Utilize este identificador para referenciar este registo: http://hdl.handle.net/10198/10978
Título: Bulk crosslinking copolymerization: comparison of different modeling approaches
Autor: Lazzari, Stefano
Hamzehlou, Shaghayegh
Reyes, Yuri
Leiza, Jose Ramon
Costa, Mário Rui
Dias, Rolando
Storti, Giuseppe
Palavras-chave: Crosslinking
Modeling
Monte Carlo
Population balances
Polymerization
Data: 2014
Editora: WILEY-VCH
Citação: Lazzari, Stefano; Hamzehlou, Shaghayegh; Reyes, Yuri; Leiza, Jose Ramon; Costa, Mário Rui; Dias, Rolando; Storti, Giuseppe (2014) - Bulk crosslinking copolymerization: comparison of different modeling approaches. Macromolecular Reaction Engineering. ISSN 1862-8338. 8, p.678-695.
Resumo: The predictions of four different models of crosslinking copolymerization, Kinetic Monte Carlo (KMC), statistic/kinetic Flory/Tobita (FT) model, and two kinetic approaches based on population balance equations (PBE) (solved with generating functions (GF) and numerical fractionation (MRNF), respectively), were compared. The approaches underlying more restrictive assumptions but asking for less computational effort, FT and MRNF, lead to very satisfactory predictions in terms of average properties (sol and gel fractions, degrees of polymerizations, crosslinking densities). On the other hand, fully detailed models (KMC) as well as more computationally demanding numerical solutions of the detailed PBE (GF) become necessary when the chain length distributions are required.
Peer review: yes
URI: http://hdl.handle.net/10198/10978
ISSN: 1862-8338
Versão do Editor: http://onlinelibrary.wiley.com/doi/10.1002/mren.201400005/abstract
Aparece nas colecções:DTQB - Artigos em Revistas Indexados ao ISI/Scopus

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