Investigation of the Interphase Effects on the Mechanical Behavior of Carbon Nanotube Polymer Composites by Multiscale Modeling
Investigation of the Interphase Effects on the Mechanical Behavior of Carbon Nanotube Polymer Composites by Multiscale Modeling
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DOI：
10.1002/app.31460
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发表时间：
2010-07-05
影响因子：
3
通讯作者：
Naghdabadi, R.
中科院分区：
文献类型：
--
作者：
Montazeri, A.;Naghdabadi, R.
本文采用多尺度建模方法研究了界面相对碳纳米管/聚合物复合材料杨氏模量的影响。为此，介绍了一种三相RVE，它由碳纳米管、相间层和外部聚合物基体三部分组成。利用分子结构力学在原子尺度上对纳米管进行建模。此外，采用三维元对相层和聚合物基体进行建模。基于界面处的Lennard-Jones势，假设纳米管与聚合物基体通过范德华相互作用键合。利用分子结构力学/有限元多尺度模型，研究了考虑和不考虑界面相的纳米复合材料的宏观材料性能，并将结果与分子动力学（MD）模拟结果进行了比较。结果表明，该模型与两相模型的MD结果有明显的偏差。同时，三相模拟结果表明，在考虑界面影响的情况下，纳米复合材料的弹性常数计算结果与MD模拟结果一致，最大偏差为1.8%，计算成本与MD模拟相比可以忽略不计。因此，在碳纳米管基纳米复合材料的建模中考虑界面层是必要的，也是不可忽视的。(C) 2010 Wiley期刊公司[j] .应用化学学报，2010,31 (2):361-367
In this article, a multiscale modeling procedure is implemented to study the effect of interphase on the Young's modulus of CNT/polymer composites. For this purpose, a three-phase RVE is introduced which consists of three components, i.e., a carbon nanotube, an interphase layer, and an outer polymer matrix. The nanotube is modeled at the atomistic scale using molecular structural mechanics. Moreover, three-dimensional elements are employed to model the interphase layer and polymer matrix. The nanotube and polymer matrix are assumed to be bonded by van der Waals interactions based on the Lennard-Jones potential at the interface. Using this Molecular Structural Mechanics/Finite Element multiscale model, we investigate the macroscopic material properties of nanocomposite with and without considering the interphase and compare the results with molecular dynamics (MD) simulations. It is shown that there is a noticeable deviation from MD results with two-phase model. Meanwhile, the three-phase modeling shows that by considering the effect of the interphase, the elastic constants of these nanocomposites could be calculated the same as the MD results with maximum deviation of 1.8% and negligible computational cost in comparison with the MD simulation. Hence, considering the interphase layer in modeling the CNT-based nanocomposites is necessary and cannot be ignored. (C) 2010 Wiley Periodicals, Inc. I Appl Polym Sci 117: 361-367, 2010