Solubility of amide functionalized single wall carbon nanotubes: A quantum mechanical study
College
Gokongwei College of Engineering
Department/Unit
Chemical Engineering
Document Type
Article
Source Title
Journal of Molecular Liquids
Volume
242
First Page
1208
Last Page
1214
Publication Date
9-1-2017
Abstract
The electronic structure and solubility of aminotriethylene glycol (ATG) functionalized single walled carbon nanotubes (fSWCNTs) were examined using density functional theory (DFT). According to DFT formalisms, the ATG-fSWCNTs increases its structural distortion and solubility both for the zigzag and armchair configurations as the concentration of ATG groups increases. The energy pattern is size dependent, as the size of the (n,0) and (n,n) tube is incrementally increased the binding energy (BE) and solvation free energy (SFE) decreases. The BE and SFE profile of the ATG-(n,0) fSWCNTs was found out to display a repeating high (for even n) and low (for odd n) pattern due to π bonding structures manifested in the corresponding electronic HOMO-LUMO gaps. © 2017 Elsevier B.V.
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Digitial Object Identifier (DOI)
10.1016/j.molliq.2017.07.107
Recommended Citation
Mananghaya, M., Santos, G. C., & Yu, D. N. (2017). Solubility of amide functionalized single wall carbon nanotubes: A quantum mechanical study. Journal of Molecular Liquids, 242, 1208-1214. https://doi.org/10.1016/j.molliq.2017.07.107
Disciplines
Chemical Engineering
Keywords
Amides—Solubility; Carbon nanotubes; Quantum theory
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