Deformation Behavior of Carbon Nanotube Based Nanocomposites under Dynamic Loading

using Molecular Dynamics Simulation

A. Mandal*, S. P. Singh** and R. Prasad***
*
**

Department of Mechanical Engineering, Indian Institute of Technology Delhi, New Delhi-110016, India, apurba005@gmail.com

Department of Mechanical Engineering, Indian Institute of Technology Delhi, New Delhi-110016, India, Room 182 Block III, singhsp@mech.iitd.ac.in
***

Department of Applied Mechanics, Indian Institute of Technology Delhi, New Delhi-110016, India, Room MS 207 / C-10, rajesh@am.iitd.ac.in

ABSTRACT
It is difficult to realize the structure-property relationship of polymer nanocomposites with
experimental procedure due to its complex nature. Computational analysis of nanocomposites
has achieved a great deal of popularity during the last few decades. In this paper, Carbon
Nanotube (CNT) reinforced Polypropylene (PP) nanocomposites are characterized under
dynamic/cyclic loading. Nanocomposite unit cell is generated with different volume fractions of
SWCNT for example 1.0%, 3.0% and 5.0%., wherein the carbon nanotube is (CNT) is centrally
located along Z-axis within the unit cell. The degree of polymerization of polymer matrix is also
changed; some of such cases considered are 200, 300 and 1000 monomeric combinations [1].
Consistent valence force field (CVFF) by Dauber-Osguthorpe et al., 1988 [2] is used for
modeling of CNT reinforced nanocomposites. Dynamic properties of PNC are evaluated with a
periodic loading condition along longitudinal axis. The PNC having the viscoelastic nature
results in harmonically varying stress which is out of phase with respect to strain. The
simulations are conducted with sampling time of 0.10 ps in cyclic loading. The stress leading
behavior of current PNC has depicted from time plots of stress and strain. In Fig.1, a typical unit
cell used for the current MD simulation is shown. The dynamic modulus components viz. the
loss modulus and the storage modulus can be calculated for different conditions. The loss factor
which is measure of damping capacity of the composites also gets evaluated. There is some
sporadic randomness in the loss factor results, yet in general the predicted loss factor values have
been consistent.

Fig.1: Unit cell of nanocomposites

As compared to the values reported for macro samples these values are higher, primarily due the
very high frequency of excitation. It is also important to note that the results presented in have
been obtained after smoothing process is applied to the raw data which due to presence of high
frequency components is quite noisy.
REFERENCES
[1] Ghosh P, 2001, Polymer Science and Technology: Plastics, Rubbers, Blends and
Composites, 2nded, Tata McGraw Hill Publisher.
[2] Dauber-Osguthorpe P, Roberts VA, Osguthorpe DJ, Wolff J, Genest M, Hagler AT (1988)
Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate
reductase-trimethoprim, a drug-receptor system. Proteins Struct Funct Genet 4:3147