A kinetic gelation method for the simulation of free-radical polymerizations

Abstract A new kinetic gelation simulation is presented to describe homopolymerizations of tetrafunctional monomers. The new simulation involves the incorporation of monomer molecules which occupy multiple sites with their functional groups at the ends, initiator molecules which decay into two radicals per initiator, and the incorporation of a crankshaft-type motion for all of the species on a face-centered cubic lattice. Illustrations of the simulation are presented along with results which indicate that a maximum conversion is attained and that the reactivity of the pendant functional group varies greatly over the course of the reaction due to the heterogeneity that appears during the polymerization.

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