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An Update on the Pivotal Role of Kinetic Modeling for the Mechanistic Understanding and Design of Bulk and Solution RAFT Polymerization
Author(s) -
De Rybel Nils,
Van Steenberge Paul H. M.,
Reyniers MarieFrançoise,
BarnerKowollik Christopher,
D'hooge Dagmar R.,
Marin Guy. B.
Publication year - 2017
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.201600048
Subject(s) - raft , chain transfer , polymerization , reversible addition−fragmentation chain transfer polymerization , kinetic energy , fragmentation (computing) , chemistry , computer science , statistical physics , materials science , radical polymerization , polymer , physics , classical mechanics , organic chemistry , operating system
The importance of the development of kinetic modeling tools to mechanistically understand and design bulk and solution reversible addition fragmentation chain transfer (RAFT) polymerization is highlighted. Both deterministic and stochastic kinetic modeling methods are covered, considering a detailed reaction scheme and accounting for the impact of diffusional limitations on the reaction rates. A novel strategy is introduced to fundamentally calculate the diffusional contributions for the apparent RAFT addition and fragmentation rate coefficients. Next to literature examples, case studies are included to demonstrate that detailed theoretical studies are indispensable to completely map the effect of the polymerization conditions and RAFT agent reactivity on the control over microstructural properties and the overall polymerization time. Guidelines for future kinetic modeling activities are formulated to enhance joined theoretical and experimental research.