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

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 molecu...

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Vydané v:Progress in polymer science Ročník 58; s. 59 - 89
Hlavní autori: D’hooge, Dagmar R., Van Steenberge, Paul H.M., Reyniers, Marie-Françoise, Marin, Guy B.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Elsevier Ltd 01.07.2016
Predmet:
Ab initio
Chain length distribution
Controlled radical polymerization
Emulsion polymerization
Fiber reinforced plastics
Free radical polymerization
Mathematical models
Modelling
Multi-scale modeling
Particle size distribution
Polymerization
Radicals
Strength
Temperature gradient
CFD
CRP
DPMA
Controlled radical polymerization
DMSO
FRP
DoPAT
PMDETA
MDSD
Multi-scale modeling
LDPE
S-2-EP-OEX
DFT
RAFT-CLD-T
Chain length distribution
PLP
RDRP
ME6TREN
RAFT
SARA
SG1
ARGET
MMA
PSD
ESR
SET-LRP
ICAR
LCB
VC
ATRP
NMP
SEC
CTA
CSTR
Free radical polymerization
Particle size distribution
Ab initio
nBuA
SCB
VTST
cmc
CLD
COSMO-RS
TEMPO
PVC
ISSN:0079-6700, 1873-1619
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Shrnutí: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.
Bibliografia:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0079-6700
1873-1619
DOI:10.1016/j.progpolymsci.2016.04.002