Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

College

Gokongwei College of Engineering

Department/Unit

Chemical Engineering

Document Type

Article

Source Title

Journal of Computational Chemistry

Volume

40

Issue

8

First Page

952

Last Page

958

Publication Date

3-30-2019

Abstract

Pristine CNTs are exemplary hydrophobic solutes; properly functionalized CNTs can be seen as hydrophilic ones. The solubility of aminotriethylene glycol (ATG) functionalized single walled carbon nanotubes (fSWCNTs) were examined using density functional based tight binding method. According to the dynamics study, the ATG-fSWCNTs interaction energies (IE) and diffusion coefficients (D) are diameter dependent. As the diameter of the (n,0) tube is incrementally increased, a distinguishable pattern is observed, specifically the IE of the ATG-fSWCNT in water is quite higher for n that is an integral multiple of three (n = 9,12,15) while the D is lower due to its π bonding structures. In general, the metallic ATG functionalized nanotube possess a higher IE and a much lower D in aqueous media. © 2019 Wiley Periodicals, Inc. © 2019 Wiley Periodicals, Inc.

html

Digitial Object Identifier (DOI)

10.1002/jcc.25776

Keywords

Carbon nanotubes; Ethylene glycol—Solubility; Density functionals

Upload File

wf_no

This document is currently not available here.

Share

COinS