The project title I am working is about Modelling of Nanocomposites.

The
desirable properties attained by polymers is inadequate for new technologies,
therefore, the enhancement of material properties is necessary for polymer
systems. So at first, we should have a piece of knowledge about Polymer
Nanocomposites. PNC’s consist of a polymer or copolymer having
nanoparticles or nanofillers dispersed in the polymer matrix. These may be of
different shape like platelets, fibers, spheroids but at least one dimension
must be in the range of 1-50nm.In simple terms, we can say that
appropriately adding nano particulates to a polymer matrix can enhance its
performance, often dramatically by simply capitalizing on the nature and
properties of the nanoscale filler. This methodology is effective in yielding
high-performance composites. The orientation of crystalline and amorphous
phase is measured using X-Ray Diffraction. It is often viewed that texture, as
defined by the orientation distribution of clay plate normal in a polymer clay
nanocomposite, is an important micro-structural feature that needs
characterization. The incorporation of a low volume fraction of nanoparticles
such as layered silicate clay into polymer material systems shows a
remarkable increase in mechanical properties. Many other factors such as the
chemistry of the polymer matrix, the structure of the clay, the dispersion of
nano clay within the polymer matrix and the method of preparation influence
the extent of improvement of mechanical properties.

Depending on the interphase forces between polymer and clay different

morphologies are thermodynamically accepted:
 Intercalated nanocomposite: The insertion of the polymer matrix in the
silicate is crystallographic ally regular
  Flocculated nanocomposites: It is almost similar to Intercalated
nanocomposite, except for the formation of floccus due to interaction
between the hydroxyl groups of silicate.
 Exfoliated nanocomposites: Individual clay particles are randomly
separated in a continuous polymer matrix at a distance that depends on
clay charge.

PROPERTIES:
Since the ultimate aim of the project is to create new material for different
applications in our lives by modifying the polymer we add clay additives
which reinforce the polymer matrix and improve many mechanical
properties. Low clay loadings in Polystyrene showed a decrease of 57% of
H2O and 15%O2 permeability when compared to Bulk Polystyrene. Thermal
stability in PS increases as a result of clay additives. The thermal
decomposition temperature of PS increases when they are combined with
organically modified clay. Moreover, Dynamic modulus increases by 60%
over that of pure PS at room temperature with increasing clay loading.

EXPERIMENTAL METHOD(X-Ray Diffraction and Pole

figures):
X-ray diffraction is carried out by using Rigaku R-AXIS 4X-ray
diffractometer. The sample is allowed to rotate about an axis perpendicular to
the incident beam using a goniometer which has one degree of freedom. The
detector is an image plate which was positioned 350mm from the sample and
the Image collection time was 10mins. The X-rays attenuate as they pass
through the sample. The intensity is calculated with the help of the following
equation:
I=I0exp(−µmDmx)
Where I0 is the original intensity and µm is the mass absorption coefficient,
Dm is the density and x[cm] is the thickness of the sample. This intensity of
the image is collected as the sample was rotated through 360 0. A total of 72
images were collected for the sample. The images are then converted from
RigakuOSC format to usable format by MATLAB. Then finally a method for
constructing pole figures to describe the texture of intercalated-polymer
nanocomposites was developed. The FWHM and center of the peak were
computed using Lorentzian curve-fitting in the Fityk peak-fitting software.
This was used to create a template which defined the region of each XRD
image to be included in calculations. Radial integration of the edited images
provided intensity values which correspond to the angles α and β, two angles
in spherical coordinates which describe the direction of the normal to a clay
platelet on the unit sphere. The distribution of α and β were plotted as a
stereographic projection to form a pole figure.
Pole figures created from XRD images of the composite provide more
information than an orientation factor.
The above figure displays how pole figures change depending on the
increment of clay loading in the polymer. The intercalated structures are
represented in the first two figures and the phase-separated structures are
represented at the third and fourth figure. It is clear from the figure that the
pole figures describing the texture of the nanocomposite show greater
dispersion of clay plate normal while compared to phase-separated peaks.
From this, we can conclude that the plates are more difficult to shift from
their original position when they are intercalated by a polymer. This helps us
to view more in deeper into the microstructure which can be used to develop
efficient structure-property relationships.

MODELING OF POLYMER NANOCOMPOSITES:

The primary method to enhance the property of a polymer is by addition of a
secondary phase. These systems are found to have improved properties such
as storage modulus, gas permeability, thermal stability, and flame retardance.
The importance of modeling can be understood by the schematic given
below.

So the first step is to understand the material behavior through observation by

carrying out experiments, then the observed data are used for the
development of models. The models are much necessary to develop the
theory. The comparison between the theory and the model helps us to
validate the theory and also to improve the theory using modeling data.
1.MOLECULAR MODELING:
Three widely used molecular modeling techniques for the observation of
mechanical properties of nanostructured materials are molecular
dynamics(MD), monte Carlo(MC), and initio simulation. Due to discrete
nature of these techniques, they are often limited by the length and time
scales that can be achieved in simulations. In molecular modeling, we
assume a noncontinuous composition of the material which makes it a
powerful tool.
2.COMPUTATIONAL CONTINUUM MODELING:
This modeling technique involves Finite element method(FEM) and
Boundary element method(BEM). These provide very accurate estimates for
a wide range of assumptions.
FINITE ELEMENT METHOD:
It is used for numerical computation of bulk properties based on the
geometry, properties and volume fraction of constituent phases. The process
involves discretization of a material representative volume element(RVE)
into elements for which elastic solutions will help to determine the accuracy
of the solution. The limitations of this method include high complexity of
models, expensive software and time-consuming simulations. The FEM-
based approach can be used to evaluate the stress concentration at the end of
carbon nanotubes and the effect of nanotube aspect ratio on the load transfer
between nanotube and matrix.
BOUNDARY ELEMENT METHOD:
This method involves solving boundary integral equations for the calculation
of stress and strain fields. The highlighting difference between the Finite
element method and the boundary element method is that BEM uses
elements along the boundary, unlike FEM which involves element
throughout the volume.BEM can be applied from micro to macro scale
modeling
There are numerous ways to determine the mechanical behavior of polymer
nanocomposites, in general, we can conclude that
 There is a strong effect of the interfacial conditions between the nano
reinforcement and matrix on the mechanical properties. The interfacial
conditions can improve the load transfer via bonded or non-bonded
means.
 There is a measurable influence of nanotube length and diameter on
the overall composite properties.
 We have to remember that the use of traditional micromechanical
theories to predict the overall nanocomposite properties without the
aid of molecular modeling will not result in accurate predicted
mechanical properties.
 Generally, the models have only examined elastic properties of
composites.
 Because of complex interactions between constituent phases at the
atomic level, a combinational modeling technique is often required to
simulate the bulk level behavior of some nanocomposites.

REFERENCES:
1. https://www.researchgate.net/publication/228353352_Modeling_techniqu
es_for_determination_of_mechanical_properties_of_polymer_nanocomp
osites
2. https://www.researchgate.net/publication/242272634_Multi-
Scale_Modeling_of_Polymer_Nanocomposites
3. https://www.intechopen.com/books/nanocomposites-new-trends-and-
developments/polymer-clay-nanocomposites-concepts-researches-
applications-and-trends-for-the-future
4. https://www.researchgate.net/publication/319437766_Fracture_properties
_prediction_of_clayepoxy_nanocomposites_with_interphase_zones_usin
g_a_phase_field_model

5.https://www.researchgate.net/publication/316806646_Carbon_nanotubes_as_r
einforcement_in_composites_A_review_of_the_analytical_numerical_and_exp
erimental_approaches
6.https://www.researchgate.net/publication/288857922_Modeling_of_carbon_n
anotubes_and_carbon_nanotube-polymer_composites
7.https://www.researchgate.net/publication/294893905_Modeling_and_Simulati
on_Techniques_for_Polymer_Nanoparticle_Composites_-_a_Review
8.https://www.researchgate.net/publication/333079380_Modeling_of_Elastic_p
roperties_of_Particulate_Composites
9.Alexander B. Morgan and Jeffrey W. Gilman. Characterization of polymer-
layered silicate (clay) nanocomposites by transmission electron microscopy and
x-ray diffraction: A comparative study. Journal of Applied Polymer Science
10. Z.W. Wilchinsky. Recent developments in measurement of orientation in
polymers by x-ray diffraction. Advances in X-Ray Analysis.