Effect of functional Group Sited on Carbon Nanotube Surface (7, 0): Theorical Study

Nanotubes have unique properties including thermal, chemical and electron properties, so they are used in various industries. But the most important defect in nanotubes is their low solubility in various solutions, which limits their application in different systems. One of the ways to increase the solubility of nanotubes is to make them functional, leading to extensive research in the field of nanobiotechnology. The results show that pure carbon nanotubes have very little dissolution in water, but functionalizing increases solubility. Among the functional groups used, NO2 is the best functional group that increases the polarity of the nanotube. As a result, the solubility of the nanotubes in the polar solvent increases. On the other hand, the contribution of the interaction of the nanotube and functionalized nanotubes with solvents was investigated. The contribution of Van der Waals and electrostatic energy in interactions were compared. The radial distribution function of water molecules around the nanotube was also calculated.

Keywords:

Monte Carlo simulation , Solubility , functional Group , carbon nanotube , functional Group.