Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers

Wei Cheng; Bai-hai Wang; Wen-fei Wang; Bing Wang; Xiu-ying Zhao; Yang-yang Gao

doi:10.11777/j.issn1000-3304.2022.22257

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Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers

Research Article | 更新时间：2023-11-27

- Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers
- ACTA POLYMERICA SINICA Vol. 54, Issue 3, Pages: 398-408(2023)
- 作者机构：
  
  1.中国船舶重工集团公司第七二五研究所洛阳 471023
  2.北京化工大学北京市新型高分子材料制备与加工重点实验室北京 100029
- 作者简介：
  
  Wei Cheng, E-mail: sanshi@725.com.cn
  Yang-yang Gao, E-mail: gaoyy@mail.buct.edu.cn
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2022.22257
  CLC：
- Published：20 March 2023，
  
  Published Online：14 October 2022，
  
  Received：30 July 2022，
  
  Accepted：13 September 2022
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程伟,王佰海,王雯霏等.温度与压力对聚氨酯弹性体黏弹性影响的分子模拟研究[J].高分子学报,2023,54(03):398-408.

Cheng Wei,Wang Bai-hai,Wang Wen-fei,et al.Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers[J].ACTA POLYMERICA SINICA,2023,54(03):398-408.
程伟,王佰海,王雯霏等.温度与压力对聚氨酯弹性体黏弹性影响的分子模拟研究[J].高分子学报,2023,54(03):398-408. DOI： 10.11777/j.issn1000-3304.2022.22257.

Cheng Wei,Wang Bai-hai,Wang Wen-fei,et al.Molecular Dynamics Simulation on Effect of Temperature and Pressure on Viscoelasticity of Polyurethane Elastomers[J].ACTA POLYMERICA SINICA,2023,54(03):398-408. DOI： 10.11777/j.issn1000-3304.2022.22257.

摘要

采用粗粒度分子动力学模拟方法研究了温度与压力对聚氨酯弹性体黏弹性的影响. 结果显示，随着温度的上升，聚氨酯储能模量、损耗模量逐渐下降，而损耗因子逐渐上升. 而压力对聚氨酯黏弹性的影响与温度正好相反，且损耗因子与压力几乎无关. 随后采用相互作用能，相有序度参数和尺寸，约化相互作用能以及热交换能来揭示聚氨酯黏弹性的微观机理. 在剪切过程中，相结构主要发生了变形，进而产生了更多的界面. 同时随着温度上升或者压力下降，硬相和软相珠子间滑移变得容易，进而导致耗散能量逐渐下降.

Abstract

In this work

the effect of temperature and pressure on the viscoelasticity of the polyurethane elastomers is investigated

via

a coarse-grained molecular dynamics simulation. It is found that the storage modulus and loss modulus of polyurethane gradually decrease with the increase of temperature while the loss factor rises. The effect of pressure on the viscoelastic properties of polyurethane is opposite to that of temperature. Moreover

the loss factor of polyurethane is nearly independent of pressure. Then

the interaction energy

the order parameter and size of phases

the reduced interaction energy and heat exchange energy are calculated to understand the microscopic mechanism of the polyurethane viscoelasticity. The results show that the phase structures are mainly deformed during the shearing process

which produces more interfaces. In addition

the slippage between hard phase and soft phase beads becomes easier at a higher temperature or a lower pressure

which gradually reduces the dissipated energy.

关键词

聚氨酯温度压力黏弹性分子动力学模拟

Keywords

PolyurethaneTemperaturePressureViscoelasticityMolecular dynamics simulation

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