Molecular Simulation Method to Structure-Property Correlation in Epoxy Resins

Lei SHI

doi:10.14028/j.cnki.1003-3726.2016.01.008

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Molecular Simulation Method to Structure-Property Correlation in Epoxy Resins

更新时间：2022-09-12

- Molecular Simulation Method to Structure-Property Correlation in Epoxy Resins
- Polymer Bulletin Vol. 29, Issue 1, Pages: 54-59(2016)
- 作者机构：
  
  中国恩菲工程技术有限公司，北京 100038
- 作者简介：
- 基金信息：
- DOI：10.14028/j.cnki.1003-3726.2016.01.008
  CLC：
- Published：20 January 2016，
  
  Received：06 May 2015，
  
  Revised：25 June 2015，
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Lei SHI. Molecular Simulation Method to Structure-Property Correlation in Epoxy Resins. [J]. Polymer Bulletin 29(1):54-59(2016)
DOI：

Lei SHI. Molecular Simulation Method to Structure-Property Correlation in Epoxy Resins. [J]. Polymer Bulletin 29(1):54-59(2016) DOI： 10.14028/j.cnki.1003-3726.2016.01.008.

摘要

采用分子动力学方法建立了二乙基甲苯二胺/双酚A缩水甘油醚环氧树脂体系(DETDA/DGEBA体系)和间苯二胺/双酚A缩水甘油醚环氧树脂体系(mPDA/DGEBA体系)的交联模型

在此基础上

分析了固化剂分子结构的差异对树脂性能的影响

研究发现mPDA/DGEBA体系的玻璃化转变温度、模量以及阻碍水分子的扩散性能均高于DETDA/DGEBA体系。为了进一步揭示交联环氧树脂分子结构与性能之间的关系

研究了上述两体系的自由体积和内聚能密度。结果表明

与DETDA/DGEBA体系相比

mPDA/DGEBA体系具有较小的自由体积和较高的内聚能密度。较小的自由体积和较高的内聚能密度是造成mPDA/DGEBA体系玻璃化转变温度、模量以及阻碍水分子的扩散性能均高于DETDA/DGEBA体系的原因。

Abstract

DETDA/DGEBA and mPDA/DGEBA of unit cells were prepared

respectively. The structure-property correlation in epoxy resins was studied by using molecular dynamic method. The results show that the Tg

modulus of mPDA/DGEBA are higher than that of DETDA/DGEBA

and the diffusibility of water molecular of mPDA/DGEBA is lower than that of DETDA/DGEBA. To understand the different properties of the resins at molecular level

the free volume of epoxy resins and the cohesive energy density were investigated. It was found that the mPDA/DGEBA system had small free volume and low cohesive energy density. The small free volume and low cohesive energy density can result in high value of Tg and modulus

it also can result in low value of the diffusibility of water molecular.

关键词

环氧树脂玻璃化转变温度内聚能密度分子模拟

Keywords

Epoxy resinGlass transition temperatureCohesive energy densityMolecular simulation

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