Influence of CNT functionalization on the interphase region between CNT and polymer

IF 3.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Computational Materials Science Pub Date : 2015-01-01 Epub Date: 2014-04-19 DOI:10.1016/j.commatsci.2014.03.056

Roham Rafiee, Reza Pourazizi

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引用次数: 78

Abstract

The main goal of this research is to study the influence of interphase region on the Young’s modulus of the CNT-based nanocomposites at microscale. For this purpose, two different categories of interphase resembling normal CNT and functionalized CNT are studied. Normal CNT interacts through non-bonded van der Waals (vdW) interactions with resin; while the functionalized CNT interacts through a combination of non-bonded vdW and covalent interaction with surrounding polymer. Thanks to the induced structural defects into the nano-structure of the CNT after chemical functionalization, the influence of vacancy defects are firstly studied on isolated CNT. Then the Representative Volume Element (RVE) of the CNT-based nanocomposites as microscale consisting of CNT, interphase and surrounding polymer are simulated using semi-continuum mechanics approach. It is revealed that chemical functionalization will reduce the Young’s modulus of the RVE at microscale in comparison with the RVE containing non-defected CNT. The Young’s modulus of the interphase region for the continuum modeling as a very efficient alternative approach of semi-continuum modeling is obtained. Finally, the influence of CNT length on the Young’s modulus of the RVE is studied using continuum method.

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碳纳米管功能化对碳纳米管与聚合物间相区的影响

本研究的主要目的是在微观尺度上研究相间区对碳纳米管基纳米复合材料杨氏模量的影响。为此，研究了两种不同类型的间期类似于正常碳纳米管和功能化碳纳米管。普通碳纳米管通过与树脂的非键范德华相互作用(vdW)相互作用;而功能化碳纳米管通过与周围聚合物的非键vdW和共价相互作用的组合相互作用。由于化学官能化后碳纳米管的纳米结构中会产生结构缺陷，因此首先研究了空位缺陷对分离碳纳米管的影响。在此基础上，利用半连续介质力学方法模拟了碳纳米管、界面相和周围聚合物组成的纳米复合材料的微尺度表征体积元(RVE)。结果表明，与含有非缺陷碳纳米管的RVE相比，化学官能化会降低RVE在微观尺度上的杨氏模量。得到了连续介质模型中相间区域的杨氏模量，作为半连续介质模型的一种非常有效的替代方法。最后，利用连续体方法研究了碳纳米管长度对RVE杨氏模量的影响。

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.