Monte Carlo Simulation of Chemical Gelation Using a Percolation Kinetic Gelation Model

AMonte Carlo approach based on kinetic gelation model is used to simulate the kinetics of non-linear free radical copolymerization of vinyl-divinyl monomer mixtures or chemical gelation, and to characterize kinetic effects on polymerization statistics and microstructures. New algorithm for random selection of the next neighbour site in a self-avoiding random walk and efficient mechanisms of mobility of components are introduced to improve the universality of the predictions by removing commonly occurring simulation deficiencies due to early trapping of radicals. The model has the capability of predicting the onset of the sol-gel transition and the effect of chemical composition on the transition point. It is shown that there is attained a better understanding of microstructure evolution and appearance of gel phase during polymerization and chemical gelation. Finally, one important benefit of the simulation method is the ability of characterizing system in which, the dominant combination reaction leads to highly branched structure.