Monte Carlo Simulation of Kinetics and Chain Length Distributions in Living Free-Radical Polymerization

摘要: The kinetics and chain length distributions occurring in living free-radical polymerizations are simulated using a hybrid Monte Carlo algorithm. new algorithm is much faster than the conventional one because activation/deactivation exchange reactions, which CPU intensive, treated by biased-sampling method with an analytical expression for equilibrium, while reactions of propagation, irreversible termination, etc. exact stochastic simulation. Two models radical polymerizations, i.e., polymerization initiated alkoxyamines nitroxide radical, 2,2,6,6-tetramethyl-1-piperidinyloxy, mediated polymerization, to study effects experimental variables, such as concentration ratio stable free radicals initiators, initiation rate constants, etc., on molecular weight distributions. A comparison between results literature made. Taking thermal into consideration, reproduces very well. Therefore, its feasibility usefulness studying demonstrated.