Associate Researcher Tingyu Xu, in collaboration with Researcher Liangbin Li, published a personal review article in the journal Polymer, focusing on the application of molecular simulation methods to investigate the unique behaviors arising from molecular chain connectivity in polymer systems.
This review highlights the team’s research utilizing molecular simulation to uncover the underlying physical mechanisms governing crystallization, rheological behavior, and mechanical responses in glassy polymer systems. The article emphasizes the distinctive physical phenomena introduced by chain connectivity in polymer materials.
The review mainly focuses on the roles of chain entanglement and segmental orientation/stretching in influencing polymer behavior. In the context of polymer crystallization, it discusses how chain stretching orientation and entanglement density affect the nucleation and growth of crystals. For polymer rheology, it introduces simulation studies on shear banding and chain flipping under shear deformation. Regarding glassy polymers, the article explores the enthalpic stress generated under applied strain due to bond orientation effects.
Finally, the article outlines the unresolved questions in polymer physics and proposes the future challenges that molecular simulations must address to further advance the field. It is hoped that this review will inspire broader interest and discussion within the research community.
This work was supported by the Hefei Major Project for Targeted Commissioning—Development of Polyvinyl Butyral (PVB) Films for Automotive Safety Glass (2021DX005), the Chinese Academy of Sciences (JZHKYPT-2021-04), the China Postdoctoral Science Foundation (2023M743377), and the Fundamental Research Funds for the Central Universities (WK2310000119).
Xu T, Peng F, Cao R, Sun H, Liu Z, Zhang Y, Li L. Molecular simulations in elucidating the unique behaviors of polymers induced by chain connectivity: A personal review[J]. Polymer, 2025: 128480.
Paper link: https://doi.org/10.1016/j.polymer.2025.128480
