Impact of Single-Walled Carbon Nanotube Functionalization on Ion and Water Molecule Transport at the Nanoscale

Nanofluidics has a very promising future owing to its numerous applications in many domains. It remains, however, very difficult to understand the basic physico-chemical principles that control the behavior of solvents confined in nanometric channels. Here, water and ion transport in carbon nanotube...

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Bibliographic Details
Published in:Nanomaterials (Basel, Switzerland) Switzerland), 2024-01, Vol.14 (1), p.117
Main Authors: Mejri, Alia, Arroyo, Nicolas, Herlem, Guillaume, Palmeri, John, Manghi, Manoel, Henn, François, Picaud, Fabien
Format: Article
Language:English
Subjects:
Analysis
Carbon
carbon nanotube
Chirality
Electric fields
Electrons
Fluid Dynamics
Fluidics
Graphene
Hydraulic measurements
Identification and classification
Influence
Ion transport
Ions
Microfluidics
Molecular dynamics
nanofluidics
Nanofluids
Nanotechnology
Nanotubes
Phase transitions
Physics
Properties
simulations
Single wall carbon nanotubes
Water chemistry
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Summary:Nanofluidics has a very promising future owing to its numerous applications in many domains. It remains, however, very difficult to understand the basic physico-chemical principles that control the behavior of solvents confined in nanometric channels. Here, water and ion transport in carbon nanotubes is investigated using classical force field molecular dynamics simulations. By combining one single walled carbon nanotube (uniformly charged or not) with two perforated graphene sheets, we mimic single nanopore devices similar to experimental ones. The graphitic edges delimit two reservoirs of water and ions in the simulation cell from which a voltage is imposed through the application of an external electric field. By analyzing the evolution of the electrolyte conductivity, the role of the carbon nanotube geometric parameters (radius and chirality) and of the functionalization of the carbon nanotube entrances with OH or COO groups is investigated for different concentrations of group functions.
ISSN:2079-4991
2079-4991
DOI:10.3390/nano14010117