Origin of Crystallinity in Block and Random Terephthalate-Sebacate Copolymers as Studied Using Monte Carlo Methods

Abstract

Random and block terephthalate-sebacate copolymers are known to have different thermal transitions while maintaining the same chemical structures. A considerable amount of research has been done in order to search for the origin of this behavior. While it is widely believed that sequence distribution in these copolymers is the primary cause, no theory was able to predict the characteristics of the thermal transition of the copolymers. Following up the Windle approach in generating copolymeric chains using Monte Carlo methods, one hundred chains have been simulated in order to allow for a search of crystallinity in these copolymers. According to the amount of crystallinity found in these copolymers at various feed compositions, the melting points of the different samples have been predicted. Other physical properties such as the interfacial free energy, the standard free energy of fusion and Young’s modulus at small extensions were also predicted. The work is also capable of predicting the size of crystals and the minimum sequence length required for crystallization.