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Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene

Yi-Yang Wu, Freddy L. Figueira (UGent) , Paul Van Steenberge (UGent) , Dagmar D'hooge (UGent) , Yin-Ning Zhou and Zheng-Hong Luo
(2021) CHEMICAL ENGINEERING JOURNAL. 425.
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Abstract
A challenge for the design of nonlinear polymerization is the full appreciation of the impact of side reactions, demanding the development of modeling techniques to determine the associated kinetic parameters while using the most important experimental responses. Here the combination of computationally inexpensive method of moments (MoM) kinetic simulations and dedicated principal component analysis (PCA) is put forward as a promising strategy to be successful in this respect. Focus is on (radical) vinyl grafting of chains containing unsaturations, selecting styrene (St) as monomer and polybutadiene (PB) as backbone, and low St conversions accounting for diffusional limitations on termination. It is highlighted that the less studied macropropagation cannot be directly ignored and a combined set of experimental responses related to free polystyrene and grafted copolymer (GC) average product properties is recommended for kinetic parameter estimation. This is supported by regression analysis considering in silico generated experimental data compensated for random noise and considering a validated end-chain approximation.
Keywords
Kinetic modeling, Method of moments, Vinyl graft polymerization, Principal component analysis, Parameter estimation, FREE-RADICAL COPOLYMERIZATION, MODEL-BASED DESIGN, POLYMERIZATION, ACRYLATE, BATCH, MICROSTRUCTURE, METHACRYLATE, ESTIMABILITY, SIMULATION, SEMIBATCH

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MLA
Wu, Yi-Yang, et al. “Bridging Principal Component Analysis and Method of Moments Based Parameter Estimation for Grafting of Polybutadiene with Styrene.” CHEMICAL ENGINEERING JOURNAL, vol. 425, 2021, doi:10.1016/j.cej.2021.130463.
APA
Wu, Y.-Y., Figueira, F. L., Van Steenberge, P., D’hooge, D., Zhou, Y.-N., & Luo, Z.-H. (2021). Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene. CHEMICAL ENGINEERING JOURNAL, 425. https://doi.org/10.1016/j.cej.2021.130463
Chicago author-date
Wu, Yi-Yang, Freddy L. Figueira, Paul Van Steenberge, Dagmar D’hooge, Yin-Ning Zhou, and Zheng-Hong Luo. 2021. “Bridging Principal Component Analysis and Method of Moments Based Parameter Estimation for Grafting of Polybutadiene with Styrene.” CHEMICAL ENGINEERING JOURNAL 425. https://doi.org/10.1016/j.cej.2021.130463.
Chicago author-date (all authors)
Wu, Yi-Yang, Freddy L. Figueira, Paul Van Steenberge, Dagmar D’hooge, Yin-Ning Zhou, and Zheng-Hong Luo. 2021. “Bridging Principal Component Analysis and Method of Moments Based Parameter Estimation for Grafting of Polybutadiene with Styrene.” CHEMICAL ENGINEERING JOURNAL 425. doi:10.1016/j.cej.2021.130463.
Vancouver
1.
Wu Y-Y, Figueira FL, Van Steenberge P, D’hooge D, Zhou Y-N, Luo Z-H. Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene. CHEMICAL ENGINEERING JOURNAL. 2021;425.
IEEE
[1]
Y.-Y. Wu, F. L. Figueira, P. Van Steenberge, D. D’hooge, Y.-N. Zhou, and Z.-H. Luo, “Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene,” CHEMICAL ENGINEERING JOURNAL, vol. 425, 2021.
@article{8715795,
  abstract     = {{A challenge for the design of nonlinear polymerization is the full appreciation of the impact of side reactions, demanding the development of modeling techniques to determine the associated kinetic parameters while using the most important experimental responses. Here the combination of computationally inexpensive method of moments (MoM) kinetic simulations and dedicated principal component analysis (PCA) is put forward as a promising strategy to be successful in this respect. Focus is on (radical) vinyl grafting of chains containing unsaturations, selecting styrene (St) as monomer and polybutadiene (PB) as backbone, and low St conversions accounting for diffusional limitations on termination. It is highlighted that the less studied macropropagation cannot be directly ignored and a combined set of experimental responses related to free polystyrene and grafted copolymer (GC) average product properties is recommended for kinetic parameter estimation. This is supported by regression analysis considering in silico generated experimental data compensated for random noise and considering a validated end-chain approximation.}},
  articleno    = {{130463}},
  author       = {{Wu, Yi-Yang and Figueira, Freddy L. and Van Steenberge, Paul and D'hooge, Dagmar and Zhou, Yin-Ning and Luo, Zheng-Hong}},
  issn         = {{1385-8947}},
  journal      = {{CHEMICAL ENGINEERING JOURNAL}},
  keywords     = {{Kinetic modeling,Method of moments,Vinyl graft polymerization,Principal component analysis,Parameter estimation,FREE-RADICAL COPOLYMERIZATION,MODEL-BASED DESIGN,POLYMERIZATION,ACRYLATE,BATCH,MICROSTRUCTURE,METHACRYLATE,ESTIMABILITY,SIMULATION,SEMIBATCH}},
  language     = {{eng}},
  pages        = {{14}},
  title        = {{Bridging principal component analysis and method of moments based parameter estimation for grafting of polybutadiene with styrene}},
  url          = {{http://doi.org/10.1016/j.cej.2021.130463}},
  volume       = {{425}},
  year         = {{2021}},
}
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