Computing Flexibility Parameters and Modelling the Structure of Poly(4-methylpentene-1)

We used the method of increments to compute thermodynamic characteristics of poly(4-methylpentene-1), specifically the Kuhn segment as a parameter of flexibility and packing density. In order to carry out the computations, we composed equations that take into account every atom in the repeat unit and the chemical bond types found in the macromolecule. The values obtained made it possible to classify poly(4-methylpentene-1) as a flexible polymer featuring high free volume. We consider possible structural transformation models for the polymer when the temperature varies in the 293...773 K range. Comparing model representations to structural transformations investigated experimentally explains a wide scope of experimentally detected relaxation and phase transitions

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