Molecular design of carbon nanotubes for the separation of molecules

Abstract

Studies on the molecular dynamics (MD) simulation of the structure of a carbon nanotube and the dynamic behavior of benzene, alkylated benzenes and alkylated naphthalenes are reported. The results of our calculations indicate the possibility of the development of a carbon nanotube as potential material for selective adsorption and shape-selective separation. The carbon nanotubes behave as flexible porous material towards organic molecules. The carbon nanotubes can be useful in the separation of molecules with different sizes (isomers of monomethylnaphthalenes) and with different shapes (isomers of dimethylnaphthalenes) as demonstrated with a tube of 0.73 nm I.D.