Int. J. Theoretical and Applied Multiscale Mechanics, Vol. X, No.

Y, xxxx

Terahertz wave propagation in single-walled carbon

nanotube reinforced polymer nanocomposite
S. Narendar
Defence Research and Development Laboratory,
DRDO, Kanchanbagh, Hyderabad,
Telangana State-500 058, India
Fax.:+91-40-2434-3572
Email: nanduslns07@gmail.com
Email: snarendar@aero.iisc.ernet.in
Abstract: Polymer nanocomposites are an important class of nanomaterials
with potential applications including but not limited to structural and cushion
materials, electromagnetic and heat shields, conducting plastics, sensors, and
catalysts for various chemical and bio processes. The present work deals with
the terahertz wave propagation in single walled carbon nanotube (SWCNT)
reinforced polymer nanocomposite. The SWCNT is modelled as an
Euler-Bernoulli beam and the surrounding polymer is modelled as an elastic
medium like linearly distributed springs. In the present formulation scale
effects are also considered. Terahertz wave propagation analysis is carried out
on this system and it has been found that the presence of the polymer matrix the
frequency band gap of the wave mode increases, that means it leads to a
cushioning effect to the SWCNT. The wave velocity increases with the
stiffness of the surrounding elastic medium.
Keywords: carbon nanotube; Winkler foundation; wavenumber; band gap;
phase velocity.
Reference to this paper should be made as follows: Narendar, S. (xxxx)
Terahertz wave propagation in single-walled carbon nanotube reinforced
polymer nanocomposite, Int. J. Theoretical and Applied Multiscale
Mechanics, Vol. X, No. Y, pp.xxxxxx.
Biographical notes:

This paper is a revised and expanded version of a paper entitled [title]

presented at [name, location and date of conference].

Introduction

Carbon nanotubes (CNTs) (Iijima, 1991) possess enormous potential in the form of huge
specific strength, resilience, large electrical and thermal conductivities. Among these, the
extra ordinary mechanical properties of CNTs encourage their use as reinforcing

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S. Narendar

materials to form light weight, high stiffness composites, generally referred to as

nanocomposites. Apart from the use as a structural material, studies on the behaviour of
nanocomposites are very important in some of the devices. Also, CNTs are used in
conjunction with some matrix materials. The major advantage of such nanocomposite
structures is that they do not require precise positioning of CNTs. The mechanical
properties of nanocomposites have been studied experimentally and also through
atomistic simulations. However, the associated computational cost of the atomistic
simulation encourages the continuum modelling, which is found to be appreciable.
Nanocomposites are generally analysed considering a representative volume element
consisting of CNTs either single-walled carbon nanotubes (SWCNT) or multi-walled
carbon nanotubes surrounded by matrix materials. In this paper, a continuum model is
developed for a SWCNT-polymer composite using the non-local scale theory of
elasticity.
The discovery of CNTs by Iijima (1991), especially the discovery of the
single-walled nanotube (SWNT) and the successful composition of the CNT in the
macrography scale, has received considerable attention in recent years. At the present
CNT has been the chief research subject in the area of the fullerene, and it has been one
of the most promising researches in the field of mechanics, physics, chemistry and
materials science, etc. Because of their novel electronic, mechanical, and other physical
and chemical properties, CNT holds substantial promise as building blocks for
nanoelectronics, nanodevices, and nanocomposites. For example, the stiffness of CNT is
100 times as that of the steel, but the weight is one-sixth times as that of the steel (Yang
et al., 2003). It is foreseen to be the most promising one-dimensional nanophase materials
in the 21st century. Therefore, it is necessary and significant to study its mechanical
property.
Since CNTs are extremely small, direct measurement of their properties is quite
difficult, and computational simulations have been regarded as a powerful tool in view of
the experimental difficulties. It is well-known that molecular-dynamics (MD) method has
been highly developed to simulate the properties of the material with microstructures.
However, a considerable amount of computational power is needed for the MD
simulations of a large system. At present, solid mechanics with an elastic continuum
model have been regarded as an effective method and widely used to describe the
mechanical and physical properties of CNTs (Ru, 2000; Wang et al., 2004, 2005;
Yakobsen et al., 1996; Yoon et al., 2003; Ye et al., 2004).
For the wave propagation analysis of CNTs, prior study (Popov et al., 2000) only
treated SWNTs. Recently, the transverse sound wave propagation in individual
multi-walled nanotubes (MWNTs) has been studied by Yoon et al. (2003) using an
elastic-beam model. The solution of the transverse sound was based on the
Bernoulli-Euler theory of flexural beams. They reported that the non-coaxial vibration
would crucially alter some important physical properties of MWNTs. Since CNTs are
modelled as beams, the study of sound wave propagation was limited to the
one-dimensional case. Some works (Wang et al., 2005; Yoon et al., 2003) have shown
that the CNTs, due to nanoscale have the terahertz vibration and sound wave frequency.
The unique characteristic could significantly affect some of the physical properties of
composites filled with CNTs. For the CNT-based electronics and composites, thus, it is
crucial to understand wave propagation and their modes in CNTs within the terahertz
range.

Terahertz wave propagation

The length scales associated with nanostructures like CNTs, nano-fibres, nanowires,
nanorods, graphene sheets are such that to apply any classical continuum techniques, we
need to consider the small length scales such as lattice spacing between individual atoms,
surface properties, and grain size. This makes a physically consistent classical continuum
model formulation very challenging. In the present work the size-dependent continuum
theory known as the non-local elasticity theory is considered. The non-local elasticity
theory was first reported by Eringen. The Eringens non-local elasticity theory (Eringen
and Edelen, 1972; Eringen, 1972, 1983) is useful tool in treating phenomena whose
origins lie in the regimes smaller than the classical continuum models. In this theory, the
internal size or scale could be represented in the constitutive equations simply as material
parameters. Such a non-local continuum mechanics has been widely accepted and has
been applied to many problems including wave propagation, dislocation, crack problems,
etc. (Eringen and Edelen, 1972). Recently, there has been great interest in the application
of non-local continuum mechanics for modelling and analysis of nanostructures.
Figure 1

A nanocomposite composed of a SWCNT embedded in polymer medium,

(a) discrete model showing a (10,10) SWCNT composed of 1,340 carbon atoms
arranged in hexagonally array and chemical bonds between the SWCNT and polymer
matrix, (b) equivalent continuum model of Figure 1(a), showing the hollow tube as
CNT and polymer medium as distributed linear elastic springs of spring constant K
and (c) cross sectional view of Figure 1(b) showing its internal and external radii,
thickness and material properties of nanotube; the polymer medium is as distributed
springs over the entire circumference of the tube (see online version for colours)

(a)

(b)

(c)

Note: Both Figures 1(b) and 1(c) also shows the coordinate system chosen for the present
formulation.

S. Narendar

To date, the non-local continuum theory (small scale theory) of Eringen has been
exploited to study diverse problems of the nanotube structures, including free flexural
vibration and wave propagation of nanotubes and graphene sheets (Narendar and
Gopalakrishnan, 2009a, 2009b, 2010a, 2010b, 2010c, 2010d, 2010e; Narendar, 2011).
The main objective of the present paper is to propose a theoretical approach as well as
to investigate the sound wave propagation of CNTs embedded in polymer medium. The
theoretical approaches are in terms of a simplified model of CNTs with a Winkler model
for the surrounding elastic medium is presented. On the basis of a one-dimensional theory
of linear non-local elasticity, we obtain the dispersive characteristics of the sound wave
propagation in SWCNTs, as well as a single-walled carbon embedded in a polymer
matrix.

Theory of non-local elasticity: a review

According to Eringen (1972, 1983), the stress field at a point x in an elastic continuum
not only depends on the strain field at the point (hyper elastic case) but also on strains at
all other points of the body. Eringen attributed this fact to the atomic theory of lattice
dynamics and experimental observations on phonon dispersion. Thus, the non-local stress
tensor at point x is expressed as
=

( x x , ) ( x ) dx

(1)

where (x) is the classical, macroscopic stress tensor at point x and the kernel function
(| x x |, ) represents the non-local modulus, | x x | being the distance (in Euclidean
norm) and is a material constant that depends on internal and external characteristic
lengths (such as the lattice spacing and wavelength, respectively). Themacroscopic stress
at a point x in a Hookean solid is related to the strain e at the point by the generalised
Hookes law
(x) = C(x) : (x)

(2)

where C is the fourth-order elasticity tensor and : denotes the double-dot product.
The constitutive equations (1) and (2) together define the non-local constitutive
behaviour of a Hookean solid. Equation (1) represents the weighted average of the
contributions of the strain field of all points in the body to the stress field at a point.
However, the integral constitutive relation in equation (1) makes the elasticity problems
difficult to solve. However, it is possible (see Eringen, 1972) to represent the integral
constitutive relations in an equivalent differential form as

(1 2 A 2 2 ) = , = e0 a
A

(3)

where e0 is a material constant, and a and are the internal and external characteristic
lengths, respectively.

Terahertz wave propagation

Determination of a spring constant for polymer medium

Carr et al. (2000) showed that nanotubes can be used as a spring element in a singlepaddle torsional oscillator, which is often embedded in a substrate. Based on their report,
the effect of surrounding medium on CNTs can be considered as a radial spring
constraint. Therefore, the Whitney-Riley model may be used to determine the spring
constant K in of the surrounding elastic medium (ref. Vlasov and Leontev, 1956). In the
present model, the initial pressure, p0, between the nanotube wall and the surrounding
elastic medium is assumed uniform. Here, the surrounding elastic medium is taken as a
hollow cylinder with inner radius R int and outer radius R ont . The radial displacement of
the hollow cylinder under the initial uniform pressure can be expressed as (refer
Timoshenko and Goodier, 1970)
u = p0 ( Z1 + Z2 1 )

Z1 =

(4)

(1 + m )(1 2 m )
Em

1
b2
1
R 2nt

(5)

and
Z2 =

(1 + m )
Em

b2

(6)

b
1
R 2nt

Em and m are Youngs modulus and Poissons ratio, respectively. For a carbon nanotube
embedded in an infinite elastic medium, we have b , so equations (5) and (6) is
simplified to
Z1 = 0

(7)

and
Z2 =

(1 + m )
Em

R 2nt

(8)

Assume the spring constant K does not change with the curvature of buckled wall.
Substituting equations (7) and (8) into equation (4) gives the spring constant in the
Whitney-Riley model as
K = p0 ( u = R nt = 1) =

Em

(1 + m ) R nt

(9)

This value of the spring constant is used for the computer implementation of the problem.

S. Narendar

Problem formulation: mathematical modelling via non-local scale theory

Nanotubes are central to new generation nanodevices such as nano-oscillators,

microwave absorbing and nanoelectron technology and miniature motor. In the present
formulation the SWCNT is modelled as an Euler-Bernoulli beam. Considering the
elementary Euler-Bernoulli theory of beams, the axial and transverse displacement fields
can be represented as
U1 ( x1 , x 3 , t ) = x 3 u 3 i

(10)

U 3 ( x1 , x 3 , t ) = u 3

(11)

where u3 is transverse displacements of the point (x1, 0) on the middle plane (i.e., x3 = 0)
of the beam, represents the derivative with respect to x1. The only non-zero strain of
the Euler-Bernoulli beam theory, accounting for the von Karman linear strain is
x1 = x 3 u 3 ii

This is also called as bending strain (or curvature). The equations of motion of the
Euler-Bernoulli beam theory are given by
 =0
Q

(13)

 ii F ( x1 ) = u
3
M

(14)

and

where
 =
Q

 =
M

A nt

x1 dA nt

(15)

x 3 x1 dA nt

(16)

and
A nt

 is the axial force,

and x1 is the axial stress on the x2x3-section in the direction of x1, Q
 is the bending moment = ntAnt and F (x1 ) is a function of space to incorporate the
M
force exerted on to CNT from polymer matrix, nt is the mass density and Ant is the CNT
cross sectional area.
Using equation (3), we can express stress resultants of Euler Bernoulli beam theory in
terms of the strains in that theory. As opposed to the linear algebraic equations between
the stress resultants and strains in a local theory, the non-local constitutive relations lead
to differential relations involving the stress resultants and the strains. In the following, we
present these relations for homogeneous isotropic beams. The non-local constitutive
relations in equation (3) take the following special form for beams:
x1 g 2 xii1 = E ntx1

(17)

Terahertz wave propagation

where Ent is the Youngs modulus of the beam. Using equations (13), (14) and (17), we
have
 g2Q
 ii = 0
Q

(18)

 g2M
 ii = u ii
M
3

(19)

and

where I nt =

A nt

x 32 dA nt is the moment of inertia of the beam cross section and = EntInt.

With the help of the non-local constitutive relations and the equations of motion
presented, the moment can be expressed in terms of the generalised displacements as, by
substituting equation (19) into equation (14), we get
 = u ii + g 2 u
3 + g 2 F
M
3

(20)

 from equation (20) into equation (14), we obtain the equation of motion
Substituting M
of rotating non-local Euler beams as
3
u 3 iv + g 2 
u 3 ii + g 2 F ii F = u

(21)

and the interaction pressure between the CNT and the surrounding elastic medium is also
considered and can be written as
F = Ku 3

(22)

Here K is the spring constant of the surrounding elastic medium, defined in equation (9).
The equation (22) represents the Winkler type of foundation model.
This allows us to represent the governing equation as a constant coefficient non-local
partial differential equation. Finally, the non-local governing differential equation for
transverse displacement u3(x1, t) of embedded SWCNT is derived as
3 + Ku 3 = 0
u 3 iv g 2 
u 3 ii Kg 2 u 3 ii + u

(23)

It can be seen that if the non-local length scale g is identically zero, then the
local/classical Euler-Bernoullibeam model is recovered.

Terahertz wave characteristics

The wave dispersion formulation begins by assuming a solution of the displacement field.
In particular, time harmonic waves are sought and it is assumed that the model is
unbounded in x1-direction. Thus the assumed form is a combination of Fourier transform
in space and Fourier transform in time (Gopalakrishnan et al., 2008; Doyle, 1997)
u 3 ( x1 , t ) =

u
n =1

( x1 ) ein t

(24)

S. Narendar

where n the circular frequency at nth sampling, N is the index corresponding to the
Nyquist frequency in fast Fourier transform (FFT) which is used for computer
implementation of the Fourier transform.
Substituting equation (24) in equation (23), an ordinary differential equation (ODE) is
obtained for the unknown u 3 (x1 ). Since this ODE is having constant coefficients, its
solution can be written as u 3e jx1 where is the wavenumber in x1-direction, yet to be
determined and u 3 is an unknown constant. Substituting this assumed form in the ODE
and solve the resultant quatric equation to obtain wavenumbers. Solving it, one can
obtain
g 2 ( K 2 ) g 4 ( K 2 ) 4 ( K 2 )
2
2

(25)

These wavenumbers are function of the non-local scaling parameter, wave frequency and
the material propertied of the assumed CNT-matrix system. The phase speed of the wave

is defined as Cp = Re , where is the frequency of the wave.

The plot wavenumber vs. frequency is called the spectrum curve and in this curve, the
frequency at which the imaginary part of wavenumber becomes real is called as cut-off
frequency. The cut-off frequencies of flexural wave mode is obtained by setting = 0 in
the dispersion relation.

Numerical experiments and discussions

Based on the formulations obtained above with the non-local Euler-Bernoulli beam
model, the wave dispersion properties of SWCNT embedded in polymer matrix under the
influence of the scale effects are investigated and discussed here. In example calculations,
the effective radius of SWCNT R ont = 3.5 nm the wall thickness of SWCNT
hnt = 0.34 nm (Enthnt = 360 J/m2), and the mass density of SWCNT, nt = 2,300 kg/m3, are
assumed. The properties of the polymer medium are Em = 2.03 GPa, m = 0.33 (Zhang
and Wang, 2005).
The wavenumbers and phase speed variation of CNT embedded in polymer medium
obtained from local and non-local beam theories are plotted in Figures 2 and 3
respectively. If the CNT is considered alone (neglecting the polymer medium effect) the
flexural wave cut-off frequency is zero, at this frequency the wavenumber becomes zero
and corresponding phase speed is also zero. In local elasticity (scale free theory) solution,
the wavenumbers for the flexural mode has a nonlinear variation with the frequency
which is in the THz range. The nonlinear variation of the wavenumbers denotes that the
waves will propagate dispersively, i.e., the waves change their shapes as they propagate.
However, the wavenumbers of this flexural wave mode have a substantial real part
starting from the zero frequency. This implies that the mode starts propagating at any
excitation frequency and does not have a cut-off frequency. In non-local elasticity (small
scale theory), the wavenumbers for the flexural mode has a nonlinear variation with the
frequency and the waves are dispersive in the medium. The wavenumbers obtained from
non-local elasticity calculations are higher as compared to the local elasticity solution. As

Terahertz wave propagation

the non-local scale increases, the wavenumber also increases. At low frequencies i.e.,
below 0.2 THz the increasing rate of wavenumber with frequency is very small. But at
higher frequencies the increasing rate is faster than the lower ones as shown in
Figures 2(a) and 2(b). Both the local and non-local models show that the wave will
propagate at any frequencies. The non-local elasticity calculation shows that at higher
frequencies the wavenumbers show a linear variation with the wave frequency as shown
in Figure 2(b). The effect of polymer matrix shows that, the wave will have a cut-off
frequency [see Figures 2(a) and 2(b)]. In the presence of the polymer medium; the
flexural wave modes are having a frequency band gap region. Within this frequency band
gap, the corresponding wavenumbers are purely imaginary. Thus, the flexural mode does
not propagate at frequencies lying within this band. So, these wavenumbers have a
substantial imaginary part along with the real part, thus these waves attenuate as they
propagate, observe Figure 2.
Figure 2

Flexural wavenumber dispersion in embedded SWCNT with wave frequency (spectrum

curves); both figures show the effect of the polymer medium/matrix on spectrum curves
obtained from (a) without small scale effects (classical theory) and (b) with small scale
effects (non-local theory) (see online version for colours)

(a)

(b)

10
Figure 3

S. Narendar
Flexural wave velocity dispersion in embedded SWCNT with wave frequency
(dispersion curves); both figures show the effect of the polymer medium/matrix on
dispersion curves obtained from (a) without small scale effects (classical theory) and (b)
with small scale effects (non-local theory) (see online version for colours)

(a)

(b)

The phase speed variation of flexural wave in CNT-polymer nanocomposite obtained

from both local and non-local theories is shown in Figures 3(a) and 3(b), respectively.
The local elasticity calculation shows that the wavenumber is nonlinear with frequency
even at higher frequencies [see Figure 2(a)]. So that the phase speed dispersion is also
shows a nonlinear variation with the frequency as shown in the Figure 3(a). The
non-local elasticity calculation shows that the phase speeds are almost constant at higher
wave frequencies because of the linear variation of the wavenumber at higher frequencies
[see Figure 2(b)]. The flexural phase speeds obtained from the non-local elasticity are
small as compared to the local elasticity calculations as shown in Figure 3. In the
presence of polymer medium, the phase speed is tending to a very high value at cut-off
frequency as defined in Figure 2. This is because of the flexural wavenumber tending to
zero at cut-off frequency. It has also been observed that the cut-off frequency will not be

Terahertz wave propagation

11

affected by the scales effects at nanoscale. But, the cut-off frequency will depend on the
spring constant of the polymer medium.
Figure 4

Variation of polymer medium spring constant with the radius of the CNT (see online
version for colours)

Figure 5

Variation of flexural wave cut-off frequency with the radius of SWCNT (see online
version for colours)

It has been shown that the spring constant is a function of the radius of the CNT. The
variation of the spring constant with the nanotube radius is shown in Figure 4. It shows
that, as the size (in terms of radius) of the CNT increases, the stiffness of the spring
decreases. For very high values of CNT, the magnitude of the spring constant approaches
to very smaller value. It means that for large radii of CNTs the spring stiffness should be
smaller. The variation of the cut-off frequency with respect to radius of CNT is shown in
Figure 5. Figure 5 shows that, as the radius of the nanotube increases, the flexural wave
cut-off frequency decreases and at higher values of R, the cut-off frequency approaches
to very small values. Hence, it can be concluded that for large values of R, the spring
effect of polymer medium on CNT has negligible effect and the CNT behaves more or
like elementary beam. The results presented in this work, can provide useful guidance for

12

S. Narendar

the study and design of the next generation of nanodevices that make use of the wave
propagation properties of SWCNTs embedded polymer nanocomposites.

Concluding remarks

Polymer nanocomposites are an important class of nanomaterials with potential

applications including but not limited to structural and cushion materials, electromagnetic
and heat shields, conducting plastics, sensors, and catalysts for various chemical and bio
processes. The present work deals with the terahertz wave propagation in SWCNT
reinforced polymer nanocomposite. The SWCNT is modelled as an Euler-Bernoulli beam
and the surrounding polymer is modelled as an elastic medium like linearly distributed
springs. In the present formulation scale effects are also considered. Terahertz wave
propagation analysis is carried out on this system and it has been found that the presence
of the polymer matrix the frequency band gap of the wave mode increases, that means it
leads to a cushioning effect to the SWCNT. The wave velocity increases with the
stiffness of the surrounding elastic medium. The results presented in this work, can
provide useful guidance for the study and design of the next generation of nanodevices
that make use of the wave propagation properties of SWCNTs embedded polymer
nanocomposites.

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