Designing novel nano materials through functionalization of carbon nanotubes with supramolecules for the application in nuclear waste management

Very recently, researchers are now interested to know whether CNT can play a role in the field of nuclear waste management. Some experimental studies were carried out to understand the interactions between nanotubes and uranyl ions. Although poor solubility of CNT restricts the use of it in aqueous environment, introduction of functional groups to CNT can overcome the solubility issues. On the other hand, supramolecule such as cucurbituril (CB) are efficient cation binders. Here again, solubility issues (in aqueous phase) are there for lower members of CB (CB-(5) and CB-(6)). Fortunately, direct functionalization of CB through hydroxyl and cyclohexyl groups can solve the solubility issues. The aim of the present work is to functionalize the CNT with molecule through electronic structure calculations. Further, the uranyl binding affinities to these functionalized sites have been identified such that these models can be used as a viable route for nuclear waste management