Coating mechanisms of single-walled carbon nanotube by linear polyether surfactants: insights from computer simulations

The noncovalent 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), poly(ethylene oxide) (PEO), poly(propylene 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 hydrophobicity. 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 produces a shell of PPO blocks with the PEO chains protruding into bulk water as expected from the so-called nonwrapping binding mechanism of SWCNT. In addition, the polymer coating, in qualitative agreement with experimental evidence on the poor capability of the L64 to disperse SWCNT, do not prevent the formation of CNT aggregates

Transferable thin films of mesoporous silica

Synthesis of supported and free-standing thin mesoporous silica films from solution was investigated. It has been reported that the initial reactant concentration as well as the nature of the substrate affect the structure and symmetry of the resulting films. We found that by preparing the films on a polymer-coated substrate, one could de-couple the two parameters and control the structure of the resulting film exclusively via the concentration of reactants in solution. In addition, dissolution of the polymer layer in an organic solvent resulted in free-standing films, of hexagonal (MCM 41) or lamellar mesoporous phases, that could be transferred onto a target substrate. Small-angle X-ray scattering (SAXS) and transmission electron microscopy (TEM) measurements were employed to characterize the films

The preparation of carbon nanotube/poly(ethylene oxide) composites using amphiphilic block copolymers

Polymer/multiwall carbon nanotube (MWCNT) composites were prepared by using amphiphilic block copolymers as dispersant. First, MWCNTs were wrapped with amphiphilic block copolymers in aqueous solution. Poly(ethylene oxide) was selected as the hydrophilic block because of its strong affinity with water while one of the following polymers: poly(ethylene), poly(butadiene), poly(styrene), poly(propylene oxide), or poly(thiophene) was used as the hydrophobic block of the copolymers. The dispersions were characterized by optical microscopy and transmission electron microscopy along with UV-Visible adsorption and dynamic light scattering. Based on the results, we could assess the effect on CNT dispersion quality of both, the molar mass of copolymers, the nature of the hydrophobic block and the length of hydrophilic block. The crystallization behavior of composites prepared from these dispersions was investigated. Results were related to the dispersion of the nanoparticles in the polymer matrix