Abstract
AbstractA comprehensive kinetic Monte Carlo (kMC) model of a reaction–diffusion system has been developed to illustrate the heterogeneous reaction of electrochemically mediated atom transfer radical polymerization (eATRP). The equilibrium coefficient for the initiator obtained from the Genetic Algorithm was lower than that for polymeric species, explaining the low initiation efficiency of the iron‐based eATRP of methyl methacrylate (MMA) system. A comparative study demonstrated that the composite kt model, explicitly considering the chain length dependency, presented the most adequate description of the polymerization kinetic behaviors to account for diffusional limitations on termination. In addition, a positive effect of the applied potential on the apparent polymerization rate was observed, and an exponential regression equation correlating the reduction rate coefficient and the applied potential was obtained. Attractively, simulation results indicated the viscosity effect on the mass transfer using the model based on free volume theory enhanced the controllability and livingness of the system.
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