アモルファスポリアミドの分子鎖形態と引張応答に関する分子動力学シミュレーション

抄録

The nano-microstructure of polyamide is a layered structure of crystalline and amorphous phases called lamellae. Tie molecules that connect neighboring crystalline phases and entanglement points of molecular chains in the amorphous phase are called stress transmitters. They play an important role in macroscopic plastic deformation behavior. The behavior of stress transmitters during deformation has also been evaluated using molecular dynamics methods in previous studies. In this study, we prepared amorphous models for four types of PA (PA6, PA11, PAMXD10, and PA10T), and evaluated the effect of the difference in molecular chain morphology on stress increase during tensile deformation by all-atom molecular dynamics simulation. In addition, we investigate the entanglement of the molecular chains, the bond stretch and bending angle changes at each node, and discuss the relationship between the molecular chain morphology and the stress increase.