碳纳米管提高环氧树脂弹性模量的微观结构机制:分子模拟与实验验证

玻璃钢/复合材料 ›› 2018, Vol. 0 ›› Issue (11): 15-20.

碳纳米管提高环氧树脂弹性模量的微观结构机制:分子模拟与实验验证

张文卿, 李浩, 隋刚^*

北京化工大学有机无机复合材料国家重点实验室,北京100029

收稿日期:2018-07-30 出版日期:2018-11-28 发布日期:2018-11-28
通讯作者: 隋刚(1972-),男,博士,教授,主要从事纳米复合材料、功能树脂基复合材料方面的研究,suigang@mail.buct.edu.cn。
作者简介:张文卿(1993-),女,博士研究生,主要从事纳米增强增韧环氧树脂/碳纤维复合材料及分子模拟方面的研究。
基金资助:
国家自然科学基金(U1664251,51873011)

MICROSTRUCTURE MECHANISM OF CARBON NANOTUBES TO IMPROVE ELASTIC MODULUS OF EPOXY RESIN:A MOLECULAR DYNAMICS SIMULATION AND EXPERIMENTAL VERIFICATION

ZHANG Wen-qing, LI Hao, SUI Gang^*

State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China

Received:2018-07-30 Online:2018-11-28 Published:2018-11-28

摘要/Abstract

摘要： 聚合物基复合材料的微观结构与宏观性能之间存在密切的关联性,对其建立起结构-性能的联系,在工程应用和材料设计中有着重要的意义。通过分子动力学模拟方法探究了从低温环境(100 K)到玻璃化转变温度(T_g)的温度范围内,单壁碳纳米管(SWCNTs)对环氧树脂基体弹性模量的提高效果,并从微观结构角度分析了影响机制。发现随着温度的升高,体系内聚能密度(E_coh)不断减小,自由体积分数(V_f)不断增加,共同导致了弹性模量随温度的升高而降低。SWCNTs对基体弹性模量的提高是由于其在任一温度点均明显提高了基体的E_coh和径向分布函数,对基体V_f增长的抑制效果也随温度的升高而更加明显。弹性模量的实验结果验证了模拟的计算和分析结果,证明了分子模拟方法预测材料宏观性能的可靠性。

关键词: 碳纳米管, 环氧树脂, 弹性模量, 分子模拟, 结构-性能关系

Abstract: According to the corresponding relationships between microstructure parameter and macro performance in high-low temperature of polymer composites, the predication of the structure-performance relationship need to be concerned in engineering application. In this paper, the effects of single-walled carbon nanotubes (SWCNTs) on elastic modulus of epoxy resin matrix from low temperature (100 K) until their T_g were investigated through molecular dynamics simulation. Then mechanisms of microstructure parameter were investigated in depth. The results show that with the increase of temperature, the ever-reduced cohesive energy density (E_coh) and ever-increasing free volume fraction (V_f) result in the decreasing of elastic modulus. Molecular simulation reveales that E_coh and radial distribution function (F_radial) of epoxy matrix are significantly increased as the addition of SWCNTs. Compared to the neat epoxy matrix, the inhibitory effect of SWCNT on the ascent of the V_f of the matrix at high temperatures was also more pronounced with increasing temperature. Elastic modulus in experiments verifies simulation results, which proves that molecular simulation was reliability to predict the macroscopic properties of polymer composites.

Key words: carbon nanotubes, epoxy resin, elastic modulus, molecular simulation, structure-performance relationship

中图分类号:

TB332

张文卿, 李浩, 隋刚. 碳纳米管提高环氧树脂弹性模量的微观结构机制:分子模拟与实验验证[J]. 玻璃钢/复合材料, 2018, 0(11): 15-20.

ZHANG Wen-qing, LI Hao, SUI Gang. MICROSTRUCTURE MECHANISM OF CARBON NANOTUBES TO IMPROVE ELASTIC MODULUS OF EPOXY RESIN:A MOLECULAR DYNAMICS SIMULATION AND EXPERIMENTAL VERIFICATION[J]. Fiber Reinforced Plastics/Composites, 2018, 0(11): 15-20.

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