MODEL SIMULATION OF CATIONIC POLYMERIZATION BY AN ITERATIVE TECHNIQUE

Using a simple, instructive model of living polymerizations, we develo p an economic technique for solving a complete set of kinetic equation s for active polymers P(n) with chain length n. The method consists o f two steps: (i) solution of the global kinetic equations for the glob al species P which comprises all individual polymers P(n)* together w ith monomer M and other non-polymeric species, followed by (ii) iterat ive solution of the original kinetic equations, successively for the i ndividual polymers P1, P2*, P3*, ..., P(n)*. The method is applied su ccessfully to a rather complex, realistic model of cationic polymeriza tions. In general, our iterative scheme serves to reduce numerical sto rage requirements, in comparison with traditional direct integrations for all individual kinetic equations. Therefore it may allow simulatio ns of very demanding polymerizations, including very high degrees of p olymerization, which cannot be evaluated by traditional techniques.