Adsorption of Evans blue and Congo red on carbon nanotubes and its influence on the fracture parameters of defective and functionalized carbon nanotubes studied using computational methods

Jagusiak, Anna; Goclon, Jakub; Pańczyk, Tomasz

doi:10.1016/j.apsusc.2020.148236

Cited by 16 publications

(6 citation statements)

References 32 publications

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“…We believe that the structures obtained from cyclo[18]carbon may be present in the terminal areas of various carbonaceous materials. According to our previous experience with the analysis of fracture phenomena of carbon nanotubes using reactive empirical bond-order potential (ai-REBO) [ 58 , 59 ], we can expect that the newly created surfaces of carbonaceous materials are very rich in non-stoichiometric lineages between carbon atoms [ 60 ]. That conclusion is not surprising since SEM/TEM images of amorphous carbons or even formally well-defined carbon nanostructures are locally, in the atomic length scale, highly corrugated.…”

Section: Discussionmentioning

confidence: 99%

From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions

Brzyska

Pańczyk

Woliński

2022

IJMS

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In this paper, we present a number of novel pure-carbon structures generated from cyclo[18]carbon. Due to the very high reactivity of cyclo[18]carbon, it is possible to link these molecules together to form bigger molecular systems. In our studies, we generated new structures containing 18, 36 and 72 carbon atoms. They are of different shapes including ribbons, sheets and tubes. All these new structures were obtained in virtual reactions driven by external forces. For every reaction, the energy requirement was evaluated exactly when the corresponding transition state was found or it was estimated through our new approach. A small HOMO–LUMO gap in these nanostructures indicates easy excitations and the multiple bonds network indicates their high reactivity. Both of these factors suggest that some potential applications of the new nanostructures are as components of therapeutically active carbon quantum dots, terminal fragments of graphene or carbon nanotubes obtained after fracture or growing in situ in catalytic reactions leading to the formation of carbonaceous materials.

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Section: Discussionmentioning

confidence: 99%

From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions

Brzyska

Pańczyk

Woliński

2022

IJMS

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“…21,22 That potential very well reproduces the mechanical properties of carbon nanotubes including their fracture phenomena. 23 Thus, the whole functionalized nanotube is internally (all carbon atoms including the ones from COOH groups) described by the AIREBO potential and the mechanical properties of the nanotubes are adequately described by that many-body potential. At the same time, the nanotube, including the COOH groups, is seen by other molecules as a GAFF molecule because each carbon atom has also Lennard-Jones (and electrostatic) parameters of aromatic carbon atoms ("ca" GAFF type) for intermolecular interactions.…”

Section: Methodsmentioning

confidence: 99%

“…The internal structures of CNTs were described by the well-known semiempirical AIREBO many-body potential. , That potential very well reproduces the mechanical properties of carbon nanotubes including their fracture phenomena . Thus, the whole functionalized nanotube is internally (all carbon atoms including the ones from COOH groups) described by the AIREBO potential and the mechanical properties of the nanotubes are adequately described by that many-body potential.…”

Section: Methodsmentioning

confidence: 99%

“…However, in this case, the template molecule was the slab of three adjacent benzene rings from a graphene sheet with COOH group linked to the central carbon atom, as shown in Figure C (left). A detailed description of that functionalization procedure was recently published in ref . The density of sidewall carboxyl groups was assumed to be 2% of the total number of carbon atoms in the nanotube.…”

Section: Methodsmentioning

confidence: 99%

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Protonation of Cytosine-Rich Telomeric DNA Fragments by Carboxylated Carbon Nanotubes: Insights from Computational Studies

et al. 2021

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In this work, we studied, using computational methods, the protonation reactions of telomeric DNA fragments being due to interaction with carboxylated carbon nanotubes. The applied computational methodology is divided into two stages. (i) Using classical molecular dynamics, we generated states in which carboxyl groups are brought to the vicinity of nitrogen atoms within the cytosine rings belonging to the DNA duplex. (ii) From these states, we selected two systems for systematic quantum chemical studies aimed at the analysis of proton-transfer reactions between the carboxyl groups and nitrogen atoms within the cytosine rings. Results of molecular dynamics calculations led to the conclusion that sidewall-functionalized carbon nanotubes deliver carboxyl groups slightly more effectively than the on-tip-functionalized ones. The latter can provide carboxyl groups in various arrangements and more diverse quality of approach of carboxyl groups to the cytosines; however, the differences between various arrangements of carboxyl groups are still not big. It was generally observed that narrow nanotubes can access the cytosine pocket easier than wider ones. Quantum chemical calculations led however to the conclusion that a direct proton transfer from the carboxyl group to the nitrogen atom within the cytosine ring is impossible under normal conditions. Precisely, we detected either very high activation barrier for the proton-transfer reaction or instability of the reaction product, i.e., its spontaneous decomposition toward reaction substrates.

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“…The cellular uptake of SWCNTs can also be tuned by the surface functionalization of SWC-NTs, which can be utilized to enhance the therapeutic effect on the targeted cells [110]. All these can improve the suitability of functionalized SWCNTs for applications [111][112][113][114][115][116][117][118][119][120][121][122][123][124][125][126].…”

Section: Nanobiotechnology 231 Overview Of Reportsmentioning

confidence: 99%

Applications of Filled Single-Walled Carbon Nanotubes: Progress, Challenges, and Perspectives

Kharlamova

Kramberger

2021

Nanomaterials

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Single-walled carbon nanotubes (SWCNTs), which possess electrical and thermal conductivity, mechanical strength, and flexibility, and are ultra-light weight, are an outstanding material for applications in nanoelectronics, photovoltaics, thermoelectric power generation, light emission, electrochemical energy storage, catalysis, sensors, spintronics, magnetic recording, and biomedicine. Applications of SWCNTs require nanotube samples with precisely controlled and customized electronic properties. The filling of SWCNTs is a promising approach in the fine-tuning of their electronic properties because a large variety of substances with appropriate physical and chemical properties can be introduced inside SWCNTs. The encapsulation of electron donor or acceptor substances inside SWCNTs opens the way for the Fermi-level engineering of SWCNTs for specific applications. This paper reviews the recent progress in applications of filled SWCNTs and highlights challenges that exist in the field.

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Adsorption of Evans blue and Congo red on carbon nanotubes and its influence on the fracture parameters of defective and functionalized carbon nanotubes studied using computational methods

Cited by 16 publications

References 32 publications

From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions

From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions

Protonation of Cytosine-Rich Telomeric DNA Fragments by Carboxylated Carbon Nanotubes: Insights from Computational Studies

Applications of Filled Single-Walled Carbon Nanotubes: Progress, Challenges, and Perspectives

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