非晶线性聚合物形变过程分子动力学仿真.pdfVIP

ABSTRACT Polymer materials, because of its excellent properties, are widely used in peoples daily life, and have received special attention of researchers. But understanding the complicated relationship between structure and property of polymers is still a puzzling problem of research community. Conventional experimental apparatus, such as the AFM, SEM and X-ray diffraction spectrumetc, can only observe either the local topography, or obtain the overall average physical properties of materials. With these methods, it is impossible to achieve changes of internal microstructure during deformation, And also it is difficult to implement real-time observation. On the other hand, the computer simulation opened another door for researchers in solving these problems, and implement real-time observation of the internal structure of polymers during deformation. Molecular dynamics simulation was used to study the relationship between the internal structure and properties of amorphous linear polymer during deformation. The microstructual essence of the time-temperature equivalence principle was studied. The influences of temperature, strain rate, chain configurations, and time-step were investigated. The experimental results show that the simulated stress-strain curves of the amorphous linear polymer exhibit elastic, yield, strain softening and stress hardening, the materials’ Youngs modulus and yield stress decrease with increasing temperature and strain rate, at the same time, the temperature influence the distribution of bond length, bond angle and dihedral angle. Meanwhile the temperature and strain rate affect the entanglement, orientati