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Simulation model for network formation in free‐radical crosslinking copolymerization: Pregelation period
Author(s) -
Tobita Hidetaka
Publication year - 1993
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1993.040020512
Subject(s) - branching (polymer chemistry) , copolymer , monomer , polymer , non equilibrium thermodynamics , bethe lattice , molecule , network formation , materials science , monte carlo method , polymer chemistry , kinetics , lattice model (finance) , chemical physics , statistical physics , thermodynamics , computational chemistry , chemistry , physics , computer science , organic chemistry , mathematics , statistics , quantum mechanics , world wide web , ising model , composite material
A new simulation model for network formation in free‐radical copolymerization of vinyl and divinyl monomers is proposed. This model is based on the crosslinking density distribution of the primary polymer molecules that results from a kinetically controlled network formation. The crosslinking density distribution provides information on how each chain is connected to other chains and therefore, a detailed analysis of the kinetics of network formation becomes possible by application of Monte Carlo simulations. In this method, not only averages but also various distributions, such as molecular weight distribution and distribution of crosslinked units as well as of unreacted pendant double bonds among various polymer molecules, can be calculated. The present theory is a direct solution for the Bethe lattice formed under nonequilibrium conditions, and therefore, it can be used to examine the applicability of the earlier theories of network formation to kinetically controlled systems. The present method is quite general and can be applied to various complex reactions systems that involve crosslinking, branching, cryclization and degradation in a nonequilibrium system.