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Stochastic Simulation of Imperfect Mixing in Free Radical Polymerization
Author(s) -
Hernandez Hugo F.,
Tauer Klaus
Publication year - 2008
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200851107
Subject(s) - mixing (physics) , polymerization , imperfect , radical polymerization , chain transfer , diffusion , mass transfer , statistical physics , materials science , complete mixing , thermodynamics , chemistry , polymer chemistry , polymer , physics , composite material , quantum mechanics , linguistics , philosophy
A modified algorithm for the stochastic simulation of chemical reactions subject to mass transfer limitation (imperfect mixing) is presented. This algorithm takes into account the mixing by diffusion of the reacting species between two consecutive reactions. The method is used to simulate the effect of mass transfer limitation in free‐radical polymerization. Since this is a stiff reaction network, a hybrid stochastic‐deterministic approach is considered. The hybrid stochastic algorithm under imperfect mixing (HSSA‐IM) is applied to the bulk polymerization of methyl methacrylate up to high conversions. The accuracy of the algorithm relies on the precise determination of diffusion coefficients during the reaction.