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Roadmap for monomer conversion and chain length-dependent termination reactivity algorithms in kinetic Monte Carlo modeling of bulk radical polymerization

Kyann De Smit (UGent) , Yoshi Marien (UGent) , Mariya Edeleva (UGent) , Paul Van Steenberge (UGent) and Dagmar D'hooge (UGent)
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Abstract
Radical polymerization is prone to diffusional limitations on termination, leading to a rate acceleration by the gel-effect and molecular changes, with strong increases in average chain length in free radical polymerization (FRP) and improvement of the end-group functionality in reversible deactivation radical polymerization. What complicates the correct implementation of the termination rates in kinetic modeling studies is (i) the chain length and monomer conversion dependence of the individual (apparent) termination rate coefficients (k(t,app,ij) values; i,j: chain length) and (ii) the wide variations in macroradical chain length distribution (CLD) types and shapes along the polymerization and upon altering the reaction conditions, including variations in CLD modality and broadness. In this work, we compare four major kinetic Monte Carlo modeling algorithms to sample termination reaction events in bulk radical polymerization, using literature k(t,app,ij) values. We present a roadmap allowing one to select the most suited algorithm depending on the radical polymerization technique and reaction conditions, therefore opening the pathway to more correct representations of chain length and monomer conversion dependencies in radical polymerization. Case studies are related to bulk nitroxide-mediated polymerization, FRP, and pulsed laser polymerization, following an increasing complexity in the active macroradical CLD type and shape.
Keywords
Industrial and Manufacturing Engineering, General Chemistry, General Chemical Engineering, MOLECULAR-WEIGHT DISTRIBUTIONS, EVALUATED RATE COEFFICIENTS, PROPAGATION RATE COEFFICIENTS, METHYL-METHACRYLATE MMA, N-BUTYL METHACRYLATE, RAFT POLYMERIZATION, STOCHASTIC SIMULATION, BETA-SCISSION, ACRYLATE, DIFFUSION

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MLA
De Smit, Kyann, et al. “Roadmap for Monomer Conversion and Chain Length-Dependent Termination Reactivity Algorithms in Kinetic Monte Carlo Modeling of Bulk Radical Polymerization.” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, vol. 59, no. 52, 2020, pp. 22422–39, doi:10.1021/acs.iecr.0c04328.
APA
De Smit, K., Marien, Y., Edeleva, M., Van Steenberge, P., & D’hooge, D. (2020). Roadmap for monomer conversion and chain length-dependent termination reactivity algorithms in kinetic Monte Carlo modeling of bulk radical polymerization. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 59(52), 22422–22439. https://doi.org/10.1021/acs.iecr.0c04328
Chicago author-date
De Smit, Kyann, Yoshi Marien, Mariya Edeleva, Paul Van Steenberge, and Dagmar D’hooge. 2020. “Roadmap for Monomer Conversion and Chain Length-Dependent Termination Reactivity Algorithms in Kinetic Monte Carlo Modeling of Bulk Radical Polymerization.” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 59 (52): 22422–39. https://doi.org/10.1021/acs.iecr.0c04328.
Chicago author-date (all authors)
De Smit, Kyann, Yoshi Marien, Mariya Edeleva, Paul Van Steenberge, and Dagmar D’hooge. 2020. “Roadmap for Monomer Conversion and Chain Length-Dependent Termination Reactivity Algorithms in Kinetic Monte Carlo Modeling of Bulk Radical Polymerization.” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 59 (52): 22422–22439. doi:10.1021/acs.iecr.0c04328.
Vancouver
1.
De Smit K, Marien Y, Edeleva M, Van Steenberge P, D’hooge D. Roadmap for monomer conversion and chain length-dependent termination reactivity algorithms in kinetic Monte Carlo modeling of bulk radical polymerization. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. 2020;59(52):22422–39.
IEEE
[1]
K. De Smit, Y. Marien, M. Edeleva, P. Van Steenberge, and D. D’hooge, “Roadmap for monomer conversion and chain length-dependent termination reactivity algorithms in kinetic Monte Carlo modeling of bulk radical polymerization,” INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, vol. 59, no. 52, pp. 22422–22439, 2020.
@article{8686047,
  abstract     = {{Radical polymerization is prone to diffusional limitations on termination, leading to a rate acceleration by the gel-effect and molecular changes, with strong increases in average chain length in free radical polymerization (FRP) and improvement of the end-group functionality in reversible deactivation radical polymerization. What complicates the correct implementation of the termination rates in kinetic modeling studies is (i) the chain length and monomer conversion dependence of the individual (apparent) termination rate coefficients (k(t,app,ij) values; i,j: chain length) and (ii) the wide variations in macroradical chain length distribution (CLD) types and shapes along the polymerization and upon altering the reaction conditions, including variations in CLD modality and broadness. In this work, we compare four major kinetic Monte Carlo modeling algorithms to sample termination reaction events in bulk radical polymerization, using literature k(t,app,ij) values. We present a roadmap allowing one to select the most suited algorithm depending on the radical polymerization technique and reaction conditions, therefore opening the pathway to more correct representations of chain length and monomer conversion dependencies in radical polymerization. Case studies are related to bulk nitroxide-mediated polymerization, FRP, and pulsed laser polymerization, following an increasing complexity in the active macroradical CLD type and shape.}},
  author       = {{De Smit, Kyann and Marien, Yoshi and Edeleva, Mariya and Van Steenberge, Paul and D'hooge, Dagmar}},
  issn         = {{0888-5885}},
  journal      = {{INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}},
  keywords     = {{Industrial and Manufacturing Engineering,General Chemistry,General Chemical Engineering,MOLECULAR-WEIGHT DISTRIBUTIONS,EVALUATED RATE COEFFICIENTS,PROPAGATION RATE COEFFICIENTS,METHYL-METHACRYLATE MMA,N-BUTYL METHACRYLATE,RAFT POLYMERIZATION,STOCHASTIC SIMULATION,BETA-SCISSION,ACRYLATE,DIFFUSION}},
  language     = {{eng}},
  number       = {{52}},
  pages        = {{22422--22439}},
  title        = {{Roadmap for monomer conversion and chain length-dependent termination reactivity algorithms in kinetic Monte Carlo modeling of bulk radical polymerization}},
  url          = {{http://dx.doi.org/10.1021/acs.iecr.0c04328}},
  volume       = {{59}},
  year         = {{2020}},
}

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