Bulk Crosslinking Copolymerization: Comparison of Different Modeling Approaches uri icon


  • Shaghayegh Hamzehlou and Stefano Lazzari acknowledge the financial support from the Marie Curie Actions (initial training network Nanopoly PITN-GA-2009-238700)
  • 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.

publication date

  • June 1, 2014