The strength of multi-scale modeling to unveil the complexity of radical polymerization

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• 作者：Dagmar R. D&rsquo ; hooge^a ; ^b ; ^{dagmar.dhooge@ugent.be" class="auth_mail" title="E-mail the corresponding author} ; Paul H.M. Van Steenberge^a ; Marie-Franç ; oise Reyniers^a ; Guy B. Marin^a
• 关键词：ARGET ; activators regenerated by electron transfer ; ATRP ; atom transfer radical polymerization ; CLD ; chain length distribution ; CFD ; computational fluid dynamics ; CRP ; controlled radical polymerization (also known as RDRP) ; cmc ; critical micelle concentration ; COSMO-RS ; conductor-like screening model for realistic solvents ; CTA ; chain transfer agent ; CSTR ; continuous stirred tank reactor ; DMSO ; dimethyl sulfoxide ; DPMA ; 2 ; 2-dimethoxy-2-phenylacetophenone ; DoPAT ; 2-(dodecylthiocarbonothioylthio)p
• 刊名：Progress in Polymer Science
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：58
• 期：Complete
• 页码：59-89
• 全文大小：4334 K

文摘

The strength of multi-scale modeling to support the fundamental understanding and design of radical polymerization processes is illustrated, considering both controlled and free radical polymerization (CRP/FRP) in non-dispersed (bulk/solution) and dispersed (suspension/emulsion) media. At the molecular scale, the importance of joint experimental and theoretical studies is highlighted. At the micro-scale, the concept of apparent rate coefficients is elaborated to account for the possible influence of diffusional limitations on the local reaction rates. At the meso-scale, the key characteristics to fundamentally describe the evolution of the particle size distribution are covered and the possible interaction with the micro- and macro-scale is discussed. At the macro-scale, the main mathematical tools to assess the relevance of mixing and temperature gradients are provided. Several examples on CRP and FRP processes are included to showcase the modeling capabilities for each scale, focusing both on laboratory and industrial reactors.