Molecular Dynamics Modeling of the Thermo-oxidative Degradation in Epoxy Resin

YI Jin-hua; WANG Ling; SHANG Bo; HE Jian-xin; LEI Jing-lei

doi:10.14028/j.cnki.1003-3726.2023.04.009

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Molecular Dynamics Modeling of the Thermo-oxidative Degradation in Epoxy Resin

更新时间：2023-02-18

- Molecular Dynamics Modeling of the Thermo-oxidative Degradation in Epoxy Resin
- Polymer Bulletin Vol. 36, Issue 4, Pages: 505-513(2023)
- 作者机构：
  
  1.重庆大学化学化工学院，重庆　400044
  2.西南技术工程研究所，重庆　400039
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2023.04.009
  CLC：
- Published：20 April 2023，
  
  Received：09 June 2022，
  
  Revised：04 August 2022，
扫描看全文
YI Jin-hua, WANG Ling, SHANG Bo, HE Jian-xin, LEI Jing-lei. Molecular Dynamics Modeling of the Thermo-oxidative Degradation in Epoxy Resin. [J]. Polymer Bulletin 36(4):505-513(2023)
DOI：

YI Jin-hua, WANG Ling, SHANG Bo, HE Jian-xin, LEI Jing-lei. Molecular Dynamics Modeling of the Thermo-oxidative Degradation in Epoxy Resin. [J]. Polymer Bulletin 36(4):505-513(2023) DOI： 10.14028/j.cnki.1003-3726.2023.04.009.

摘要

采用分子动力学方法构建了不同交联程度的二乙醇胺/双酚A缩水甘油醚环氧树脂体系（DEA/DGEBA）及氧化断裂损伤的交联DEA/DGEBA 模型。在此基础上，分析了交联程度和氧化程度对DEA/DGEBA 体系的玻璃态转变温度和模量的影响，并对交联度、氧化程度耦合的DEA/DGEBA 环氧树脂的玻璃态转变温度和力学性能进行了正交模拟和极差分析。结果表明在较高的交联度下，氧化程度对DEA/DGEBA 体系力学性能影响强于交联度，而对于玻璃态转变温度的影响则与之相反。该模拟结果能准确匹配DEA/DGEBA 环氧树脂固化实验的测量结果，并对热氧老化实验起到较好的支撑。

Abstract

The models of diglycidyl ether of bisphenol A (DGEBA) epoxy with diethanolamine (DEA) and thermo-oxidative aging DEA/DGEBA were built

via

the combined method of molecular dynamic methods and perl script. The effect of oxidation degree and crosslinking degree on glass transition temperature (

) and modulus of epoxy resins were studied by orthogonal experiment and range analysis. The simulation results show that under the condition of a higher degree of crosslinking

the degree of oxidation has a stronger effect on the mechanical properties of DEA/DGEBA system than the degree of crosslinking

while the effect on the glass transition temperature is opposite. The results are consistent with the curing experiments. These results could be used to understand the usual modulus curve that first increased and then decreased found on thermo-oxidative aging experiment for DEA/DGEBA.

关键词

环氧树脂热氧损伤分子动力学模拟交联

Keywords

Epoxy resinThermo-oxidative degradationMolecular dynamics simulationCrosslink

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