SOLVATING INSOLUBLE CARBON NANOSTRUCTURES BY MOLECULAR DYNAMICS

A full understanding of the mechanisms that lead to the dispersion of carbon nanotubes (CNTs) is still lacking. Computer simulations are a convenient tool to study the solvation of CNTs because they can give a microscopic picture of the process. Molecular dynamics simulation describes in detail the interface and morphology of molecules adsorbed on carbon surfaces and, more importantly, the interaction mechanisms that take place in different supramolecular aggregates such as in water, organic solvents and ionic liquid. Understanding the self-assembly mechanisms will guide further improvement of carbon nanostructure dispersion, sorting, and separation and facilitate the design of novel carbon-based nanomaterials. The most common method to separate nanotubes from their bundles is liquid phase exfoliation and stabilization of nanotubes. Such stabilization cannot occur unless the attractive inter-nanotube potential is balanced by a repulsive potential. Two main stabilization techniques include electrostatic stabilization and steric stabilization.