ABSTRACT
In this chapter, new trends in computational chemistry and computational mechanics for the prediction of the structure and properties of CNT materials are presented simultaneously.
It has been known that the mechanical properties of polymeric materials like stiffness and strength can be engineered by producing composites that are composed of different volume fraction of one or more reinforcing phases. In traditional form, polymeric materials have been reinforced with carbon, glass, basalt, ceramic and aramid microfibers to improve their mechanical properties. These composite materials have been used in many applications in automotive, aerospace and mass transit. As time has proceeded, a practical accomplishment of such composites has begun to change from micro scale composites to nanocomposite, taking advantages of better mechanical properties. While some credit can be attributed to the intrinsic properties of the fillers, most of these advantages stem from the extreme reduction in filler size combined with the large enhancement in the specific surface area and interfacial area they present to the matrix phase. In addition, since traditional composites use over 40wt% of the reinforcing phase, the dispersion of just a few weight percentages of nano fillers into polymeric matrices could lead to dramatic changes in their mechanical properties. One of the earliest nano filler that witch have received significant and shown super mechanical properties is Carbon nanotube (CNT), because of their unique properties, CNTs have a wide range of potentials for engineering applications due to their exceptional mechanical, physical, electrical properties and geometrical characteristics consisting of small diameter and high aspect ratio. It has shown that dispersion of a few weight percentages of nanotubes in a matrix dramatically increase mechanical, thermal and electrical properties of composite materials. Development of CNT-nano composites requires a good understanding of CNT’s and CNT’s nanocomposite properties. Because of the huge cost and technological difficulties associated with experimental analysis at the scale of nano, researchers are encouraged to employ computational methods for simulating the behavior of nanostructures like CNTs from different mechanical points of view.
