Molecular stress and strain in an oriented extended-chain polymer of finite molecular length (original) (raw)

ABSTRACT: We have developed constitutive and molecular mechanics models to investigate the influence of chain-end defects on the macroscopic tensile properties of extended-chain polymers of finite molecular weight. Molecular mechanics simulations have been performed on the rigid-rod polymer PBZO, poly@-phenylene benzobisoxazole), using the Dreiding I1 force field. The distance between chain ends (i, e., the chain length) can be varied systematically by increasing the size of the simulation unit cell in the chain direction ...