Crossover from entangled to packed state in polymers observed
Molecular dynamics simulations reveal strain-induced transition in polymer configurations, impacting mechanical behavior.
A recent study published in Nature Communications explores the mechanical behaviors of entangled polymers through molecular dynamics simulations. The research identifies a strain-induced crossover from an entangled state to a packed state in the inter-chain configuration. This transition occurs after the saturation of primitive chain stretch, leading to convective disentanglement and chain alignment, which reorganizes the system into a packed configuration of aligned segments.
The findings highlight the necessity of considering inter-chain contributions to accurately describe tensile stress beyond the intra-chain conformational stress. This addresses the limitations of traditional tube-based models in strong extensional flows and quantitatively captures the mechanical response at large extensional strains. The study emphasizes how inter-chain reorganization governs the nonlinear extensional behaviors of polymers, providing insights that could enhance applications in polymer processing and life sciences.
This research was conducted by a team from the Department of Engineering Physics at Tsinghua University, Beijing, China, and was supported by the National Natural Science Foundation of China. The authors, Yin Wang, Lin-Feng Wu, Yi-Bo Shao, and Zhe Wang, contributed equally to this work.
