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：2023-08-24

- Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts
- Statics, Dynamics and Linear Viscoelasticity from Dissipative Particle Dynamics Simulation of Entangled Linear Polymer Melts
- 高分子科学（英文版） 2023年41卷第9期页码：1392-1409
- 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：
  
  This work was financially supported by the National Natural Science Foundation of China (Nos. 21790343, 21574142 and 21174154) and the National Key Research and Development Program of China (No. 2016YFB1100800).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-023-2931-5.
- DOI：10.1007/s10118-023-2931-5
  中图分类号：
- 收稿：2022-11-17，
  
  修回：2022-12-12，
  
  录用：2022-12-16，
  
  网络首发：2023-02-07，
  
  纸质出版：2023-09-01
- Accepted：
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Wang, F.; Feng, L. K.; Li, Y. D.; Guo, H. X. Statics, dynamics and linear viscoelasticity from dissipative particle dynamics simulation of entangled linear polymer melts. Chinese J. Polym. Sci. 2023, 41, 1392–1409

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]. Chinese Journal of Polymer Science, 2023, 41(9): 1392-1409.
Wang, F.; Feng, L. K.; Li, Y. D.; Guo, H. X. Statics, dynamics and linear viscoelasticity from dissipative particle dynamics simulation of entangled linear polymer melts. Chinese J. Polym. Sci. 2023, 41, 1392–1409 DOI： 10.1007/s10118-023-2931-5.

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]. Chinese Journal of Polymer Science, 2023, 41(9): 1392-1409. DOI： 10.1007/s10118-023-2931-5.

摘要

The mean-square displacement of a monomer in linear entangled dissipative particle dynamics model polymer melts demonstrate a consistent picture of scaling behaviors as predicted in the reptation theory. However

for the center of mass displacement

there is an anomalous sub-diffusive motion at pre-Rouse times for the entanglement strand and the whole chain

indicative of the limitation of the reptation theory.

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.

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Keywords

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