We will present extensive molecular mechanics and molecular
dynamics studies on the energetics, structure, mechanical and
vibrational properties of carbon nanotubes and nanofibers using
an accurate interaction potential which is optimized for
graphite. These simulation studies are carried out using a
Massively Parallel Simulation Program MPSim at the
Materials and Process Simulation Center, MSC.
We explored the packing of 10-10 single wall nanotubes and
obtained the optimal lattice as triangular lattice with lattice
constant 16.7 A for zig-zag form. Using the second derivatives we
determined bulk modulus Young modulus and Poisson ratio for
zig-zag and arm-chair forms along with pertinent vibrational
modes and frequencies.
We also carried out computational experiments on the fibers
under tensile compressive, bending and twisting loads to study
the mechanical stability of each case.
Furthermore, we have explored structures and energetics of the
nanotubes such as (10,10),(20,20), (30,30),(40,40), ...,
(100,100) and the resulting tori tori of varying circumference.