11TH INTERNATIONAL CONFERENCE ON COMPOSITE

SCIENCE AND TECHNOLOGY

Effective Mechanical Properties of Nanoscale Representative

Volume Element of CNT-based Nanocomposites

Moosa S.M. Al-Kharusi1, Tasneem Pervez1, Khalid Al-Zebdeh1

1
Department of Mechanical and Industrial Engineering, College of Engineering
Sultan Qaboos University, Oman.
e-mail: tasneem@squ.edu.om

Abstract A new three dimensional nanoscale representative volume element (RVEn) model is
developed using finite element method. The geometrical and material characteristics of the RVE n
are included by taking into account the atomistic structure of the constituents, which are carbon
nanotube (CNT) and the surrounding polymer layer. The interactions present between the two
constituents at the interface are modeled as an intermediate phase. The effective elastic constants
of the RVEn are then determined under a set of prescribed loadings and boundary conditions. The
developed RVEn is then homogenized into an equivalent fiber exhibiting the geometrical and
mechanical characteristics that can characterize it as a continuum fiber. The effects of few
parameters changes such as the CNT configuration, thickness of interfacial layer, thickness of
polymer layer, and CNT diameter on the effective properties of RVEn are investigated.

Key words carbon nanotube, representative volume element, effective mechanical properties

1. Introduction
The nanoscale representative volume element with circular cross-section is used in this
research work, in which the CNT is surrounded by multi-layers of polymer matrix with an
interfacial layer between them. The components of RVEn is modeled according to its atomic
structure. The molecular structure of single-walled CNT is modeled as three dimensional frame
with connected beams, which form the basic building blocks. The classical structural 3-D beam
finite element is used to model the interatomic forces of covalent bonds present between the carbon
atoms. The polymer is modeled as a continuous medium (3-D solid finite element). The mechanical
properties of the polymer layer are extracted from the stress-strain test data of selected polymers,
which then serves as an input data for RVEn simulations. In CNT-based nanocomposites, the CNTs
are not in perfect contact with polymer and interact with polymer through a set of non-bonded
chemical interactions via weakly non-bonded van der Wall (vdW) and electrostatic interactions.
The electrostatic interactions are negligible in comparison with vdW interactions. This results in
an effective interfacial region without the presence of a physical material between the two distinct
 Effective Mechanical Properties of Nanoscale Representative Volume Element of CNT-
based Nanocomposites: Al-Kharusi et al

constituents. This research work proposes a new non-physical connecting element approach
joining carbon atoms (nodes) in single-walled CNT to the surrounding polymer nodes. Properties
of these elements are governed by molecular mechanics, and hence equivalent properties of these
structural members are calculated and employed in the model. Five sets of loading and boundary
conditions are considered i.e. radial expansion with and without torsion, axial deformation with
and without torsion and variable radial expansion with torsion.

2. Results and Discussion

Two different geometries of RVEn have been selected and simulated, named as RVE n-MD and
RVEn-FE, to examine the capability of the new proposed RVEn model. Table 1 illustrates a
comparison of current values of Youngs modulus, shear modulus and Poissons ratio with other
MD-based or continuum-based results published in the literature. As can be seen from the table,
the Youngs and shear moduli of both selected models are in good agreement with the
corresponding published results with minor differences. Likewise, the calculated value of the
Poissons ratio of RVEn-FE is in good agreement with Shokrieh & Rafiee results. On the other
hand, the calculated values of the Poissons ratio of RVEn-FE model are less than 50% of what was
obtained by Alian, et al.

Table 1 Comparison of Young's, shear modulus and Poissons ratio with published results
Study EL (GPa) ET (GPa) GL (GPa) GT (GPa)
Present study

RVEn-MD 49.14 6.15 3.19 1.85 0.14

RVEn-FE 51.85 11.06 5.82 2.15 0.231

Molecular Dynamics
(Alian, et al., 2015) 44.03 7.41 3.16 2.35 0.296
Continuum Mechanics
(Shokrieh & Rafiee, 2010) 52.67 11.27 5.13 --- 0.284
(Rafiee, et al., 2012) 56.47 --- --- --- ----
(Wernik & Meguid, 2011) 50.30 --- 5.24 --- ---
(Karimzadeh, et al., 2007) 53.462 --- --- --- 0.30

The variations in effective elastic constants of the RVEn with respect to nanotube diameter for
varying thicknesses of interfacial layer and surrounding polymer layer, and different stiffness
ratios, have been obtained and shows a clear dependence of mechanical properties on these
parameters. The results show that the effective elastic constants of equivalent fiber are influenced
by the interfacial layer thicknesses. The maximum effective elastic constants of equivalent fiber
are obtained for those having minimum interfacial thickness of 0.34 nm. As the interfacial layer
thickness increases, the effective properties decreases.