MOLECULAR DESIGN OF CARBON NANOTUBES FOR THE SEPARATION OF MOLECULES

Studies on the molecular dynamics (MD) simulation of the structure of a carbon nanotube and the dynamic behavior of benzene, alkylated benze nes and alkylated naphthalenes are reported. The results of our calcul ations indicate the possibility of the development of a carbon nanotub e as potential material for selective adsorption and shape-selective s eparation. The carbon nanotubes behave as flexible porous material tow ards organic molecules. The carbon nanotubes can be useful in the sepa ration of molecules with different sizes (isomers of monomethylnaphtha lenes) and with different shapes (isomers of dimethylnaphthalenes) as demonstrated with a tube of 0.73 nm I.D.