ABSTRACT
Carbon nanotubes were first observed by Iijima, almost two decades ago [1], andsince then, extensive work has been carried out to characterize their properties [2-4]. A wide range of characteristic parameters has been reported for carbon nanotube nano-composites. There are contradictory reports that show the influence of carbon nanotubes on a particular property (e.g., Young’s modulus) to be improving, indifferent or even deteriorating [5]. However, from the experimental point of view, it is a great challenge to characterize the structure and to manipulate the fabrication of polymer nano-composites. The development of such materials is still largely empirical and a finer degree of control of their properties cannot be achieved so far. Therefore, computer modeling and simulation will play an ever increasing role in predicting and designing material properties, and guiding such experimental work as synthesis and characterization, For polymer nano-composites, computer modeling and simulation are especially useful in the hierarchical characteristics of the structure and dynamics of polymer nano-composites ranging from molecular scale, micro scale to mesoscale and macroscale, in particular, the molecular structures and dynamics at the interface between nanoparticles and polymer matrix. The purpose of this review is to discuss the application of modeling and simulation techniques to polymer nano-composites. This includes a broad subject covering methodologies at various length and time scales and many aspects of polymer nano-composites. We organize the review as follows. In section 1 we will discuss about carbon nanotubes (CNTs) and nano-composite properties. In Section 6.2, we introduce briefly the computational methods used so far for the systems of polymer nano-composites which can be roughly divided into three types: molecular scale methods (e.g., molecular dynamics (MD), Monte Carlo (MC)), micro scale methods [e.g., Brownian dynamics (BD), dissipative particle dynamics (DPD), lattice Boltzmann (LB), time dependent Ginzburg-Lanau method, dynamic density functional theory (DFT) method], and mesoscale and macroscale methods [e.g., micromechanics, equivalent-continuum and self-similar approaches, finite element method (FEM)] [6] many researchers used this method for determine the mechanical properties of nanocomposite that in Section 6.3 will be discussed. In section 4 modeling of interfacial load transfer between CNT and polymer in nanocomposite will be introduced and finally we conclude the review by emphasizing the current challenges and future research directions.
