Modeling of single-walled carbon nanotubes functionalized with carboxylic and amide groups towards its solubilization in water

College

Gokongwei College of Engineering

Department/Unit

Chemical Engineering

Document Type

Article

Source Title

Journal of Molecular Liquids

Volume

212

First Page

592

Last Page

596

Publication Date

12-1-2015

Abstract

The paper discusses the impact of functionalization on understanding the solubility of a single-walled carbon nanotube (SWCNT) to increase its dispersion in water, with the aide of spin-unrestricted density functional theory (DFT). A finite (10, 0) zigzag nanotube model containing 80 C atoms saturated with hydrogen at the ends was investigated with DFT. The (10, 0) SWCNTs were functionalized with: (a) carboxylic acid, (b) aromatic dicarboxylic acid and (c) aminotriethylene glycol, which can be derived from the carboxylic acid. The functionalization is thermodynamically stable and bonding is favorable. The results show an enhancement in the solubility of the nanotubes in water due to increased dipole moment as visualized in the HOMO-LUMO surface plots. Further as the degree of sidewall functionalization increases, the SWCNT sample becomes more soluble as assessed by the calculated Gibbs free energies of solvation. © 2015 Elsevier B.V. All rights reserved.

html

Digitial Object Identifier (DOI)

10.1016/j.molliq.2015.10.013

Disciplines

Chemical Engineering

Keywords

Carbon nanotubes—Solubility; Binding energy; Gibbs' free energy; Solvation; Density functionals

Upload File

wf_yes

This document is currently not available here.

Share

COinS