Fracture mechanism of amorphous polymers at strain fields
文献情報
Lan Huang, Xiaoping Yang, Xiaolong Jia, Dapeng Cao
Owing to the wide application of polymeric materials, understanding the fracture mechanism of amorphous polymers at strain fields is a fundamentally important challenge. In this work, we use molecular dynamics simulations to investigate the uniaxial deformation of amorphous polyethylene and further monitor the polyethylene fracture process induced by stretching. Results indicate that the polyethylene systems with chain lengths of 600–800 united atoms exhibit the fracture behavior at a temperature T < 200 K and the strain of 1.0. Further study shows that in the stretching process, the disentanglement and orientation of chains lead to the formation of small cavities in the middle region of the system, and the small cavities subsequently form a large hole, causing the fracture of the whole system. Definitely, the fracture is determined by the two factors of mobility and entanglement of chains. The polyethylene systems with a high chain mobility or a high chain entanglement do not fracture. Finally, a schematic diagram is put forward to illustrate the fracture behavior.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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