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- Title
An Update on the Pivotal Role of Kinetic Modeling for the Mechanistic Understanding and Design of Bulk and Solution RAFT Polymerization.
- Authors
De Rybel, Nils; Van Steenberge, Paul H. M.; Reyniers, Marie‐Françoise; Barner‐Kowollik, Christopher; D'hooge, Dagmar R.; Marin, Guy. B.
- Abstract
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.
- Subjects
CHAIN transfer (Chemistry); COPOLYMERS; MICROSTRUCTURE; CHAIN length (Chemistry); STOCHASTIC models
- Publication
Macromolecular Theory & Simulations, 2017, Vol 26, Issue 1, pn/a
- ISSN
1022-1344
- Publication type
Article
- DOI
10.1002/mats.201600048