Simulation of Microstructural Eevolution During Reactive Blending of PET and PEN: Numerical Integration of Kinetic Differential Equations and Monte Carlo Method

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Reactive blending of PET and PEN has been simulated by numerical integration of kinetic differential equations and Monte Carlo (MC) approaches. Accurate modeling of transesterification reaction at different temperatures, times, and PET/PEN feed compositions assured precise control of architecture of PET–PEN copolymer chains. Microstructural features like the number and weight distribution of ethylene terephthalate and ethylene naphthalate segments, molecular weight distribution, and polydispersity were monitored. The developed MC code can satisfactorily capture the extent of reaction, the randomness coefficient of PET–PEN copolymers, and compositional variations as found by 1H‐NMR.