ABSTRACT
Carbon nanotubes (CNTs) were first observed by Iijima, almost two decades ago,[1] and since 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 nanocomposites. There are contradictory reports that show the influence of CNTs on a particular property (e.g., Young’s modulus) to be improving, in different 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 nanocomposites. 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 nanocomposites, computer modeling and simulation are especially useful in the hierarchical characteristics of the structure and dynamics of polymer nanocomposites ranging from molecular scale, microscale 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 nanocomposites. This includes a broad subject covering methodologies at various length and time scales and many aspects of polymer nanocomposites. We organize the review as follows. In Section 8.1 we will discuss about the properties of CNTs and nanocomposite. In Section 8.2, we introduce briefly the computational methods used so far for the systems of polymer nanocomposites which can be roughly divided into three types: molecular scale methods (e.g., molecular dynamics (MD), Monte Carlo (MC)), microscale 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 8.3 will be discussed. In Section 8.4 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.
