INITIATION AND TERMINATION MECHANISMS IN KINETIC GELATION SIMULATIONS

A kinetic gelation simulation is presented which includes a distinct initiator species decaying exponentially with time such that the rate of initiation varies as in an actual polymerization. The effects of the initiator quantity and the initiator decay constant on the polymerization are shown along with the effect of varying the probability that two radicals on adjacent sites will terminate. Varying the initiation rate and termination probability are examined in order to determine their influence on the trapping of radicals, the relative reactivity of pendant functional groups, and the overall structure of the polymer. In general, it appears that the incorporation of an initiator enables the simulation to more adequately describe the polymerization reaction, particularly time-dependent phenomena such as rate of reaction and radical concentrations.