Monte Carlo Simulation of Photo-initiated Bulk Polymerization of Furfuryl Methacrylate

Arobust Monte Carlo simulation as a stochastic random-based method was employed to study the bulk photopolymerization of furfuryl methacrylate (FM) at various temperatures. An appropriate mechanism of polymerization considering a vast variety of reactions was selected and therefore, a reliable algorithm was designed. In addition, experimental results were used to evaluate the simulation procedure and algorithm and consequently, confirm the simulation results. The concentration profiles of different species with respect to irradiation time were obtained by this simulation method. In addition, the effect of temperature variation on the concentration of species has been evaluated. At higher temperatures, an increase in the rate of FM consumption was revealed which is because of an increment in the propagation rate constants of acrylic macroradicals. At 40°C of the early stages of the photopolymerization, M1 * concentration increases rapidly with respect to irradiation time; this is on account of the superior primary initiation constants compared to other temperatures. However, due to the acrylic macroradicals termination, intermolecular degradative transfer, allylic-acrylic termination and acrylic primary termination, M1 * concentration reaches a plateau. Moreover, the highest concentration of M1 * was achieved at 0°C. A data analysis based on the least square method was performed to evaluate the FM concentration and consequently, a reliable agreement between the experimental data and the Monte Carlo simulation results were obtained at different temperatures.