Chemical Engineering Department, Engineering Faculty, Ferdowsi University of Mashhad, Mashhad, I. R. Iran.
The aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside single wall carbon nano tube (SWCNT) using mathematical modeling. To achieve this goal, molecular dynamics simulation has been performed to evaluate the interactions of ibuprofen isomers with SWCNT in an aqueous solution. Results show that both chiral forms of ibuprofen molecules enter and remain inside SWCNT from their methyl side chains and their movement is not along the centerline of the tube. The distance of the closest atom of the drug molecule from SWCNT surface is around 2.26A˚. A tilted angle between ibuprofen molecule and internal surface of SWCNT is detected to be around 34◦. Moreover, these ibuprofen chiral forms interact to each other from their carboxylic side chain. This causes ibuprofen fluctuation inside SWCNT around the tube axis. Also, calculated results do not show any significant differences between selectivity of SWCNT toward R- and S- chiral forms of ibuprofen molecule. This confirms that both ibuprofen chiral forms have the same transport mechanism inside SWCNT.