COMPUTER-SIMULATION OF NETWORK FORMATION IN FREE-RADICAL CROSS-LINKING COPOLYMERIZATION

A new Monte Carlo simulation model for the kinetics of network formati on in free-radical copolymerization of vinyl and divinyl monomers is u sed to investigate various important property changes during polymeriz ation, such as the whole molecular weight distribution profile, the di stribution of crosslink points among various polymer molecules, weight fraction of gel and sol as well as the spatial distribution of the cr osslinked polymer chains. This simulation model does not assume a fini te reaction system as an approximation for the infinite system, but em ploys a sampling technique in which polymers are sampled from an infin ite number of polymer molecules in the reaction system. The structure of each crosslinked polymer is simulated based on the crosslinking den sity distribution of the primary polymer molecules that results from a kinetically controlled network formation. The proposed simulation met hod is quite general and can be applied to various complex polymerizat ion reactions that involve crosslinking and branching in a kinetically controlled system irrespective of reactor types used.