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A two-phase stochastic model to describe mass transport and kinetics during reactive processing of polyolefins

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Abstract
Free radical induced grafting (FRIG) of polyolefins is described at industrially relevant time scales at which phase segregation occurs, leading to the formation of a monomer-and polyolefin-rich phase. The mass transfer of oligomeric species is accounted for using overall average mass transfer coefficients. Model validation is illustrated for FRIG with a non-homopolymerizable monomer based on experimental data on monomer conversion and functionalization degrees. Comparison with an approximate single-phase model highlights that due to phase segregation the reaction rate and the functionalization degree significantly decrease due to a different role of diffusional limitation on termination, whereas the grafting degree and density are unaffected on an overall monomer conversion basis. This mismatch with the single-phase model is enlarged with a homopolymerizable monomer. The polyolefin-rich phase is there characterized by lower monomer concentrations whose grafting kinetics are strongly affected by depropagation, compensating for influences caused by diffusional limitations on termination. For such monomers, the functionalization selectivity can display even a maximum as a function of the overall monomer conversion.
Keywords
Industrial and Manufacturing Engineering, General Chemistry, General Chemical Engineering, Environmental Chemistry, Kinetic Monte Carlo, Multiphase reaction, Post-polymerization modification, Grafting, Partitioning, MONTE-CARLO-SIMULATION, TWIN-SCREW EXTRUDER, MALEIC-ANHYDRIDE, METHYL-METHACRYLATE, POLYPROPYLENE, GRAFT, POLYMERIZATION, COMPATIBILIZATION, COPOLYMERIZATION, DEGRADATION

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MLA
Hernández Ortiz, Julio César, et al. “A Two-Phase Stochastic Model to Describe Mass Transport and Kinetics during Reactive Processing of Polyolefins.” CHEMICAL ENGINEERING JOURNAL , vol. 377, Elsevier, 2019.
APA
Hernández Ortiz, J. C., Van Steenberge, P., Duchateau, J. N. E., Toloza, C., Schreurs, F., Reyniers, M.-F., … D’hooge, D. (2019). A two-phase stochastic model to describe mass transport and kinetics during reactive processing of polyolefins. CHEMICAL ENGINEERING JOURNAL , 377.
Chicago author-date
Hernández Ortiz, Julio César, Paul Van Steenberge, Jan N. E. Duchateau, Carolina Toloza, Fons Schreurs, Marie-Françoise Reyniers, Guy Marin, and Dagmar D’hooge. 2019. “A Two-Phase Stochastic Model to Describe Mass Transport and Kinetics during Reactive Processing of Polyolefins.” CHEMICAL ENGINEERING JOURNAL 377.
Chicago author-date (all authors)
Hernández Ortiz, Julio César, Paul Van Steenberge, Jan N. E. Duchateau, Carolina Toloza, Fons Schreurs, Marie-Françoise Reyniers, Guy Marin, and Dagmar D’hooge. 2019. “A Two-Phase Stochastic Model to Describe Mass Transport and Kinetics during Reactive Processing of Polyolefins.” CHEMICAL ENGINEERING JOURNAL 377.
Vancouver
1.
Hernández Ortiz JC, Van Steenberge P, Duchateau JNE, Toloza C, Schreurs F, Reyniers M-F, et al. A two-phase stochastic model to describe mass transport and kinetics during reactive processing of polyolefins. CHEMICAL ENGINEERING JOURNAL . 2019;377.
IEEE
[1]
J. C. Hernández Ortiz et al., “A two-phase stochastic model to describe mass transport and kinetics during reactive processing of polyolefins,” CHEMICAL ENGINEERING JOURNAL , vol. 377, 2019.
@article{8587783,
  abstract     = {Free radical induced grafting (FRIG) of polyolefins is described at industrially relevant time scales at which phase segregation occurs, leading to the formation of a monomer-and polyolefin-rich phase. The mass transfer of oligomeric species is accounted for using overall average mass transfer coefficients. Model validation is illustrated for FRIG with a non-homopolymerizable monomer based on experimental data on monomer conversion and functionalization degrees. Comparison with an approximate single-phase model highlights that due to phase segregation the reaction rate and the functionalization degree significantly decrease due to a different role of diffusional limitation on termination, whereas the grafting degree and density are unaffected on an overall monomer conversion basis. This mismatch with the single-phase model is enlarged with a homopolymerizable monomer. The polyolefin-rich phase is there characterized by lower monomer concentrations whose grafting kinetics are strongly affected by depropagation, compensating for influences caused by diffusional limitations on termination. For such monomers, the functionalization selectivity can display even a maximum as a function of the overall monomer conversion.},
  articleno    = {119980},
  author       = {Hernández Ortiz, Julio César and Van Steenberge, Paul and Duchateau, Jan N. E. and Toloza, Carolina and Schreurs, Fons and Reyniers, Marie-Françoise and Marin, Guy and D'hooge, Dagmar},
  issn         = {1385-8947},
  journal      = {CHEMICAL ENGINEERING JOURNAL },
  keywords     = {Industrial and Manufacturing Engineering,General Chemistry,General Chemical Engineering,Environmental Chemistry,Kinetic Monte Carlo,Multiphase reaction,Post-polymerization modification,Grafting,Partitioning,MONTE-CARLO-SIMULATION,TWIN-SCREW EXTRUDER,MALEIC-ANHYDRIDE,METHYL-METHACRYLATE,POLYPROPYLENE,GRAFT,POLYMERIZATION,COMPATIBILIZATION,COPOLYMERIZATION,DEGRADATION},
  language     = {eng},
  location     = {Florence, ITALY},
  publisher    = {Elsevier},
  title        = {A two-phase stochastic model to describe mass transport and kinetics during reactive processing of polyolefins},
  url          = {http://dx.doi.org/10.1016/j.cej.2018.09.141},
  volume       = {377},
  year         = {2019},
}

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