Molecular dynamics simulations of chain relaxation and crack propagation in polymer liquid crystals

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Abstract
Molecular dynamics simulations of polymer liquid crystals (PLC’s) under tensile deformation were made. Systems of fully flexible chains were simulated for comparison. Stress‐strain behavior and fracture mechanics have been studied. The fracture stress has been defined as the stress level at which the fraction of broken bonds increases dramatically. The results show that strength of PLC’s is affected by the concentration of rigid sequences, their distribution throughout the material, and by the temperature of the specimen. Transition from ductile to brittle behavior has been observed for random copolymers with different fractions of rigid sequences. PLC block copolymers exhibit molecular reinforcement.