Thin
films of aligned carbon nanotubes (CNTs) have several interesting
properties including the ability to transport ions, electrons, and
thermal energy. The current study employed molecular dynamics (MD)
simulations to determine the effect of varying functionalization topologies
of CNTs on their deposition characteristics under applied electric
fields of varying strength. The results indicate that the dynamics
of CNT alignment along the direction of applied electric field is
relatively faster and smoother in case of pristine CNTs compared to
that of functionalized CNTs. Considering CNTs of identical length,
pristine CNTs are aligned the closest to the direction of the electric
field followed by side-functionalized and end-functionalized CNTs
with the total alignment time being roughly similar. With increase
in the strength of electric field, E, total alignment
time decreases and is inversely proportional to E
2. The final alignment angle (θ∞) and extent of oscillatory response in the case of side- and end-functionalized
CNTs are diminished. In contrast with the alignment dynamics, the
migration dynamics of pristine CNTs, which tend to agglomerate, is
slower and shows some discontinuity compared to the functionalized
CNTs. Analysis of the final structure of the deposited CNTs indicate
that side-functionalized CNTs produce the most uniformly aligned deposit
at relatively weaker electric fields followed by end-functionalized,
and pristine CNTs, due partly to their greater extent of solvation,
and are therefore a better choice for deposition of uniform CNT films
on substrates.