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The interaction between the carbon nanotubes (CNT) and the polymer is a key factor for determining the mechanical, thermal, and electrical properties of the CNT/polymer nanocomposite. However, it is difficult to measure experimentally the interfacial bonding properties between the CNT and the surrounding polymer. Therefore, computational modeling is used to predict the interaction properties. Different scale models, from atomistic to continuum, are critically reviewed addressing the advantages, the disadvantages, and the future challenges. Various methods of improvement for measuring the interaction properties are described. Finally, it is concluded that the semicontinuum modeling may be the best candidate for modeling the interaction between the CNT and the polymer.

The main goal of this research is to investigate the influence of structural defects on the mechanical properties of single-walled carbon nanotubes (CNTs). Two different types of the structural defects called Stone-Wales and vacancy defect are studied. While the former is categorized under the processinduced defect and it appears during the growth process of CNT, the later is caused when chemical functionalization is applied to CNT for fabrication carbon nanotube reinforced nanocomposite providing better bonding between CNT and surrounding resin. The number of broken C-C bonds, distributions and their orientations are all taken into account as random variables accounting for full stochastic analysis. Therefore, a computer code is provided for the stochastic modeling. The finite element (FE) model of the CNT is built using nanoscale continuum mechanics approach and then structural defects are applied randomly to the CNT. The Young's modulus of defected CNTs are obtained and compared with non-defected ones. It is revealed that the importance of vacancy defect is considerably higher than that of Stone-Wales defects implying on the drawback of chemical functionalization process. A detailed study is carried out on the topology of the defect and also continuous probability density functions of defect CNT Young's modulus are characterized.

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