Multiscale analysis of the core nanotube in a nanocomposite system

Carbon nanotube reinforced polymer composites have novel properties that make them useful in a wide variety of applications and there has been numerous studies to predict the overall bulk properties of these nanocomposites. Theoretical studies to understand the properties of these nanomaterials consider the nanometer dimension of a nanotube and attempt to understand its interaction with a polymer chain thereby coupling the various length scales and time scales. In this paper, we estimate the properties of the central nanotube (neat or functionalized) which is embedded in a matrix material. The investigation of mechanical behavior of nanostructure materials is carried out using molecular dynamics (MD) simulations and these interactions are subsequently idealized into a homogenized model. The interactions of the molecules of the nanotube with the matrix usually creates an interphase layer which has reduced mobility. This paper also discusses the variation of the effective properties of the interphase region in a carbon nanotube reinforced nanocomposite system.

► This paper estimates the overall bulk properties of nanotube based nanocomposites using multiscale simulation.
► Effect of the surrounding polymer on the mechanical properties of the central CNT and the nanocomposite is studied.
► Effect of functionalization and imperfect load transfer on the axial stiffness of nanotubes is investigated.
► Interfacial property of the nanocomposite system is estimated using interphase models.