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Application of Parameter Selection and Estimation Techniques in a Thermal Styrene Polymerization Model
Author(s) -
Woloszyn John D.,
McAuley Kimberley B.
Publication year - 2011
Publication title -
macromolecular reaction engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 32
eISSN - 1862-8338
pISSN - 1862-832X
DOI - 10.1002/mren.201100021
Subject(s) - styrene , polymerization , chain transfer , sensitivity (control systems) , ranking (information retrieval) , thermodynamics , materials science , range (aeronautics) , polymer chemistry , biological system , mathematics , computer science , chemistry , polymer , radical polymerization , copolymer , organic chemistry , physics , artificial intelligence , engineering , composite material , biology , electronic engineering
A model is developed to describe thermally‐initiated polymerization of styrene between 100 and 170 °C. The model accounts for generation and consumption of styrene adduct. Chain transfer to adduct is the only transfer reaction used. Autoacceleration is modeled using the break‐point method of Hui and Hamielec. Using formal ranking and parameter selection techniques that account for parameter sensitivity, correlation and uncertainty, 4 of the 40 model parameters are selected for estimation to improve fit between model predictions and data. After estimation, the model predicts conversion data with a standard error of 5%, and provides excellent fit to a MWD curve obtained at 100 °C. Simulation results confirm that high‐temperature degradation reactions are not important in the temperature range of interest.