Molecular Dynamics Simulations Studies of Triton Surfactant-Wrapped Single-Walled Carbon Nanotubes Surface

摘要

In this project, we use the molecular Dynamic (MD) simulation to examine the behavior of Triton surfactants in Single Walled Carbon nanotubes (CNTs). So we assess CNTs in different temperatures (250, 300, 350, 400, 450, 500 K), according as the result of our simulations showed; that the strong intermolecular interaction between CNTs and Triton X-100 (TX100) that cannot be influenced by the temperature in the rage we reported. We assess the various diameters of CNTs from 6.68 to 13.64 A~0, to examine the interaction between TX100 and CNTs, our simulation showed that, with an increase in CNTs diameter, the interaction energy is increases accordingly. The TX100 morphology to the surface of CNTs was investigated by the radius of gyration (Rg). Furthermore we obtained the plots of the radial distribution function (RDF) in order to describe how the atomic density varies of the TX100 as function of the distant from one particular atom of the CNTs. The results of the radial distribution function and the radius of gyration is in agreement with the findings of interfacial binding between CNTs and TX100 and showed than the strongest interaction between the CNTs and various atoms of TX100 was observed, first for the ether's oxygen of the hydrophilic of the TX100, then aromatic's carbon atoms of the hydrophobic of the TX100 and alcohol's oxygen of hydrophilic of the TX100. The high values of intermolecular interaction energy of hydrophilic group of surfactants suggests an efficient load transfer in the interface between CNTs and hydrophilic part of TX100, which plays an important role in the composite reinforcement practical applications.