An Update on the Pivotal Role of Kinetic Modeling for the Mechanistic Understanding and Design of Bulk and Solution RAFT Polymerization
An Update on the Pivotal Role of Kinetic Modeling for the Mechanistic Understanding and Design of Bulk and Solution RAFT Polymerization
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DOI：
10.1002/mats.201600048
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发表时间：
2017-01-01
影响因子：
1.4
通讯作者：
Marin, Guy. B.
中科院分区：
文献类型：
--
作者：
De Rybel, Nils;Van Steenberge, Paul H. M.;Marin, Guy. B.
强调了动力学建模工具的开发对从力学上理解和设计本体和溶液的可逆加成、断裂链转移(RAFT)聚合的重要性。包括确定性和随机动力学建模方法，考虑了详细的反应方案，并考虑了扩散限制对反应速率的影响。引入了一种新的策略来从根本上计算表观RAFT加成系数和碎片率系数的扩散贡献。除了文献实例，还包括案例研究，以证明详细的理论研究是必不可少的，以完整地描绘聚合条件和RAFT试剂反应性对微观结构性能和总体聚合时间控制的影响。制定了未来动力学建模活动的指导方针，以加强联合的理论和实验研究。
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.