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Simulation of Styrene Polymerization by Monomolecular and Bimolecular Nitroxide‐Mediated Radical Processes over a Range of Reaction Conditions
Author(s) -
BelincantaXimenes Juliana,
Mesa Paola V. R.,
Lona Liliane M. F.,
VivaldoLima Eduardo,
McManus Neil T.,
Penlidis Alexander
Publication year - 2007
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200600063
Subject(s) - nitroxide mediated radical polymerization , dispersity , polymerization , chemistry , styrene , reaction rate constant , radical polymerization , kinetic energy , range (aeronautics) , reaction mechanism , polymer chemistry , photochemistry , thermodynamics , copolymer , kinetics , materials science , organic chemistry , catalysis , polymer , physics , composite material , quantum mechanics
Simulations of polymerization rate, molecular weight development and evolution of the concentrations of species participating in the reaction mechanism over a range of operating conditions, and a parameter sensitivity analysis showing the effects of temperature, activation/deactivation equilibrium constant and initial concentrations of controller and initiator (if present) on these variables are presented for the nitroxide‐mediated radical polymerization of styrene. The simulations were performed with a computer program based on a detailed reaction mechanism. The simulated profiles of conversion, number average molecular weight ( $\overline M _{\rm n}$ ), and polydispersity agree well with experimental data. Previously unknown activation energies for reactions involved in the mechanism are estimated. The temperature dependence of the kinetic rate constants obtained in this study will be useful for future modeling and optimization studies.