = {{63}},
  year         = {{2017}},
}
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