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Author(s): Stefano Lazzari
Shaghayegh Hamzehlou
Yuri Reyes
Jose Ramon Leiza
Mário Rui P. F. N. Costa
Rolando C. S. Dias
Giuseppe Storti
Title: Bulk crosslinking copolymerization: comparison of different modeling approaches
Issue Date: 2014
Abstract: The predictions of four different models of crosslinking copolymerization,Kinetic Monte Carlo(KMC), statistic/kinetic Flory/Tobita (FT) model, and two kinetic approaches based onpopulation balance equations (PBE) (solved with generating functions (GF) and numericalfractionation (MRNF), respectively), were compared. The approaches underlying more restrictive assumptions but asking for less computational effort, FT and MRNF, lead to verysatisfactory predictions in terms of averageproperties (sol and gel fractions, degrees ofpolymerizations, crosslinking densities). On theother hand, fully detailed models (KMC) as well asmore computationally demanding numericalsolutions of the detailed PBE (GF) become necessary when the chain length distributions arerequired.
Subject: Engenharia química, Engenharia química
Chemical engineering, Chemical engineering
Scientific areas: Ciências da engenharia e tecnologias::Engenharia química
Engineering and technology::Chemical engineering
Related Information: info:eu-repo/grantAgreement/COMISSÃO EUROPEIA/7.º Programa-Quadro de IDT/PITN-GA-2009-238700/Hybrid Models for Tailoring Nano-Architectures of polymers/NANOPOLY
info:eu-repo/grantAgreement/FCT - Fundação para a Ciência e Tecnologia/Projetos Estratégicos/PEst-C/EQB/LA0020/2013/PROJECTO ESTRATÉGICO - LA 20 - 2013-2014/LA 20
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FEUP - Artigo em Revista Científica Internacional

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