Monte Carlo simulation of solution polymerization of butyl acrylate over a wide range of temperatures

Simulation of solution polymerization of butyl acrylate, in an acceptable agreement with experimental data, over a wide range of temperatures is still challenging due to the inaccuracy of the rate coefficients of the competing reactions. Therefore, in this study, a massive set of simulations was performed to determine the best set of reaction rate coefficients to predict the process with an excellent agreement with experimental data over a wide range of initiator and monomer concentrations and temperatures. To this end, a randomized factorial design in combination with Monte Carlo simulations and analysis of variance were employed to acquire the best set of reaction rate coefficients. In total, 1692 simulations were performed. Subsequently, the polymerization process was simulated by using the obtained reaction rate coefficients. An excellent agreement between the simulation and experimental data was observed over a wide range of temperatures. The trends of the time course of weight average molecular weight, and the time course of propagation reaction to intramolecular chain transfer reaction were similar. Furthermore, variations of molecular weight, branching level, and macromonomer content with reaction temperature were calculated. The results can be used to obtain well-defined and targeted acrylic microstructures by controlling the reaction conditions.