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Bulk Crosslinking Copolymerization: Comparison of Different Modeling Approaches
Author(s) -
Lazzari Stefano,
Hamzehlou Shaghayegh,
Reyes Yuri,
Leiza Jose Ramon,
Costa Mário Rui P. F. N.,
Dias Rolando C. S.,
Storti Giuseppe
Publication year - 2014
Publication title -
macromolecular reaction engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 32
eISSN - 1862-8338
pISSN - 1862-832X
DOI - 10.1002/mren.201400005
Subject(s) - copolymer , statistical physics , kinetic monte carlo , monte carlo method , kinetic energy , thermodynamics , statistic , population , materials science , mathematics , physics , polymer , statistics , classical mechanics , demography , sociology , composite material
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.