梳形聚合物在启动剪切下的分子动力学模拟研究

王栋栋; 徐晓雷

doi:10.11777/j.issn1000-3304.2022.22149

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梳形聚合物在启动剪切下的分子动力学模拟研究

研究论文 | 更新时间：2024-10-08

- 梳形聚合物在启动剪切下的分子动力学模拟研究
- Molecular Dynamics Study of Comb Polymer Melts under Start-up Shear
- 高分子学报 2022年53卷第12期页码：1543-1551
- 作者机构：
  
  1.吉林大学材料科学与工程学院长春 130025
  2.高分子物理与化学国家重点实验室中国科学院长春应用化学研究所长春 130022
- 作者简介：
  
  E-mail: xlxu@ciac.ac.cn
- 基金信息：
  
  国家自然科学基金(基金号 ┣21873092);21790341┫
- DOI：10.11777/j.issn1000-3304.2022.22149
  中图分类号：
- 纸质出版日期：2022-12-20，
  
  网络出版日期：2022-09-02，
  
  收稿日期：2022-04-26，
  
  录用日期：2022-06-07
- 稿件说明：
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王栋栋,徐晓雷.梳形聚合物在启动剪切下的分子动力学模拟研究[J].高分子学报,2022,53(12):1543-1551.

Wang Dong-dong,Xu Xiao-lei.Molecular Dynamics Study of Comb Polymer Melts under Start-up Shear[J].ACTA POLYMERICA SINICA,2022,53(12):1543-1551.
王栋栋,徐晓雷.梳形聚合物在启动剪切下的分子动力学模拟研究[J].高分子学报,2022,53(12):1543-1551. DOI： 10.11777/j.issn1000-3304.2022.22149.

Wang Dong-dong,Xu Xiao-lei.Molecular Dynamics Study of Comb Polymer Melts under Start-up Shear[J].ACTA POLYMERICA SINICA,2022,53(12):1543-1551. DOI： 10.11777/j.issn1000-3304.2022.22149.

摘要

采用非平衡分子动力学模拟方法研究了接有较短支链的非缠结梳形聚合物熔体对启动剪切流的响应，并与线形聚合物进行了比较. 模拟发现，对不同的剪切强度，接有较短支链的非缠结梳形聚合物熔体的应力-应变响应与线形聚合物的变化趋势基本相同，仅在数值上存在差异. 此外，进一步研究了梳形聚合物在启动剪切下的结构变化. 结果表明，与梳形聚合物的主链相比，短支链在启动剪切下的拉伸较为微弱，且对非缠结梳形聚合物流变行为的影响较弱，致使梳形聚合物在启动剪切场下的性质与线形聚合物相似.

Abstract

The stress and structural behaviors of non-entangled comb polymer melts under start-up shear flow were studied by molecular dynamics simulations

and compared with those of linear polymer. It is found that the stress-strain response of the unentangled comb polymer with short branched chain is almost the same as that of the linear polymer under different shear strengths

and only the numerical difference exists. Under weak shear strength

the stress reaches the platform value after short temporary increase

and there is no stress overshoot behavior. Under strong shear strength

the stress first increases rapidly and then decreases to the plateau value. In this process

there is an overshoot peak. In addition

we further studied the structural properties of comb polymers under start-up shear. Under weak shear strength

the main chain of comb polymer has only slight deformation and orientation and the branched-chain is not basically stretched. Under strong shear strength

the main chain of comb polymer is strongly stretched

but the branch chain still has no obvious change. The results show that compared with the main chain of comb polymer

the branched chain is slightly stretched under start-up shear

which indicates that the influence of branched chain on the rheological behavior of non-entangled comb polymer is weak

so that the properties of comb polymer under start-up shear are similar to those of linear polymer. The simulation results in this paper will help to understand the macroscopic mechanical properties and microstructural changes of comb polymer systems

which are of great significance for designing new polymer materials with desired properties.

关键词

梳形高分子分子动力学模拟启动剪切

Keywords

Comb polymerMolecular dynamicsStart-up shear

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