ABSTRACT.The non-covalent coating of carbon-based nanomaterials, such as carbon nanotubes, has important applications in nanotechnology and nanomedicine. The molecular modeling of this process can clarify its mechanism and provide a tool for the design of novel materials. In this paper, the coating mechanism of single-walled carbon nanotubes (SWCNT) in aqueous solutions by 1,2 -dimethoxyethane oxide (DME), 1,2 -dimethoxypropane oxide (DMP), polyethylene oxide (PEO), polypropylene oxide (PPO) pentamers, and L64 triblock copolymer chains have been studied using molecular dynamics (MD) simulations. The results suggest a preferential binding to the SWCNT surface of the DMP molecules with respect to DME mainly driven by their difference in hydrophobicy. For the longer pentamers, it depends by the chain conformation. PPO isomers with radius of gyration larger than PEO pentamers bind more tightly than those with more compact conformation. In the case, of the L64 triblock copolymer, the coating of the SWCNT surface produce a shell of PPO blocks with the PEO chains protruding into bulk water as expected from the so-called non-wrapping binding mechanism of SWCNT. In addition, polymer coating, qualitative agreement with experimental evidences on the poor capability of the L64 to disperse SWCNT, do not prevent the formation of CNT aggregates.