Molecular Dynamics Simulation of Polymers Tethered with Nanoparticles at Two Ends

Wen-qing Wang; Li-quan Wang

doi:10.11777/j.issn1000-3304.2023.23154

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Molecular Dynamics Simulation of Polymers Tethered with Nanoparticles at Two Ends

Research Article | 更新时间：2024-03-28

- Molecular Dynamics Simulation of Polymers Tethered with Nanoparticles at Two Ends
- Acta Polymerica Sinica Vol. 54, Issue 12, Pages: 1935-1942(2023)
- 作者机构：
  
  华东理工大学材料科学与工程学院上海 200237
- 作者简介：
  
  Li-quan Wang, E-mail: lq_wang@ecust.edu.cn
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2023.23154
  CLC：
- Published：20 December 2023，
  
  Published Online：08 September 2023，
  
  Received：09 June 2023，
  
  Accepted：08 July 2023
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王文清,王立权.两端系留纳米粒子聚合物的分子动力学模拟[J].高分子学报,2023,54(12):1935-1942.

Wang Wen-qing,Wang Li-quan.Molecular Dynamics Simulation of Polymers Tethered with Nanoparticles at Two Ends[J].Acta Polymerica Sinica,2023,54(12):1935-1942.
王文清,王立权.两端系留纳米粒子聚合物的分子动力学模拟[J].高分子学报,2023,54(12):1935-1942. DOI： 10.11777/j.issn1000-3304.2023.23154.

Wang Wen-qing,Wang Li-quan.Molecular Dynamics Simulation of Polymers Tethered with Nanoparticles at Two Ends[J].Acta Polymerica Sinica,2023,54(12):1935-1942. DOI： 10.11777/j.issn1000-3304.2023.23154.

摘要

两端系留纳米粒子聚合物是研究末端对聚合物链弛豫行为影响的优选分子模型. 本文构建了两端系留纳米粒子聚合物模型，运用粗粒化分子动力学方法研究了两端系留纳米粒子聚合物的特征温度和弛豫行为，探讨了纳米粒子半径和聚合物链长对玻璃化转变温度、结晶温度和介电性能的影响. 研究表明，聚合物两端纳米粒子的存在可延缓聚合物链的弛豫并促进结晶，使两端系留纳米粒子聚合物的玻璃化转变温度和结晶温度均增加. 研究结果与相关的实验报道吻合，可加深对两端系留纳米粒子聚合物结构和性能的理解.

Abstract

The polymer tethered with nanoparticles at two ends is a preferred molecular model for studying the effect of the chain end on the relaxation behavior of polymers. We constructed a polymer model with two nanoparticles tethered at each end and used coarse-grained molecular dynamics to study the characteristic temperature and relaxation behavior of these polymers. The effects of nanoparticle radius and polymer length on the glass transition temperature

crystallization temperature

and dielectric properties were examined. We found that two apparent transitions occur during the annealing. The high-temperature transition corresponds to the crystallization due to the existence of nanoparticles at ends

and the low-temperature transition is the glass transition related to polymer chains. The presence of nanoparticles at both ends of the polymer can delay the relaxation of the polymer chain and promote crystallization

resulting in an increase in the glass transition temperature and crystallization temperature of the polymer as the nanoparticle becomes large or the polymer chain shortens. The chain relaxation was further studied by calculating the relaxation correlation functions and dielectric relaxation spectra. The work revealed that the dielectric loss peak shifts towards low frequencies as the nanoparticle radius increases or the polymer chain length decreases. We finally compared the simulation results with existing experimental findings

and an agreement was achieved. The work can deepen the understanding of the structure and properties of the polymer with two nanoparticles tethered at each end.

关键词

弛豫玻璃化转变分子动力学聚合物接枝纳米粒子

Keywords

RelaxationGlass transitionMolecular dynamicsPolymer-grafted nanoparticle

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