Molecular Dynamics Simulations of
Elastomechanical Response Studies of
Single and Multiwall Carbon Nanotubes
This is an abstract
for a talk to be given at the
Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is
available on the web.
Carbon nanotubes are expected to play a significant role in
the design and manufacture of many nano-mechanical and
nano-electronic devices of future. It is important, therefore,
that atomic level elastomechanical response properties of both
single and multiwall nanotubes are investigated in detail.
Classical molecular dynamics simulations employing Brenner's
reactive potential with long range van der Waals interactions
have been used in mechanistic response studies of carbon
nanotubes to external strains. The studies of single and
multiwalled carbon nanotubes under compressive strains show the
instabilities beyond elastic response. Due to inclusion of
non-bonded long range interactions, the simulations also show the
redistribution of strain and strain energy from sideways bucklng
to the formation of highly localized strained kink sites. Bond
rearrangements occur at the kink sites, leading to formation of
topological defects, preventing the tube from relaxing fully back
to it's original configuration. Elastomechanic response behavior
of single and multiwall carbon nanotubes to externally applied
compressive, tensile and bending strains is simulated and studied
in detail. We will describe the results and discuss their
implication towards the stability of any molecular mechanical
structure made of carbon nanotubes.
NASA Ames Research Center, M/S T27A-1, Moffett Field, CA
94035-1000, ph: 415-604-3963, fax: 415-966-8669, email: firstname.lastname@example.org