碳纳米纤维与环氧树脂单体相互作用的分子动力学模拟

陈生辉; 孙霜青; Steven R Gwaltney; 李春玲; 王秀民; 胡松青

doi:10.11777/j.issn1000-3304.2015.15053

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碳纳米纤维与环氧树脂单体相互作用的分子动力学模拟

研究论文 | 更新时间：2021-03-19

- 碳纳米纤维与环氧树脂单体相互作用的分子动力学模拟
- Molecular Dynamics Simulations of the Interaction between Carbon Nanofiber and Epoxy Resin Monomers
- 高分子学报 2015年第10期页码：1158-1164
- 作者机构：
  
  1. 中国石油大学华东理学院,青岛,266580
  2. 密西西比州立大学化学系密西西比州,美国,39762
  3. 中国石油大学华东山东省高校新能源物理与材料科学重点实验室,青岛,266580
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2015.15053
  中图分类号：
- 纸质出版日期：2015-10-20，
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陈生辉, 孙霜青, Steven R Gwaltney, 李春玲, 王秀民, 胡松青. 碳纳米纤维与环氧树脂单体相互作用的分子动力学模拟[J]. 高分子学报, 2015,(10):1158-1164.

Sheng-hui Chen, Shuang-qing Sun, Steven R Gwaltney, Chun-ling Li, Xiu-min Wang, Song-qing Hu. Molecular Dynamics Simulations of the Interaction between Carbon Nanofiber and Epoxy Resin Monomers[J]. Acta Polymerica Sinica, 2015,(10):1158-1164.
陈生辉, 孙霜青, Steven R Gwaltney, 李春玲, 王秀民, 胡松青. 碳纳米纤维与环氧树脂单体相互作用的分子动力学模拟[J]. 高分子学报, 2015,(10):1158-1164. DOI： 10.11777/j.issn1000-3304.2015.15053.

Sheng-hui Chen, Shuang-qing Sun, Steven R Gwaltney, Chun-ling Li, Xiu-min Wang, Song-qing Hu. Molecular Dynamics Simulations of the Interaction between Carbon Nanofiber and Epoxy Resin Monomers[J]. Acta Polymerica Sinica, 2015,(10):1158-1164. DOI： 10.11777/j.issn1000-3304.2015.15053.

摘要

利用分子动力学模拟方法

以双酚A型环氧树脂(DGEBA)和异佛尔酮二胺(IPD)分子为研究对象

对环氧树脂单体体系与碳纳米纤维表面之间的相互作用进行了分析. 研究结果表明

环氧树脂单体分子受到碳纳米纤维的吸引作用

能够在碳纳米纤维表面形成了浓度较高的界面相

且在界面相内IPD分子浓度高于其体相浓度

而DGEBA分子浓度低于其体相浓度; 界面相内

DGEBA的分子结构更加伸展

而IPD分子结构未发生明显变化; 碳纳米纤维表面能够抑制界面相内单体分子的运动

其中在垂直于表面方向上的抑制作用最强. 通过分析单体分子的结合能密度可知

碳纳米纤维与IPD分子的结合强度大于其与DGEBA分子的结合强度

这与前面的结果相吻合.

Abstract

A molecular dynamics simulation study was performed to analyze the interactions between epoxy resin monomers and carbon nanofiber (CNF) surface.The epoxy resin monomers included diglycidyl ether of bisphenol-A (DGEBA) and isophoronediamine (IPD).The results showed that an epoxy resin monomers interphase was formed on the CNF surface due to the adsorption between the CNF surface and epoxy resin monomers.The concentration of monomers in the interphase is higher than that in the bulk phase.And the concentration of IPD monomers in the interphase was much higher than that in the bulk phase

while the concentration of DGEBA monomers in the interphase was lower than that in the bulk phase.In the interphase

the molecular structure of DGEBA monomers was more extended than that in the bulk phase

while the structure of IPD monomers was unchanged compared with that in the bulk phase.The movements of DGEBA and IPD monomers in the interphase were inhibited by the CNF surface

and the inhibition in the direction perpendicular to CNF surface was the strongest.The density of binding energy showed that the bonding strength of IPD monomers with CNF surface was higher than that of DGEBA monomers

which was in good agreement with the previous results.

关键词

分子动力学模拟环氧树脂碳纳米纤维界面相相互作用

Keywords

Molecular dynamics simulationEpoxy resinCarbon nanofiberInterphaseInteraction

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