Dispersion Free Energy of Carbon Nanotubes in Water Systems

Dispersion Free Energy of Carbon Nanotubes in Water Systems

Dispersion free energies of pristine, carboxyl-functionalized (oxidized), and methyl-functionalized carbon nanotubes (CNTs) are calculated by combining molecular dynamics simulation with the thermodynamic integration method. The results show that the steric effect of the functionalized group on the...

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Bibliographic Details
Published in:Chemistry letters Vol. 52; no. 3; pp. 156 - 159
Main Authors: Jono, Ryota, Tejima, Syogo, Fujita, Jun-ichi
Format: Journal Article
Language:English
Published: Tokyo The Chemical Society of Japan 05-03-2023
Chemical Society of Japan
Subjects:
Carbon nanotubes
Dispersion
Free energy
Molecular dynamics
Carbon nanotubes
Free energy
Solubility
Online Access:Get full text
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Summary:Dispersion free energies of pristine, carboxyl-functionalized (oxidized), and methyl-functionalized carbon nanotubes (CNTs) are calculated by combining molecular dynamics simulation with the thermodynamic integration method. The results show that the steric effect of the functionalized group on the CNT surface contributes to the dispersion of CNT, regardless of whether the chemical group is hydrophilic or hydrophobic. Moreover, modulating the steric effect degree can be helpful in dispersing CNT bundles not only in water but in any solvent.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.230011