Molecular Dynamics Simulations of Surfactants Adsorption on Carbon Nanotubes Surfaces

Abstract

During the last years, carbon nanotubes (CNTs) have been increasingly used in the fields of pharmacy and biomedicine [1, 2]. However, since it is an emerging technology, there is limited information about their toxicity, complications or adverse reactions in the body. The other drawback to these structures is that they are very hydrophobic so that they cannot easily be handled in most solvents of biological interest. Different surfactants have been used to improve their dispersion in aqueous media. In the present work, we investigated the adsorption behavior of two surfactant, sodium dodecyl sulfate (SDS) and sodium dodecyl benzene sulfonate (SDBS), at different concentrations on CNT surfaces by molecular dynamics (MD) simulations. The results are presented in terms of distance between surfactant molecules-CNT surfaces and interaction energies.