Identification of a dynamic model of the N-vinylcaprolactam-co-glycidyl methacrylate microgel synthesis

Kaven, Luise F.; Nevolianis, Thomas; Wolter, Nadja; Mhamdi, Adel; Pich, Andrij; Mitsos, Alexander; Leonhard, Kai

doi:10.1016/b978-0-443-15274-0.50129-3

Cited by 1 publication

(2 citation statements)

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“…In previous studies, 35,37,38 we have reported a high degree of consistency between the experimentally measured and computationally determined parameter values, including the system of NIPAM and BIS. Similarly, quantum mechanical calculations have been successfully used in accurately determining reaction rate constants for a wide range of systems across various studies.…”

Section: Introductionsupporting

confidence: 53%

“…Furthermore, good starting values and reasonable parameter bounds for the estimation problem are crucial. As we showed in our previous work, 35,38 it is beneficial to include parameters calculated via quantum mechanical calculations and the respective calculation confidence intervals as bounds in the parameter estimation to improve the fit between simulation and experiment.…”

Section: Quantum Mechanical Calculations Of Reaction Enthalpies and R...mentioning

confidence: 99%

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Dynamic Modeling for Synthesis of Tailored Microgels with Charged Domains

Kaven,

Keil,

Wolter

et al. 2024

Ind. Eng. Chem. Res.

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Charged microgels are promising for different applications due to their multiresponsive nature. Achieving tailored microgel properties necessitates synthesis monitoring and computational modeling. However, process analytics of multicomponent solutions occurring during charged microgel synthesis face challenges. Furthermore, existing modeling approaches employ steady-state models while lacking fully determined kinetic parameter values. In this contribution, we use Raman spectroscopy and indirect hard modeling to measure concentrations of samples obtained during the synthesis of charged microgels and predict the monomer content. Additionally, we derive a dynamic synthesis model for charged microgels including pH dependence. Based on the data obtained from Raman spectroscopy, calorimetry, and quantum mechanical computations, we estimate a complete set of reaction parameter values for the synthesis of poly(N-isopropylacrylamide-co-methacrylic) acid microgels. The dynamic model allows simulation of the microgel synthesis, revealing effects of pH changes. Thus, this work represents an important step toward the model-based production of tailored multiresponsive microgels.

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Section: Introductionsupporting

confidence: 53%

Section: Quantum Mechanical Calculations Of Reaction Enthalpies and R...mentioning

confidence: 99%