Mathematical modeling of styrene and butyl acrylate homopolymerization via the reversible addition-fragmentation mechanism

Ulitin, N. V.; Shirokikh, E. B.; Nasyrov, I. I.; Kalinina, D. Sh.; Сидельникова, В. А.; Samarin, E. V.; Deberdeev, R. Ya.

doi:10.1134/s0023158414020141

Cited by 4 publications

(1 citation statement)

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“…A second important process parameter is the set of reaction conditions, i.e., the concentrations of the reaction partners and the polymerization temperature. Previous kinetic studies on batch RAFT polymerization have for example shown that [ R 0 X ] 0 : [ I 2 ] 0 needs to be fine‐tuned to enable a sufficiently fast RAFT polymerization with a minimal level of microstructural control. For a too high [ R 0 X ] 0 : [ I 2 ] 0 , control is guaranteed but no industrially relevant polymerization times are obtained.…”

Section: Introductionmentioning

confidence: 99%

An Update on the Pivotal Role of Kinetic Modeling for the Mechanistic Understanding and Design of Bulk and Solution RAFT Polymerization

Rybel

Steenberge

Reyniers

et al. 2016

Macro Theory & Simulations

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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.

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Section: Introductionmentioning

confidence: 99%