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Simulating acrylate polymerization reactions: toward improved mechanistic understanding and reliable parameter estimates
Author(s) -
Busch Markus,
Müller Matthias
Publication year - 2004
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.200450231
Subject(s) - acrylate , monomer , polymer , radical , polymerization , radical polymerization , chain transfer , kinetic energy , kinetic scheme , materials science , cascade , reaction mechanism , polymer chemistry , chemistry , organic chemistry , composite material , physics , catalysis , quantum mechanics , chromatography
It is well accepted that free‐radical acrylate polymerizations are governed by a complex coupled kinetic mechanism consisting of propagation, termination and inter‐molecular transfer to small species such as monomer or modifiers, together with intra‐ and inter‐molecular transfer reactions to polymer. Propagation, β‐scission or termination of the transient secondary/tertiary radicals formed following transfer to polymer is possible. This reaction cascade strongly affects the micro‐structural characteristics of the polymer and its application properties. Individual parts of this mechanism have been discussed on many occasions. However, a general approach for determining the rate coefficients for the full kinetic scheme has been missing. Such an approach is developed in this communication.