CALCULATION OF CRYSTALLINE MODULUS OF SYNDIOTACTIC POLYSTYRENE USING MOLECULAR MODELING

Mechanical properties of semicrystalline polymers are determined mainly by the proportion of crystalline phase and its ordered microstructure. Owing to its inherent planar zigzag backbone conformation, syndiotactic polystyrene (sPS) is expected to have a crystalline modulus exceeding that of many polymers, and with potential applications as a low-cost, high-performance material. Molecular modelling has been used to simulate the deformation behaviour of a perfect sPS crystal lattice with the molecular chains oriented parallel to the applied stress, thus deriving the tensile modulus. Intrachain interactions including bond stretching and bending, are found to be the primary forces influencing tensile modulus, whereas the interchain van der Waals contribution is not significant. The calculated crystal modulus for sPS is comparable with the literature value utilizing X-ray diffraction.