Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight

Department of Physics and Chemistry, Tashkent Institute of Irrigation and Agricultural Mechanization Engineers, Kori Niyoziy 39, Tashkent 100000, Uzbekistan

Department of Physics, National University of Uzbekistan, Universitet 4, Tashkent 100174, Uzbekistan

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College of Engineering, Akfa University, Little Ring Road 17, Tashkent 100095, Uzbekistan

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Pharmaceutical Science Laboratory and Structural Bioinformatics Laboratory, Faculty of Science and Engineering, Åbo Akademi University, FI-20520 Turku, Finland

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Department of Natural and Mathematic Sciences, Turin Polytechnic University in Tashkent, Little Ring Road 17, Tashkent 100095, Uzbekistan

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Department of Chemistry, National University of Uzbekistan, Universitet 4, Tashkent 100174, Uzbekistan

Authors to whom correspondence should be addressed.

Academic Editor: Paolo Restuccia

Crystals 2021, 11(10), 1174; https://doi.org/10.3390/cryst11101174

Received: 23 August 2021 / Revised: 15 September 2021 / Accepted: 18 September 2021 / Published: 27 September 2021

(This article belongs to the Topic First-Principles Simulation—Nano-Theory)

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Abstract

(1) Background: Currently, nanomaterials have been broadly used in various applications including engineering, medicine and biology. One of the carbon allotropes such as carbon nanotubes (CNTs) implemented for fabrication of nanocomposite materials due to the hypersensitivity. The combined design of nanomaterial with chitosan (CS) and CNT expands the field of exploitation from biosensing and tissue engineering to water desalination. Therefore, the penetration of CS into CNT provides a valuable insight into the interactions between CS and CNT. (2) Methods: We performed molecular dynamics simulations, applying the umbrella sampling method, in order to calculate the potential mean force between CS and CNT. (3) Results: The estimated penetration free energies showed that CS is favorable to the penetration into CNT cavities. However, the penetration nature differs depending on the CNT’s architecture. (4) Conclusions: Our finding revealed the CS penetration process into CNT with nanoscale precision. The investigation results assist in a better understanding of the nanocomposite materials based on CS-CNT. View Full-Text

Keywords: carbon nanotube; chitosan; functional modification; molecular dynamics; penetration; free energy profile

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited

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MDPI and ACS Style

Razzokov, J.; Marimuthu, P.; Saidov, K.; Ruzimuradov, O.; Mamatkulov, S. Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight. Crystals 2021, 11, 1174. https://doi.org/10.3390/cryst11101174

AMA Style

Razzokov J, Marimuthu P, Saidov K, Ruzimuradov O, Mamatkulov S. Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight. Crystals. 2021; 11(10):1174. https://doi.org/10.3390/cryst11101174

Chicago/Turabian Style

Razzokov, Jamoliddin, Parthiban Marimuthu, Kamoladdin Saidov, Olim Ruzimuradov, and Shavkat Mamatkulov. 2021. "Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight" Crystals 11, no. 10: 1174. https://doi.org/10.3390/cryst11101174

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Penetration of Chitosan into the Single Walled Armchair Carbon Nanotubes: Atomic Scale Insight

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