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Modeling the Product Composition During Controlled Radical Polymerizations with Mono‐ and Bifunctional Alkoxyamines
Author(s) -
Drache Marco
Publication year - 2009
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.200950106
Subject(s) - bifunctional , nitroxide mediated radical polymerization , radical , dissociation (chemistry) , polymerization , radical polymerization , chemistry , monte carlo method , polymer chemistry , photochemistry , thermodynamics , organic chemistry , catalysis , polymer , physics , mathematics , statistics
The objective of this paper is to present a kinetic model for simulating the nitroxide controlled radical polymerization initiated with mono‐ and bifunctional alkoxyamines. The model approach was validated by experimental data. The simulated product composition mainly depends on the equilibrium constants K (=k d /k c ) of dissociation/combination reaction between dormant and active species. Our investigations include polymerizations under stationary state conditions (nitroxide TEMPO) and in the kinetic regime of persistent radical effect (nitroxide BIPNO). Combination reactions of the propagating radicals cause loss of functionality and dormant chains. The applied Monte Carlo approach provides detailed information about the microstructure of the reaction products.