Simulation of particle morphology development under kinetically controlled conditions
We have developed software, called UNHLATEX T M> KMORPH, for predicting particle morphology development under conditions of kinetic control. In order to accomplish this, one must first simulate the polymerization kinetics and as a result KMORPH has developed into a fairly complete model for seeded emulsion polymerization kinetics. The simulation takes into account both the aqueous phase and particle phase reactions and can be run under either batch or semibatch conditions. Prediction of the particle morphology is accomplished by considering the diffusive penetration of radicals into the seed particles. The radial distance where each radical undergoes termination is tabulated throughout the polymerization, and this results in a radial density distribution of termination events for the second stage polymer radicals. A prediction of the particle morphology is developed based on this distribution. The model predictions, in terms of both polymerization kinetics and morphology development, are shown to agree well with experiment.
KeywordsLatex Particle morphology Modelling Non-equilibrium
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