Adsorption of anionic and non-ionic surfactants on carbon nanotubes in water with dissipative particle dynamics simulation

MD Vo and B Shiau and JH Harwell and DV Papavassiliou, JOURNAL OF CHEMICAL PHYSICS, 144, 204701 (2016).

DOI: 10.1063/1.4949364

The morphology of surfactants physically adsorbed on the surface of carbon nanotubes (CNTs) has a significant impact on the dispersion of CNTs in the solution. The adsorption of the surfactants alfoterra 123-8s (AF) and tergitol 15-s-40 (TG) on CNTs was investigated with dissipative particle dynamics (DPD) simulations, as well as the behavior of the binary surfactant system with CNTs. Properties of surfactants (i.e., critical micelle concentration, aggregation number, shape and size of micelle, and diffusivity) in water were determined to validate the simulation model. Results indicated that the assembly of surfactants (AF and TG) on CNTs depends on the interaction of the surfactant tail and the CNT surface, where surfactants formed mainly hemimicellar structures. For surfactants in solution, most micelles had spherical shape. The particles formed by the CNT and the adsorbed surfactant became hydrophilic, due to the outward orientation of the head groups of the surfactants that formed monolayer adsorption. In the binary surfactant system, the presence of TG on the CNT surface provided a considerable hydrophilic steric effect, due to the EO groups of TG molecules. It was also seen that the adsorption of AF was more favorable than TG on the CNT surface. Diffusion coefficients for the surfactants in the bulk and surface diffusion on the CNT were calculated. These results are applicable, in a qualitative sense, to the more general case of adsorption of surfactants on the hydrophobic surface of cylindrically shaped nanoscale objects. Published by AIP Publishing.

Return to Publications page