Effect of metal doping on the solubility of carbon nanotubes

As aqueous nanomaterials are used in many applications, creating stable solutions of nanotubes is an important problem. Structural compositions have an important role on the solvation behavior of nanotubes in water. Therefore we have studied the solvation of carbon nanotube, Li doped carbon nanotube, Na doped carbon nanotube and K doped carbon nanotube in aqueous solutions. Herein it is reported the outcomes of Monte Carlo simulations of these nanotubes immersed in water to look at the effects of nanotube type on the solubility of them.The results indicated that metal doped carbon nanotubes have more solvation energies than pure carbon nanotubes. Among three metal doped carbon nanotubes, K doped carbon nanotube has the most solubility in water. We have also computed Radial distribution function of water molecules inside the nanotubes. The maxima in density profile of carbon nanotube have been located in the center of nanotube far from the tube wall.

Keywords:

Solvation , Monte Carlo Simulation , radial distribution function , CNT , K , Na , Li