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

Sarukhanyan, Edita, Milano, Giuseppe and Roccatano, Danilo (2014) Coating mechanisms of single-walled carbon nanotube by linear polyether surfactants: insights from computer simulations. The Journal of Physical Chemistry C, 118 (31). pp. 18069-18078. ISSN 1932-7447

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

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Item Type:Article
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Abstract

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.

Keywords:Noncovalent coating, Single-walled carbon nanotube, Linear polyether surfactants, NotOAChecked
Subjects:F Physical Sciences > F170 Physical Chemistry
Divisions:College of Science > School of Mathematics and Physics
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ID Code:19384
Deposited On:27 Oct 2015 14:47

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