Molecular dynamics simulations of the effect of sizing agent on the interface property in carbon fiber reinforced vinyl ester resin composite
Molecular dynamics simulations of the effect of sizing agent on the interface property in carbon fiber reinforced vinyl ester resin composite
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DOI：
10.1016/j.apsusc.2019.02.157
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发表时间：
2019-06-15
影响因子：
6.7
通讯作者：
Wang, Rongguo
中科院分区：
文献类型：
--
作者：
Jiao, Weiwei;Zheng, Tianlu;Wang, Rongguo
采用分子动力学（MD）模拟方法研究了施胶剂在碳纤维（CF）增强乙烯基酯树脂（VE）复合材料界面形成过程中的作用及其对复合材料界面性能的影响。采用一种新型不饱和施胶剂N-（4'4-二氨基二苯基甲烷）-2-甲基丙烯酸羟丙酯（DMHM），研究了DMHM的施胶性能。采用环氧施胶剂（E44）和改性环氧施胶剂（ME44）进行对比。模拟结果表明，由于施胶剂分子的强极性，DMHM与CF表面的界面结合强度最高。界面剪切强度试验证实了这一结果。通过在苯乙烯中的溶解度和与VE组分的相容性评价了施胶剂在液体VE中的溶胀效果。根据总溶剂化自由能计算，3种施胶剂在苯乙烯中均具有良好的溶解性，而根据混合能计算，E44和DMHM与VE分子具有良好的相容性。通过纳米压痕试验证实了施胶剂的溶胀性能。本研究的结果解释了较高的界面剪切强度（62.25 MPa）之间的VE和CF之间的DMHM施胶。
The role of sizing agent in the formation of interphase and the effect on the interfacial properties of carbon fiber (CF) reinforced vinyl ester resin (VE) composite were studied by molecular dynamics (MD) simulations. A novel unsaturated sizing agent N-(4'4-diaminodiphenyl methane)-2-hydroxypropyl methacrylate (DMHM) was used in this study. Epoxy sizing agent (E44) and modified epoxy sizing agent (ME44) were used for comparison. Simulation results showed that DMHM exhibited the highest interfacial bonding strength with CF surface due to the strong polarity of the sizing agent molecule. This result was confirmed by the interfacial shear strength test. The swelling effect of sizing agent in liquid VE was evaluated by solubility in styrene and compatibility with VE component. All three sizing agents had good solubility in styrene according to the calculation of total solvation free energy, while E44 and DMHM exhibited good compatibility with VE molecule based on the mixing energy calculation. The swelling property of sizing agent was confirmed by nano-indentation test. The results of this study explain the higher interfacial shear strength (62.25 MPa) between VE and CF sized by DMHM.