Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts

Fan Wang; Lu-Kun Feng; Ye-Di Li; Hong-Xia Guo

doi:10.1007/s10118-023-2931-5

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Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts

RESEARCH ARTICLE | Updated：2023-02-07

- Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts
- Chinese Journal of Polymer Science Vol. 41, Pages: 1-18(2022)
- Affiliations：
  
  a.Beijing National Laboratory for Molecular Sciences, Joint Laboratory of Polymer Sciences and Materials, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  b.University of Chinese Academy of Sciences, Beijing 100049, China
- Author bio：
  
  hxguo@iccas.ac.cn
- Funds：
- DOI：10.1007/s10118-023-2931-5
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Fan Wang, Lu-Kun Feng, Ye-Di Li, et al. Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts. [J/OL]. Chinese Journal of Polymer Science 411-18(2022)
DOI：

Fan Wang, Lu-Kun Feng, Ye-Di Li, et al. Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts. [J/OL]. Chinese Journal of Polymer Science 411-18(2022) DOI： 10.1007/s10118-023-2931-5.

摘要

Abstract

Dissipative particle dynamics (DPD) with bond uncrossability shows a great potential in studying entangled polymers, however relatively little is known of applicability range of entangled DPD model to be use as a model for ideal chains and properly describe the full dynamics of entangled melts. Therefore, we perform a comprehensive study on structure, dynamics and linear viscoelasticity of a typical DPD entangled model system, semiflexible linear polymer melt. These polymers obey Flory’s ideality hypothesis in chain dimensions, but their local structure exhibits nonideal behavior due to weak correlated hole effect. Both monomer motion and viscoelasticity relaxation reproduce the full pictures as predicted by reptation theory. The stronger chain length dependent diffusion coefficient and relaxation time as well as dynamic moduli are in close agreement with predictions of modern tube model that accounts for additional relaxation mechanisms besides chain reptation. However, an anomalous sub-diffusive center of mass motion is observed both before and after the intermediate reptation regime and the cross-correlation between chains is not negligible even these polymers obey stress-optical law, indicating limitations of the reptation theory. Hence semiflexible linear entangled DPD model can correctly describe statics and dynamics of entangled polymer melts.

关键词

Keywords

Entangled polymer meltsDynamicsLinear viscoelasticityDissipative particle dynamics

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Department of Polymer Science and Engineering, State Key Laboratory of Coordination Chemistry and Collaborative Innovation Center of Chemistry for Life Sciences, Key Laboratory of High Performance Polymer Material and Technology of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University

Kuang Yaming Honors School & Institute for Brain Sciences, Nanjing University

Department of Physics, Taizhou University

Department of Physics, Zhejiang University

Guangdong Provincial Key Laboratory of Functional and Intelligent Hybrid Materials and Devices, South China University of Technology

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