Molecular dynamics simulation of self-assembled carbon nanotubes

Molecular dynamics (MD) was used to study the behaviors of single-walled carbon nanotubes (CNTs) immersed in ethanol liquid (suspension) when assembling tangled and bulky CNTs into a well-controlled fashion. The ends of the CNTs were modified with carboxyl groups in advance, and then were put into different electric field to analyses the motion process of the assemblage. We found that CNTs moved to the cathode quickly and aligned parallel to the orientation of the direct current electric field.