ESTER INTERCHANGE REACTIONS IN POLYESTER - A MONTE-CARLO SIMULATION APPROACH

The effect of ester interchange reactions on the molecular weight distribution (MWD) has been analysed by the Monte Carlo simulation method. An interchange reaction is accepted or rejected according to the Metropolis rule, and the probability of a reaction is calculated from the MWD of the system. The initial biases from thermodynamic equilibrium, such as a monodisperse MWD and a fully extended chain configuration, are rapidly relaxed as the reaction progresses. The simulated MWD is in good agreement with the most probable MWD proposed by Flory. It is also observed that the end-to-end distance of molecules after ester interchange reactions follows Gaussian statistics.